+ [[ hB != hxB ]] + echo 'Start of Lmod init/bash script to define the module command' Start of Lmod init/bash script to define the module command + LMOD_PKG=/usr/share/lmod/lmod + LMOD_DIR=/usr/share/lmod/lmod/libexec + LMOD_CMD=/usr/share/lmod/lmod/libexec/lmod + MODULESHOME=/usr/share/lmod/lmod + export LMOD_PKG + export LMOD_CMD + export LMOD_DIR + export MODULESHOME + LMOD_VERSION=6.6 + export LMOD_VERSION + '[' : '!=' : ']' + unalias ml + true ++ echo YES ++ /usr/bin/tr '[:upper:]' '[:lower:]' + export_module=yes + '[' -n '4.4.20(1)-release' -a yes '!=' no ']' + export -f module + export -f ml + unset export_module + '[' -n '' ']' + '[' 4 -ge 3 ']' + '[' -r /usr/share/lmod/lmod/init/lmod_bash_completions ']' + '[' -n '' ']' + [[ hB != hxB ]] + echo 'End of Lmod init/bash script to define the module command' End of Lmod init/bash script to define the module command + source /etc/profile ++ '[' '' ']' ++ '[' -d /etc/profile.d ']' ++ for i in /etc/profile.d/*.sh ++ '[' -r /etc/profile.d/01-locale-fix.sh ']' ++ . /etc/profile.d/01-locale-fix.sh ++++ /usr/bin/locale-check C.UTF-8 +++ eval ++ for i in /etc/profile.d/*.sh ++ '[' -r /etc/profile.d/apps-bin-path.sh ']' ++ . /etc/profile.d/apps-bin-path.sh +++ snap_bin_path=/snap/bin +++ '[' -n '' -a -n /home/joao.ribeiro/bin:/home/joao.ribeiro/.local/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin ']' +++ '[' -z /usr/local/share:/usr/share:/var/lib/snapd/desktop ']' +++ snap_xdg_path=/var/lib/snapd/desktop +++ '[' -n '' -a -n /usr/local/share:/usr/share:/var/lib/snapd/desktop ']' ++ for i in /etc/profile.d/*.sh ++ '[' -r /etc/profile.d/bash_completion.sh ']' ++ . /etc/profile.d/bash_completion.sh +++ '[' -n '4.4.20(1)-release' -a -n '' -a -z '' ']' ++ for i in /etc/profile.d/*.sh ++ '[' -r /etc/profile.d/cedilla-portuguese.sh ']' ++ . /etc/profile.d/cedilla-portuguese.sh +++ '[' en = pt -a en '!=' pt ']' ++ for i in /etc/profile.d/*.sh ++ '[' -r /etc/profile.d/sysstat.sh ']' ++ . /etc/profile.d/sysstat.sh +++ '[' -z auto ']' ++ for i in /etc/profile.d/*.sh ++ '[' -r /etc/profile.d/z00_lmod.sh ']' ++ . /etc/profile.d/z00_lmod.sh +++ '[' -z '' ']' +++ '[' -z '' ']' +++ export USER=joao.ribeiro +++ USER=joao.ribeiro ++++ uname +++ export LMOD_sys=Linux +++ LMOD_sys=Linux ++++ uname -m +++ LMOD_arch=x86_64 +++ '[' xLinux = xAIX ']' +++ export LMOD_arch +++ export LMOD_SETTARG_CMD=: +++ LMOD_SETTARG_CMD=: +++ export LMOD_FULL_SETTARG_SUPPORT=no +++ LMOD_FULL_SETTARG_SUPPORT=no +++ export LMOD_COLORIZE=yes +++ LMOD_COLORIZE=yes +++ export LMOD_PREPEND_BLOCK=normal +++ LMOD_PREPEND_BLOCK=normal ++++ /usr/share/lmod/lmod/libexec/addto --append MODULEPATH /software_common/module_config_latest +++ export MODULEPATH=/usr/share/lmod/lmod/modulefiles/Core:/software_common/module_config_latest +++ MODULEPATH=/usr/share/lmod/lmod/modulefiles/Core:/software_common/module_config_latest ++++ /usr/share/lmod/lmod/libexec/addto --append MODULEPATH /usr/share/lmod/lmod/modulefiles/Core +++ export MODULEPATH=/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core +++ MODULEPATH=/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core +++ export MODULESHOME=/usr/share/lmod/lmod +++ MODULESHOME=/usr/share/lmod/lmod +++ export BASH_ENV=/usr/share/lmod/lmod/init/bash +++ BASH_ENV=/usr/share/lmod/lmod/init/bash +++ '[' -z /usr/share/lmod/lmod/share/man:: ']' ++++ /usr/share/lmod/lmod/libexec/addto MANPATH /usr/share/lmod/lmod/share/man +++ export MANPATH=/usr/share/lmod/lmod/share/man:: +++ MANPATH=/usr/share/lmod/lmod/share/man:: +++ PS_CMD=/bin/ps +++ '[' '!' -x /bin/ps ']' ++++ /bin/ps -p 7924 -ocomm= +++ my_shell=slurm_script +++ '[' -f /usr/share/lmod/lmod/init/slurm_script ']' +++ . /usr/share/lmod/lmod/init/bash ++++ [[ hB != hxB ]] ++++ echo 'Start of Lmod init/bash script to define the module command' ++++ LMOD_PKG=/usr/share/lmod/lmod ++++ LMOD_DIR=/usr/share/lmod/lmod/libexec ++++ LMOD_CMD=/usr/share/lmod/lmod/libexec/lmod ++++ MODULESHOME=/usr/share/lmod/lmod ++++ export LMOD_PKG ++++ export LMOD_CMD ++++ export LMOD_DIR ++++ export MODULESHOME ++++ LMOD_VERSION=6.6 ++++ export LMOD_VERSION ++++ '[' : '!=' : ']' ++++ unalias ml ++++ true +++++ echo YES +++++ /usr/bin/tr '[:upper:]' '[:lower:]' ++++ export_module=yes ++++ '[' -n '4.4.20(1)-release' -a yes '!=' no ']' ++++ export -f module ++++ export -f ml ++++ unset export_module ++++ '[' -n '' ']' ++++ '[' 4 -ge 3 ']' ++++ '[' -r /usr/share/lmod/lmod/init/lmod_bash_completions ']' ++++ '[' -n '' ']' ++++ [[ hB != hxB ]] ++++ echo 'End of Lmod init/bash script to define the module command' ++ for i in /etc/profile.d/*.sh ++ '[' -r /etc/profile.d/Z97-byobu.sh ']' ++ . /etc/profile.d/Z97-byobu.sh +++ '[' -r /usr/bin/byobu-launch ']' +++ '[' '' = 0 ']' +++ '[' '' = 1 ']' +++ '[' -e /etc/byobu/autolaunch ']' +++ '[' '' = byobu ']' +++ '[' '' = byobu-screen ']' +++ '[' '' = byobu-tmux ']' ++ for i in /etc/profile.d/*.sh ++ '[' -r /etc/profile.d/Z99-cloudinit-warnings.sh ']' ++ . /etc/profile.d/Z99-cloudinit-warnings.sh +++ cloud_init_warnings +++ command -v local +++ local _local=local +++ local warning= idir=/var/lib/cloud/instance n=0 +++ local warndir=/var/lib/cloud/instance/warnings +++ local ufile=/home/joao.ribeiro/.cloud-warnings.skip sfile=/var/lib/cloud/instance/warnings/.skip +++ '[' -d /var/lib/cloud/instance/warnings ']' +++ return 0 +++ unset cloud_init_warnings ++ for i in /etc/profile.d/*.sh ++ '[' -r /etc/profile.d/Z99-cloud-locale-test.sh ']' ++ . /etc/profile.d/Z99-cloud-locale-test.sh +++ '[' -f /home/joao.ribeiro/.cloud-locale-test.skip -o -f /var/lib/cloud/instance/locale-check.skip ']' +++ locale_warn +++ locale +++ command -v local +++ local _local=local +++ local bad_names= bad_lcs= key= val= var= vars= bad_kv= +++ local w1 w2 w3 w4 remain +++ '[' '' = zsh ']' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LANG +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LANGUAGE +++ val= +++ val= +++ val= +++ vars=' LANG=en_US.UTF-8 LANGUAGE=' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_CTYPE +++ val='"en_US.UTF-8"' +++ val='en_US.UTF-8"' +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_NUMERIC +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_TIME +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_COLLATE +++ val='"en_US.UTF-8"' +++ val='en_US.UTF-8"' +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_MONETARY +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 LC_MONETARY=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_MESSAGES +++ val='"en_US.UTF-8"' +++ val='en_US.UTF-8"' +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_PAPER +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 LC_PAPER=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_NAME +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 LC_PAPER=en_US.UTF-8 LC_NAME=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_ADDRESS +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 LC_PAPER=en_US.UTF-8 LC_NAME=en_US.UTF-8 LC_ADDRESS=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_TELEPHONE +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 LC_PAPER=en_US.UTF-8 LC_NAME=en_US.UTF-8 LC_ADDRESS=en_US.UTF-8 LC_TELEPHONE=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_MEASUREMENT +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 LC_PAPER=en_US.UTF-8 LC_NAME=en_US.UTF-8 LC_ADDRESS=en_US.UTF-8 LC_TELEPHONE=en_US.UTF-8 LC_MEASUREMENT=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_IDENTIFICATION +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ val=en_US.UTF-8 +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 LC_PAPER=en_US.UTF-8 LC_NAME=en_US.UTF-8 LC_ADDRESS=en_US.UTF-8 LC_TELEPHONE=en_US.UTF-8 LC_MEASUREMENT=en_US.UTF-8 LC_IDENTIFICATION=en_US.UTF-8' +++ read -r w1 w2 w3 w4 remain +++ case "$w1" in +++ key=LC_ALL +++ val= +++ val= +++ val= +++ vars=' LANG=en_US.UTF-8 LANGUAGE= LC_CTYPE=en_US.UTF-8 LC_NUMERIC=en_US.UTF-8 LC_TIME=en_US.UTF-8 LC_COLLATE=en_US.UTF-8 LC_MONETARY=en_US.UTF-8 LC_MESSAGES=en_US.UTF-8 LC_PAPER=en_US.UTF-8 LC_NAME=en_US.UTF-8 LC_ADDRESS=en_US.UTF-8 LC_TELEPHONE=en_US.UTF-8 LC_MEASUREMENT=en_US.UTF-8 LC_IDENTIFICATION=en_US.UTF-8 LC_ALL=' +++ read -r w1 w2 w3 w4 remain +++ bad_lcs= +++ bad_kv= +++ '[' -n '' ']' +++ return 0 +++ unset locale_warn ++ unset i + export CUDA_HOME=/usr/local/cuda-11.0 + CUDA_HOME=/usr/local/cuda-11.0 + module load cuda/11.0 ++ /usr/share/lmod/lmod/libexec/lmod bash load cuda/11.0 + eval 'LMOD_DEFAULT_MODULEPATH="/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'MODULEPATH="/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core";' export 'MODULEPATH;' 'CUDA_HOME="/usr/local/cuda-11.0";' export 'CUDA_HOME;' 'LD_LIBRARY_PATH="/usr/local/cuda-11.0/lib64";' export 'LD_LIBRARY_PATH;' 'LMOD_DEFAULT_MODULEPATH="/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core";' export 'LMOD_DEFAULT_MODULEPATH;' 'LOADEDMODULES="cuda/11.0";' export 'LOADEDMODULES;' 'MODULEPATH="/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core";' export 'MODULEPATH;' '_LMFILES_="/software_common/module_config_latest/cuda/11.0";' export '_LMFILES_;' '_ModuleTable001_="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";' export '_ModuleTable001_;' '_ModuleTable002_="X2NvbW1vbi9tb2R1bGVfY29uZmlnX2xhdGVzdCIsIi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL3NvZnR3YXJlX2NvbW1vbi9tb2R1bGVfY29uZmlnX2xhdGVzdDovdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIixbInZlcnNpb24iXT0yLH0=";' export '_ModuleTable002_;' '_ModuleTable_Sz_="2";' export '_ModuleTable_Sz_;' ++ LMOD_DEFAULT_MODULEPATH=/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core ++ export LMOD_DEFAULT_MODULEPATH ++ MODULEPATH=/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ CUDA_HOME=/usr/local/cuda-11.0 ++ export CUDA_HOME ++ LD_LIBRARY_PATH=/usr/local/cuda-11.0/lib64 ++ export LD_LIBRARY_PATH ++ LMOD_DEFAULT_MODULEPATH=/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core ++ export LMOD_DEFAULT_MODULEPATH ++ LOADEDMODULES=cuda/11.0 ++ export LOADEDMODULES ++ MODULEPATH=/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core ++ export MODULEPATH ++ _LMFILES_=/software_common/module_config_latest/cuda/11.0 ++ export _LMFILES_ ++ _ModuleTable001_=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 ++ export _ModuleTable001_ ++ _ModuleTable002_=X2NvbW1vbi9tb2R1bGVfY29uZmlnX2xhdGVzdCIsIi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL3NvZnR3YXJlX2NvbW1vbi9tb2R1bGVfY29uZmlnX2xhdGVzdDovdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIixbInZlcnNpb24iXT0yLH0= ++ export _ModuleTable002_ ++ _ModuleTable_Sz_=2 ++ export _ModuleTable_Sz_ + '[' 0 = 0 ']' ++ : -s sh + eval ++ pwd + echo pwd=/projects2/joao.ribeiro/amber_20_a40s/amber20 pwd=/projects2/joao.ribeiro/amber_20_a40s/amber20 + [[ ! -e ./amber.sh ]] + source ./amber.sh ++ '[' -n ./amber.sh ']' ++ this_script=./amber.sh ++++ dirname ./amber.sh +++ cd . +++ pwd ++ export AMBERHOME=/projects2/joao.ribeiro/amber_20_a40s/amber20 ++ AMBERHOME=/projects2/joao.ribeiro/amber_20_a40s/amber20 ++ export PATH=/projects2/joao.ribeiro/amber_20_a40s/amber20/bin:/home/joao.ribeiro/bin:/home/joao.ribeiro/.local/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin ++ PATH=/projects2/joao.ribeiro/amber_20_a40s/amber20/bin:/home/joao.ribeiro/bin:/home/joao.ribeiro/.local/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin ++ '[' 1 = 1 ']' ++ '[' -z /usr/local/cuda-11.0/lib64 ']' ++ export LD_LIBRARY_PATH=/projects2/joao.ribeiro/amber_20_a40s/amber20/lib:/usr/local/cuda-11.0/lib64 ++ LD_LIBRARY_PATH=/projects2/joao.ribeiro/amber_20_a40s/amber20/lib:/usr/local/cuda-11.0/lib64 ++ '[' 1 = 1 ']' ++ '[' -z '' ']' ++ export PERL5LIB=/projects2/joao.ribeiro/amber_20_a40s/amber20/lib/perl ++ PERL5LIB=/projects2/joao.ribeiro/amber_20_a40s/amber20/lib/perl ++ '[' 1 = 1 ']' ++ '[' -z '' ']' ++ export PYTHONPATH=/projects2/joao.ribeiro/amber_20_a40s/amber20/lib/python2.7/site-packages ++ PYTHONPATH=/projects2/joao.ribeiro/amber_20_a40s/amber20/lib/python2.7/site-packages + set -e + cat ./amber.sh # Source this script to add the variables necessary to use Amber to your shell. # This script must be located in the Amber root folder! # Amber was configured on 2021-07-08 at 14:45:44 # determine file path of this script (credit http://unix.stackexchange.com/questions/96203/find-location-of-sourced-shell-script) if [ -n "$BASH_SOURCE" ]; then this_script="$BASH_SOURCE" elif [ -n "$DASH_SOURCE" ]; then this_script="$DASH_SOURCE" elif [ -n "$ZSH_VERSION" ]; then setopt function_argzero this_script="$0" elif eval '[[ -n ${.sh.file} ]]' 2>/dev/null; then eval 'this_script=${.sh.file}' else echo 1>&2 "Unsupported shell. Please use bash, dash, ksh93 or zsh." exit 2 fi export AMBERHOME=$(cd "$(dirname "$this_script")"; pwd) export PATH="$AMBERHOME/bin:$PATH" # Add Amber lib folder to LD_LIBRARY_PATH (if your platform supports it) # Note that LD_LIBRARY_PATH is only necessary to help Amber's Python programs find their dynamic libraries, # unless Amber has been moved from where it was installed. if [ 1 = 1 ]; then if [ -z "$LD_LIBRARY_PATH" ]; then export LD_LIBRARY_PATH="$AMBERHOME/lib" else export LD_LIBRARY_PATH="$AMBERHOME/lib:$LD_LIBRARY_PATH" fi fi # Add location of Amber Perl modules to default Perl search path (if your platform supports it) if [ 1 = 1 ]; then if [ -z "$PERL5LIB" ]; then export PERL5LIB="$AMBERHOME/lib/perl" else export PERL5LIB="$AMBERHOME/lib/perl:$PERL5LIB" fi fi # Add location of Amber Python modules to default Python search path (if your platform supports it) if [ 1 = 1 ]; then if [ -z "$PYTHONPATH" ]; then export PYTHONPATH="$AMBERHOME/lib/python2.7/site-packages" else export PYTHONPATH="$AMBERHOME/lib/python2.7/site-packages:$PYTHONPATH" fi fi ++ find . -name 'run.testCase.*' ++ find . -name 'Run.*' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/phmd/implicit/Run.phmd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_mass/pentadiene/Run.pentadiene ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_mass/pent_LES_PIMD/Run.pentadiene ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/middle-scheme/PIMD_Constr_Andersen_water/Run.ADS_LF ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/middle-scheme/QMMM_Constr_ALA_Methol/Run.qmmm.MPI ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/middle-scheme/QMMM_Constr_ALA_Methol/Run.qmmm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/middle-scheme/MD_Unconstr_Langevin_water/Run.LGV_LF.MPI ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/middle-scheme/MD_Unconstr_Langevin_water/Run.LGV_LF ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/middle-scheme/PIMD_Langevin_water/Run.LGV_LF ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/middle-scheme/MD_Constr_Langevin_water/Run.LGV_LF.MPI ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/middle-scheme/MD_Constr_Langevin_water/Run.LGV_LF ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/middle-scheme/REMD_Constr_ALA/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/noesy/Run.noesy ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/dna_pol/Run.dna_pol ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_music/pt-water-gal17/Run.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_music/gal17-electrostatics/Run.shiftC ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_music/gal17-electrostatics/Run.pme ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_music/gal17-electrostatics/Run.shiCoushoCor ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_music/gal17-TI/Run.ti ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_music/ptsurf-12h2o/Run.music-energy ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_music/pt-water-vsgal17/Run.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_music/gal17-barostat/Run.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_ggcc/Run.test4 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_ggcc/Run.test3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_ggcc/Run.test1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_ggcc/Run.test2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/scaledMD/Run.scaledMD ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nonper/Run.nonper.belly ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nonper/Run.classic.nocut ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nonper/Run.nonper.nocut ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nonper/Run.nonper ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nonper/Run.egb6 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nonper/Run.nonper.belly.mask ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nonper/Run.cap ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nonper/Run.nonper.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_tsr/Run.tsrb.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut_lowmem/Run.MG_QM_water_MM_MD ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/dftb3/nma-h2o-box/Run.nma-spcfw-15.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/dftb3/water/Run.h2o.go ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/dftb3/water/Run.h2o.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/pure_QM_MD_tight_p_DFTB/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/pure_QM_MD_tight_p_DFTB/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_DFTB/Run.crambin_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_DFTB/Run.crambin_md_hot_start ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_DFTB/Run.crambin ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB/Run.1NLN_MD_ntb1_aq2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB/Run.1NLN_MD_ntb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB/Run.1NLN_MD_ntb1_lnk_dis_neg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB/Run.1NLN_MD_ntb1_aq1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB/Run.1NLN_MD_ntb1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB/Run.1NLN_min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB/Run.1NLN_MD_ntb1_lnk_method2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB/Run.1NLN_MD_ntb1_aq1_disp ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/1NLN_periodic_lnk_atoms_DFTB/Run.1NLN_MD_ntb1_qmewald2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_qmgb2/Run.lysine_md_adjust_q2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_qmgb2/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_qmgb2/Run.lysine_md_adjust_q1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_qmgb2/Run.lysine_md_igb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_qmgb2/Run.lysine_md_igb5 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_qmgb2/Run.lysine_md_igb7 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_qmgb2/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_qmgb0/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_qmgb0/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/pure_QM_MD_shake_DFTB/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut/Run.MG_QM_water_MM_MD ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_qmcut/Run.MG_QM_water_MM ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_calc_mulliken/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_calc_mulliken/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/pure_QM_MD_DFTB/Run.nma_md_qmgb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/pure_QM_MD_DFTB/Run.nma_md_qmgb2_saltcon ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/pure_QM_MD_DFTB/Run.nma_md_qmgb1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/pure_QM_MD_DFTB/Run.nma_disp ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/pure_QM_MD_DFTB/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/pure_QM_MD_DFTB/Run.nma_md_qmgb0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/pure_QM_MD_DFTB/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB_qmgb2_alpb/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/Run.notimaged_md_pme ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/Run.img_center_bigqmcut_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/Run.notimaged_md_pme_qmewald ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/Run.img_center_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/Run.imaged_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/Run.imaged ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/Run.notimaged_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/Run.notimaged ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/MG_QM_water_MM_DFTB_periodic/Run.img_center ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_2_DFTB/Run.crambin_md_qmgb2_aq1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_2_DFTB/Run.crambin ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_2_DFTB/Run.crambin_md_qmgb2_aq2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_2_DFTB/Run.crambin_md_qmgb2_alpb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_2_DFTB/Run.crambin_md_qmgb2_saltcon ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_2_DFTB/Run.crambin_md_qmgb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_2_DFTB/Run.crambin_md_calc_mulliken ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/crambin_2_DFTB/Run.crambin_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/tip3p_cap_DFTB/Run.tip3p_cap_md.shake ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/tip3p_cap_DFTB/Run.tip3p_cap_md.shake_qmshakeoff ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/tip3p_cap_DFTB/Run.tip3p_cap_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/tip3p_cap_DFTB/Run.tip3p_cap ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB/Run.lysine_md_lnk_method2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB/Run.lysine_md_lnk_dis_neg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/lysine_DFTB/Run.lysine_md_qmmm_int0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_pme_ntb2_link_atoms ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_ewald_ntb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_pme_ntb2_telec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_pme_ntb2_qmewald2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_ewald_ntb1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_pme_ntb2_link_atoms_aq1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_pme_ntb1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_ewald_ntb1_link_atoms ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_ewald_ntb1_qmewald2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_pme_ntb2_link_atoms_aq2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/aladip_tip3p_ewaldpme/Run.aladip_pme_ntb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/3rd-order/water/Run.water ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/3rd-order/water/Run.water_read_mdin ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/3rd-order/water/Run.water_read_file ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/3rd-order/ala8/Run.ala8_PR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_DFTB/3rd-order/ala8/Run.ala8_PA ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_rism3d_asfe_oin/Run.ala ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rrem_gb_2rep_nonboltzmann/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat_oct/Run.pure_wat_oct ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/LES_noPME/Run.LESmd.rdiel ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/LES_noPME/Run.LESmd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/alp/Run.alp ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/2_million_atom/Run.2mil.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/2_million_atom/Run.2mil.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/2_million_atom/Run.2mil.rst.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/phmd_remd/implicit/Run.phmdremd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ephtremd/implicit/Run.ephtremd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ephtremd/explicit/Run.ephtremd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rem_wat/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_4/420D/Run.420D.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_4/1F81/Run.1F81.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_0/polyALA/Run.polyALA.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_0/dadt/Run.dadt.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_0/polyAT/Run.polyAT.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_0/argasp/Run.argasp.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_0/lysasp/Run.lysasp.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_0/dgdc/Run.dgdc.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_2/polyAT/Run.polyAT.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_2/dgdc/Run.dgdc.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_2/argasp/Run.argasp.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_2/lysasp/Run.lysasp.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_2/polyALA/Run.polyALA.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_2/dadt/Run.dadt.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_1/dgdc/Run.dgdc.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_1/argasp/Run.argasp.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_1/polyAT/Run.polyAT.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_1/polyALA/Run.polyALA.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_1/dadt/Run.dadt.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_frc/dbf_1/lysasp/Run.lysasp.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/dhfr/Run.dhfr.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/dhfr/Run.shadow ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/dhfr/Run.dhfr.classic ']' + for n in $(find . -name 'Run.*') + '[' '!' -x 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./test/PIMD/full_cmd_water/equilib/Run.full_cmd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/PIMD/part_cmd_water/start/Run.cmdyn ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/PIMD/part_cmd_water/equilib/Run.cmdyn ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/PIMD/part_cmd_water/restart/Run.cmdyn ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/PIMD/part_pimd_helium/Run.pimd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/PIMD/part_pimd_water/Run.pimd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/2048_wat_gem/Run.2048_wat_nvt_gem.pmemd.gem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/2048_wat_gem/Run.2048_wat_MCbar_gem.pmemd.gem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb0/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb0/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x 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$(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/cysdip/Run.mndod-mm.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/cysdip/Run.mndod.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_periodic/Run.img_center ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_periodic/Run.img_center_bigqmcut_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_periodic/Run.notimaged ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_periodic/Run.img_center_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_periodic/Run.imaged_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_periodic/Run.imaged ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_periodic/Run.notimaged_md_pme ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_periodic/Run.notimaged_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_periodic/Run.notimaged_md_pme_qmewald_lowmem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_periodic/Run.notimaged_md_pme_qmewald ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PM6/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PM6/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PM6/Run.C6H4FCL_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_diag_routine_0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_qmgb3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_diag_routine_7 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_diag_routine_3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_qmgb2_saltcon ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_qmgb0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_diag_routine_4 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.C6H4FCL_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_diag_routine_6 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_qmgb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_diag_routine_5 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_qmgb1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD/Run.nma_md_diag_routine_2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pimd_gb/Run.pimd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_AM1/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_AM1/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/xcrd_build_test/Run.oct_nma_imaged ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/xcrd_build_test/Run.ortho_qmewald0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/xcrd_build_test/Run.truncoct_qmewald0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/xcrd_build_test/Run.oct_nma_noimage ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/meoh-nh3_PM6-DH+/Run.meoh-nh3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/meoh-nh3_PM6-DH+/Run.meoh-nh3_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3/Run.lysine_md_qmmm_int2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3/Run.lysine_md_lnk_dis_neg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3/Run.lysine_md_lnk_method2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3/Run.lysine_md_qmmm_int0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/variable_solvent/Run.mg_periodic_vsolv_wat ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/variable_solvent/Run.1NLN_MD_ntb1_vsolv ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb2_alpb/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/neb_gb/Run.neb_qmgb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/neb_gb/Run.neb_link_atoms ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/neb_gb/Run.neb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/neb_gb/Run.neb_link_atoms_qmgb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MechEm_nma-spcfwbox/Run.MechEm_PDDGPM3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MechEm_nma-spcfwbox/Run.MechEm_DFTB ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MMX2/Run.ammonia_dimer.x ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MMX2/Run.methanethiol.x ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MMX2/Run.water_dimer.x ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MMX2/Run.crambin_md_pm3mmx2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MMX2/Run.formic_acid_dimer.x ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PDDGPM3/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PDDGPM3/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PDDGPM3/Run.C6H4FCL_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_MNDO/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_MNDO/Run.C6H4FCL_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_MNDO/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_test_diagonalizers/Run.1NLN_dsyev ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_test_diagonalizers/Run.1NLN_dsyevr ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_test_diagonalizers/Run.1NLN_dspevd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_test_diagonalizers/Run.1NLN_dspev ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_test_diagonalizers/Run.1NLN_auto ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_test_diagonalizers/Run.1NLN_dsyevd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_test_diagonalizers/Run.1NLN_dspevx ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_test_diagonalizers/Run.1NLN_internal ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MMX/Run.formic_acid_dimer.x ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MMX/Run.crambin_md_pm3mmx ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MMX/Run.water_dimer.x ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MMX/Run.ammonia_dimer.x ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PDDGMNDO/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PDDGMNDO/Run.C6H4FCL_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PDDGMNDO/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/adqmmm_h2o-box/Run.adqmmm-fixedR-calc_wbk2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/adqmmm_h2o-box/Run.adqmmm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/qxd_waterDimer/Run.am1d.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/input_validation/Run.invalid_atom_ids ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/input_validation/Run.non_unique_qm_atoms ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_NUMER_DERIV/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_NUMER_DERIV/Run.nma_md_qmgb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_NUMER_DERIV/Run.nma_md_qmgb2_saltcon ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_NUMER_DERIV/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_NUMER_DERIV/Run.nma_md_qmgb0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_AM1/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_AM1/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_AM1/Run.C6H4FCL_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_calc_dipole/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_calc_dipole/Run.lysine_qmmm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_calc_dipole/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1-2-ethanediol_PM3CARB1/Run.PM3CARB1_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin/Run.crambin_md_hot_start ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin/Run.crambin_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin/Run.crambin ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM6/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM6/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin_PM6/Run.crambin ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin_PM6/Run.crambin_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_qmcut_lowmem/Run.MG_QM_water_MM_MD ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MAIS/Run.hcl_wat ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/PM3-MAIS/Run.zundel ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/tip3p_cap/Run.tip3p_cap_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/tip3p_cap/Run.tip3p_cap_md.shake_qmshakeoff ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/tip3p_cap/Run.tip3p_cap ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/tip3p_cap/Run.tip3p_cap_md.shake ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin_2/Run.crambin_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin_2/Run.crambin_md_qmgb2_saltcon ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin_2/Run.crambin_md_calc_mulliken ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin_2/Run.crambin ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin_2/Run.crambin_md_qmgb2_alpb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin_2/Run.crambin_md_qmgb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin_2/Run.crambin_md_qmgb2_aq2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/crambin_2/Run.crambin_md_qmgb2_aq1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_shake/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/2qwd/Run.2qwd_div ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/znme2/Run.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/znme2/Run.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_tight_p/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_tight_p/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_MD_ntb1_aq2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_MD_ntb1_aq2_NUMER_DERIV ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_MD_ntb1_lnk_dis_neg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_MD_ntb1_aq1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_MD_ntb1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_MD_ntb1_mmcorr ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_MD_ntb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_MD_ntb1_qmewald2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_MD_ntb1_lnk_method2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/1NLN_periodic_lnk_atoms/Run.1NLN_min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PDDGPM3_08/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_PDDGPM3_08/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_AM1_ADDMM/Run.nma_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/pure_QM_MD_AM1_ADDMM/Run.nma ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb2/Run.lysine_md_igb7 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb2/Run.lysine_md_adjust_q1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb2/Run.lysine_md_lnk_dis_neg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb2/Run.lysine_md_igb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb2/Run.lysine_md_adjust_q2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb2/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb2/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_qmgb2/Run.lysine_md_igb5 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/adqmmm_na+28water/Run.adqmmm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/adqmmm_na+28water/Run.adqmmm-fixedR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/adqmmm_na+28water/Run.adqmmm-calc_wbk2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM/Run.MG_QM_water_MM ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/MG_QM_water_MM_AM1_qmcut_ADDMM/Run.MG_QM_water_MM_MD ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_calc_mulliken/Run.lysine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm2/lysine_PM3_calc_mulliken/Run.lysine_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_ipb2/Run.110D.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rem_wat_pv/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/pheMTI/Run.0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/pheMTI/Run.lambda0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/pheMTI/Run.lambda1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/pheMTI/Run.1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/campTI/Run.campTI ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/ti_ggcc/Run.test1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/ti_ggcc/Run.test2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/sodium/Run.sodium ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/gasphase/Run.gasphase ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/softcore/dynlmb/Run.dynlmb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/softcore/short_md/Run.toluene2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/softcore/short_md/Run.toluene ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/softcore/complex_ssc2/Run.complex ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/softcore/complex/Run.complex ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/softcore/min/Run.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/softcore/complex_rst/Run.complex_rst ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pmemdTI/softcore/electro/Run.ethanol ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/baroscalingdir/Run.baroscalingdir_z-dir ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_lpb/Run.lsolver.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/softcore/complex_rst/Run.complex_rst ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/softcore/short_md/Run.toluene ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/softcore/short_md/Run.toluene2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/softcore/electro/Run.ethanol ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/softcore/min/Run.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/softcore/complex/Run.complex ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/softcore/dynlmb/Run.dynlmb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/LES/Run.PME_LES ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/emap/Run.emap ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pheMTI/Run.1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pheMTI/Run.lambda1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pheMTI/Run.0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pheMTI/Run.lambda0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/poh_EVB_INT_DIIS/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/poh_EVB_CART_DIIS/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/poh_gfchk_GMRES/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/poh_gfchk_GMRES_K9_R32_UFF_dyn/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/hcn_dg_cart_irc/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/poh_gfchk_GMRES_K7_R32_UFF_dyn/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/hcn_dg_cart_irc_dgelsd/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/poh_gfchk_GMRES_K5_R32_UFF_dyn/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/hcn_dg_cart_irc_dgelsy/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/poh_gfchk_GMRES_K3_R32_UFF_dyn/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/hcn_dg_cart/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/evb_debug/hcn_dg_int_irc_grad/Run.evb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gb1_cox2/Run.cox2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gbneck2nu/1hji/Run.1hji_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gbneck2nu/modified_nu/3p4a/Run.3p4a ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gbneck2nu/modified_nu/3p4a/fake_parm/Run.3p4a ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/jar/Run.jarz ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/alpb_trx/Run.trxox.nogbsa ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/alpb_trx/Run.trxox ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/distance_COM/Run.distCOMweight_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/distance_COM/Run.distCOM_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/tautp/Run.nmropt_1tautp_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/nmropt_1_2xtorsion/Run.nmropt_1_2xtorsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/jar_distance/Run.jar_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/lcod/Run.lcod_pme ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/jar_torsion/Run.jar_torsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/jar_distance_COM/Run.jar_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/nmropt_1_torsion/Run.nmropt_1_torsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/jar_lcod_dist/Run.lcod_dist ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/angle_torsion_com/Run.angdihCOM ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/lcod_com/Run.lcod_com ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/angle/Run.nmropt_1angle_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/temp/Run.nmropt_1temp_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/jar_lcod/Run.jar_lcod ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/2xangle/Run.nmropt_1_2xangle_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/jar_comtorsion/Run.jar_comtorsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/pme/distance/Run.dist_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/jar_distance_COM/Run.jar_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/distance_COM/Run.distCOM_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/2xangle/Run.nmropt_1_2xangle_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/angle/Run.nmropt_1angle_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/jar_torsion/Run.jar_torsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/lcod/Run.lcod ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/jar_distance/Run.jar_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/nmropt_1_2xtorsion/Run.nmropt_1_2xtorsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/jar_comtorsion/Run.jar_comtorsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/jar_lcod/Run.lcod_jar ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/distance/Run.dist_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/tautp/Run.nmropt_1tautp_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/temp/Run.nmropt_1temp_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/lcod_com/Run.lcod_com ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/angle_torsion_com/Run.angdihCOM_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/nmropt_1_torsion/Run.nmropt_1_torsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmropt/gb/jar_lcod_dist/Run.jar_lcod ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/plane_plane_restraint/Run.dinuc_pln ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/plane_plane_restraint/Run.dinuc_plpt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_imin5/Run.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat/Run.pure_wat_nmr_temp_reg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat/Run.pure_wat_efield ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat/Run.vrand ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat/Run.pure_wat ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat/Run.pure_wat_fswitch ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat/Run.frcdmp ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat/Run.vrand_long ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat/Run.shadow ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat/Run.column_fft ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/4096wat/Run.pure_wat_midpoint ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gamd/dhfr_pme/Run.pme.gamd1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gamd/dhfr_pme/Run.pme.gamd2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gamd/dhfr_pme/Run.pme.gamd3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gamd/rna_gb/Run.gb.gamd2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gamd/rna_gb/Run.gb.gamd1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gamd/rna_gb/Run.gb.gamd3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/trajene/Run.trajene ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amd/rna_gb/Run.gb.amd3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amd/rna_gb/Run.gb.amd2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amd/rna_gb/Run.gb.amd1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amd/dhfr_pme/Run.pme.amd1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amd/dhfr_pme/Run.pme.amd2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amd/dhfr_pme/Run.pme.amd3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amd/gact_ips/Run.ips.amd3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amd/gact_ips/Run.ips.amd1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amd/gact_ips/Run.ips.amd2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gb2_trx/Run.trxox.nogbsa ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gb2_trx/Run.trxox ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/vancomycin_lmod/Run.vancomycin_lmod ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/circ_dna/Run.circdna ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amoeba_IL/Run.amoeba_IL.pmemd.gem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/LES_TEMP/Run.2temp ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ion_wat/Run.gibbs ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ion_wat/Run.ion_wat ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_OIN/Run.sander.OIN ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_ivcap/Run.cap ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/emap2/Run.emap2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/tgtmd/change_target.rms/Run.tgtmd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/tgtmd/change_target/Run.tgtmd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/tgtmd/PME/Run.tgtPME ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/tgtmd/minimize/Run.tgtmin ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/tgtmd/change_target.ntr/Run.tgtmd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/tgtmd/conserve_ene/Run.tgtmd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_OIN_MPI/Run.sander.OIN.MPI ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/linear_interaction_energy/Run.lie ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/lmode_CO/Run.lmanal ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/umbrella/Run.umbrella ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rem_hybrid/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/campTI/Run.campTI ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gact_ips/Run.ips_vacuum ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gact_ips/Run.ips_dfft ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gact_ips/Run.ips ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gact_ips/Run.ipsnve ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gact_ips/Run.ips_sgldfp ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gact_ips/Run.ips_sgld ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gact_ips/Run.ips_sgldg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gact_ips/Run.ips_sgmdg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amoeba_softcore/Run.amoeba_softcore.pmemd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/mcwat/Run.mcwat ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cytosine/Run.cytosine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cnste/explicit/Run.cnste ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cnste/implicit/Run.cnste ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rxsgld_4rep/Run.rxsgld ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/velocity_write/Run.vel2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/velocity_write/Run.vel1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_dmp/Run.dmp.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmr/Run.nmr ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amoeba_gb1/Run.amoeba_gb1.pmemd.gem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/RAMD/Run.ramd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_decomp/Run.ti_decomp ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_decomp/Run.ti_decomp_sc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/iapbs_radi/Run.ion.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/lmode/Run.lmanal ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/trpcage_lmod/Run.lmod ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/LES_GB/Run.LES ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_eth2meth_gas/Run.test3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_eth2meth_gas/Run.test4 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_eth2meth_gas/Run.test2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ti_eth2meth_gas/Run.test1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/adqmmm_na+28water_TeraChem/Run.adqmmm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_Q-Chem/Run.aladip.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_Q-Chem/Run.nma-spcfw-15.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_Q-Chem/Run.nma-spcfw-15.hf_sto-3g.MechEm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_Q-Chem/Run.aladip.hf_sto-3g.MechEm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_TeraChem/Run.aladip.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_TeraChem/Run.nma-spcfw-15.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_TeraChem/Run.nma-spcfw-15.hf_sto-3g.MechEm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_TeraChem/Run.aladip.hf_sto-3g.MechEm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_ADF_PIMD/Run.h2o.blyp_sz.pimd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_ADF/Run.nma-spcfw-15.blyp_dz.MechEm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_ADF/Run.aladip.blyp_dz.MechEm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_Orca_PIMD/Run.h2o.hf_sto-3g.pimd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_Fireball/min/Run.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_Fireball/md/Run.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_MRCC/Run.h2o.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_MRCC/Run.h2o.blyp_6-31g_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_MRCC/Run.h2o.template.blyp_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_Q-Chem_PIMD/Run.h2o.hf_sto-3g.pimd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_NWChem/Run.aladip.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_NWChem/Run.nma-spcfw-15.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_GAUSSIAN_PIMD/Run.h2o.hf_sto-3g.pimd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_GAMESS_REMD/Run.h2o.hf_sto-3g.remd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_TeraChem_PIMD/Run.h2o.hf_sto-3g.pimd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_GAUSSIAN/Run.h2o.template.blyp_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_GAUSSIAN/Run.h2o.blyp_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_GAUSSIAN/Run.h2o.blyp_sto-3g_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_Orca/Run.h2o.blyp_6-31g_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_Orca/Run.h2o.blyp_6-31g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_Orca/Run.h2o.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_Orca/Run.h2o.template.blyp_6-31g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_Q-Chem/Run.h2o.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_Q-Chem/Run.h2o.blyp_6-31g_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_Q-Chem/Run.h2o.template.blyp_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_Orca_REMD/Run.h2o.rhf_sto-3g.remd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_ADF_REMD/Run.h2o.blyp_sz.remd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_ADF/Run.h2o.dftb_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_ADF/Run.h2o.lda-sz ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_ADF/Run.h2o.lda-sz_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_ADF/Run.h2o.template.lda-sz ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_ADF/Run.h2o.dftb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_GAMESS/Run.h2o.bp86_6-31g_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_GAMESS/Run.h2o.bp86_6-31g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_GAMESS/Run.h2o.template.bp86_6-31g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_TeraChem/Run.h2o.blyp_6-31g_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_TeraChem/Run.h2o.blyp_6-31g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_TeraChem/Run.h2o.template.blyp_6-31g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_Orca/Run.aladip.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_Orca/Run.nma-spcfw-15.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_Orca/Run.nma-spcfw-15.hf_sto-3g.MechEm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_Orca/Run.aladip.hf_sto-3g.MechEm ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_GAUSSIAN/Run.aladip.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_GAUSSIAN/Run.nma-spcfw-15.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_NWChem/Run.h2o.blyp_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_NWChem/Run.h2o.blyp_sto-3g_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_GAMESS_PIMD/Run.h2o.hf_sto-3g.pimd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_GAUSSIAN_REMD/Run.h2o.hf_sto-3g.remd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_MRCC/Run.nma-spcfw-15.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_MD_MRCC/Run.aladip.hf_sto-3g ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_Lio/water/Run.water ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/QMMM_Lio/water/Run.td.water ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/qmmm_EXTERN/pure_QM_MD_TeraChem_REMD/Run.h2o.hf_sto-3g.remd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/Methanol/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/Methanol/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/DimethylEther/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/DimethylEther/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/BenzenePi/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/BenzenePi/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/tip4p/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/tip4p/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/tip5p/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/tip5p/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/BromoBenzene/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/virtual_sites/BromoBenzene/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/phtremd/explicit/Run.phtremd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/phtremd/implicit/Run.phtremd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/phtremd/explicitRst/Run.phtremdRst ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/csurften/Run.csurften_z-dir_npt_3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/csurften/Run.csurften_z-dir ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_radi/Run.ion.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/dmp/Run.dmp_classic ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/dmp/Run.dmp ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/hrem_wat_pv/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/variable_14/Run.variable_14_ntb1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/variable_14/Run.variable_14_igb1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/jar_multi/Run.jarz ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amoeba_wat1/Run.amoeba_wat1.pmemd.gem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rem_gb_4rep/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/trajene_netcdf/Run.trajene ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/lidose_lmod/Run.lmod ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/lidose_lmod/Run.lmod_sander ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/lidose_lmod/Run.xmin ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cnste/implicit/Run.cnste ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cnste/explicit/Run.cnste ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/mcwat/Run.mcwat ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/hrem_4rep_gb/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/h_rem/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rem_2rep_pme/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rrem_2rep_gb_nonboltzmann/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rem_4rep_gb/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rem_wat_2/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/mrem_4rep_gb/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rrem_4rep_gb_boltzmann/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rem_wat/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rrem_2rep_gb_boltzmann/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rem_wat_pv/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/hrem_wat_pv/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rem_gb_4rep/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rem_4rep_hybridsolvent/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rem_2rep_hybridsolvent/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/multid_remd/Run.multirem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rem_gb_2rep/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rrem_4rep_gb_nonboltzmann/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/remd/rem_2rep_gb/Run.rem.sh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cnstph/implicit/Run.cnstph ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cnstph/explicit/Run.cnstph ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/xray/480d/Run.480d ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/xray/7bv2/Run.7bv2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb8_ntc2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb1_ntc1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest0_ntt0_igb1_ntc1_hotstart ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb5_ntc1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.igb1_ntc1_min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb5_ntc2_alpb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt1_igb1_ntc2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb1_ntc2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest0_ntt0_igb1_ntc1_coldstart ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt3_igb1_ntc2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb5_ntc2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt2_igb1_ntc2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb5_ntc2_rgbmax ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb7_ntc2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb5_ntc2_saltcon ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb2_ntc1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb5_ntc2_ntr1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gb_ala3/Run.irest1_ntt0_igb2_ntc2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cnstphe/implicit/Run.cnstphe ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cnstphe/explicit/Run.cnstphe ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/HMR/Run.HMR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/BenzenePi/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/BenzenePi/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/DimethylEther/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/DimethylEther/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/tip4p/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/tip4p/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/BromoBenzene/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/BromoBenzene/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/tip5p/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/tip5p/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/Methanol/Run.npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/virtual_sites/Methanol/Run.ec ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr_cmap/Run.dhfr_charmm.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr_cmap/Run.dhfr_charmm.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_charmm_NPT.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_charmm_noshake.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_charmm.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_charmm.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_charmm_noshake.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr/Run.dhfr_charmm.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr/Run.dhfr_charmm.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr_pbc/Run.dhfr_pbc_charmm_noshake.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/chamber/dhfr_pbc/Run.dhfr_pbc_charmm_noshake.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/amd/dhfr_pme/Run.pme.amd3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/amd/dhfr_pme/Run.pme.amd2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/amd/dhfr_pme/Run.pme.amd1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/amd/rna_gb/Run.gb.amd3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/amd/rna_gb/Run.gb.amd2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/amd/rna_gb/Run.gb.amd1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/amd/gact_ips/Run.ips.amd3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/amd/gact_ips/Run.ips.amd1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/amd/gact_ips/Run.ips.amd2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/npt_ntr_ntt3_oct/Run.ntp1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/neb-testcases/neb_gb_partial/Run.neb_gb_partial ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/neb-testcases/neb_gb_full/Run.neb_gb_full ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/neb-testcases/neb_explicit/Run.neb_explicit ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/4096wat_oct/Run.pure_wat_oct_NVT_NTT3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/4096wat_oct/Run.pure_wat_oct_NPT_NTT1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/4096wat_oct/Run.pure_wat_oct_NVE ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/4096wat_oct/Run.pure_wat_oct_NVT_NTT2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/4096wat_oct/Run.pure_wat_oct_NVT_NTT1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/jar_distance/Run.jar_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/temp/Run.nmropt_1temp_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/angle/Run.nmropt_1angle_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/nmropt_1_torsion/Run.nmropt_1_torsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/angle_torsion_com/Run.angdih_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/distance_COM/Run.distr6av_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/distance_COM/Run.distCOM_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/multi-angle/Run.nmropt_2angle_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/jar_distance_COM/Run.jar_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/tautp/Run.nmropt_1tautp_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/distance/Run.dist_gb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/gb/jar_torsion/Run.jar_torsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/jar_torsion/Run.jar_torsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/distance_COM/Run.multi-distCOM-multi-dist_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/distance_COM/Run.distCOM_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/distance_COM/Run.multi-distr6av_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/distance_COM/Run.distCOM_pbc_weight ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/jar_distance_COM/Run.jar_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/angle/Run.nmropt_1angle_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/jar_distance/Run.jar_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/temp/Run.nmropt_1temp_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/distance/Run.dist_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/tautp/Run.nmropt_1tautp_pbc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/angle_torsion_com/Run.angdihmultCOM ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/nmropt/pme/nmropt_1_torsion/Run.nmropt_1_torsion ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/jac/Run.jac ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cellulose/Run.cellulose_nvt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cellulose/Run.cellulose_nvt_256_128_128 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cellulose/Run.cellulose_npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/dhfr/Run.dhfr.ntr1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/dhfr/Run.dhfr.ntb2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/dhfr/Run.dhfr.ntb2_ntt3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/dhfr/Run.dhfr.ntb2_ntt1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/dhfr/Run.dhfr.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/dhfr/Run.dhfr.ntb2_ntt1_ntr1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/dhfr/Run.dhfr_reweight ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/dhfr/Run.dhfr ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/dhfr/Run.dhfr.noshake ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/AFE/MBAR/softcore/electro/Run.electro ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/AFE/MBAR/softcore/complex/Run.complex ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/AFE/MBAR/campMBAR/Run.campMBAR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/AFE/TI/softcore/electro/Run.electro ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/AFE/TI/softcore/dynlmb/Run.dynlmb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/AFE/TI/softcore/complex/Run.complex ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/AFE/TI/campTI/Run.campTI ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/complex/Run.NPT_MC ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/complex/Run.SC_NVE ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/complex/Run.NVE ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/complex/Run.NVT_ntt1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/complex/Run.SC_NVT_MBAR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/complex/Run.NVT_ntt3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/complex/Run.NPT_BR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/complex/Run.SC_NVT ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/Na/Run.SC_NVT ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/Na/Run.NVE ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/Na/Run.NPT_BR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/Na/Run.NVT_ntt3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/Na/Run.SC_NVT_MBAR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/Na/Run.SC_NVE ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/Na/Run.NVT_ntt1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/Na/Run.NPT_MC ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/LambdaScheduling/complex/Run.SC_NVT_MBAR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/ligand/Run.SC_NVE ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/ligand/Run.NVE ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/ligand/Run.NPT_MC ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/ligand/Run.NVT_ntt1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/ligand/Run.NVT_ntt3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/ligand/Run.SC_NVT ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/ligand/Run.NPT_BR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/ligand/Run.SC_NVT_MBAR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/AFE_TI/softcore/electro/Run.electro ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/AFE_TI/softcore/complex/Run.complex ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/AFE_TI/softcore/dynlmb/Run.dynlmb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/AFE_TI/campTI/Run.campTI ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/1264/Mg2Zn/Run.NVT ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/1264/2ionMD/Run.NVT ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/1264/MgMD/Run.NVT ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/AFE_MBAR/campMBAR/Run.campMBAR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/AFE_MBAR/softcore/electro/Run.electro ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/AFE_MBAR/softcore/complex/Run.complex ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/SC_Correction/complex/Run.SC_NVT ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/SC_Correction/complex/Run.SC_NVT_MBAR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/SC_Correction/complex/Run.SC_NVE ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/SC_Correction/methane_2_methanol/Run.NVT_ntt3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/SC_Correction/ligand/Run.SC_NVT ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/SC_Correction/ligand/Run.SC_NVE ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gti/SC_Correction/ligand/Run.SC_NVT_MBAR ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gamd/rna_gb/Run.gb.gamd1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gamd/rna_gb/Run.gb.gamd2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gamd/rna_gb/Run.gb.gamd3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gamd/dhfr_pme/Run.pme.gamd3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gamd/dhfr_pme/Run.pme.gamd1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gamd/dhfr_pme/Run.pme.gamd2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/tip4pew/Run.tip4pew_oct_npt_mcbar ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/tip4pew/Run.tip4pew_box_npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/tip4pew/Run.tip4pew_box_nvt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/tip4pew/Run.tip4pew_box_npt_mcbar ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/tip4pew/Run.tip4pew_oct_npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/tip4pew/Run.tip4pew_oct_nvt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/4096wat/Run.pure_wat ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/4096wat/Run.pure_wat_efield ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/4096wat/Run.vrand ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/4096wat/Run.pure_wat_fswitch ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cnstph_remd/explicit/Run.pHremd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/cnstph_remd/implicit/Run.pHremd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/gbsa_xfin/Run.gbsa3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/large_solute_count/Run.ntb2_ntt1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/tip5p/Run.tip5p_oct_nvt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/tip5p/Run.tip5p_oct_npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/tip5p/Run.tip5p_box_nvt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/tip5p/Run.tip5p_box_npt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/FactorIX_NVE/Run.FactorIX_NVE ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/scaledMD/Run.scaledMD ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/ips/Run.ips_ntt3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/ips/Run.ips ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cuda/RAMD/Run.ramd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/sander_pbsa_decpw/Run.pbsa_decpw ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/trx/Run.trx.cpln.pmemd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/trx/Run.trx ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/trx/Run.trx.cpln ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/polarizable_water/Run.pol_wat ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gb8_trx/Run.trxox ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/gb8_trx/Run.trxox_md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/aspash/Run.aspash ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rdc/Run.csa_min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rdc/Run.shifts ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rdc/Run.dip ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rdc/Run.nef ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rdc/Run.nmr ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rdc/Run.csa ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/4lzt/Run.4lzt.pme ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/4lzt/Run.4lzt.pme.debug ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.mdiis1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.list ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.resize ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.min.fast ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.hnc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.tree.fast ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.nacl.fast ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.mdiis0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.dist.xyzv ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.resize.fast ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.tree ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.dist ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.nacl.tree.fast ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.nacl ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.pse1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.nacl.tree ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/ala/Run.ala.imin5 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/1ahoa/Run.1ahoa.pme ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/2igd_soln/Run.2igd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/2igd_soln/Run.2igd.soln.debug ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/phosphate/Run.ph2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/phosphate/Run.ph1-nacl.pse3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/phosphate/Run.ph1-nacl ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/phosphate/Run.ph10-nacl ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/phosphate/Run.ph1.pse3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/phosphate/Run.ph1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/phosphate/Run.ph20 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/phosphate/Run.ph10 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/phosphate/Run.ph1.pse1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/phosphate/Run.ph1-nacl.pse1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/2igd/Run.2igd.pme.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/2igd/Run.2igd.pme ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/2igd/Run.2igd.pme.debug ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/ala/Run.ala.dist.pse3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/ala/Run.ala.pme.debug ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/ala/Run.ala.dist.hnc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/ala/Run.ala.min.debug ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/dt/Na_spc/Run.all ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/dt/spc_spc/Run.all ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/dt/ala_spc/Run.all ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/dt/Na_spc-NaCl/Run.all ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/dt/Na_spc-NaCl/Run.0.pse3 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/dt/Na_spc-NaCl/Run.0.pse1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/dt/Na_spc-NaCl/Run.Na0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/dt/Na_spc-NaCl/Run.0.hnc ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/dt/Na_spc-NaCl/Run.Na ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/dt/Na_spc-NaCl/Run.0.kh ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/corrections/Run.mol ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/corrections/PH4+/Run.all ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/corrections/methane/Run.all ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/corrections/imidazoleH+/Run.all ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/corrections/cyclohexane/Run.all ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/rism3d/dev/forces/Run.forces ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cnstphe_merged/explicit/Run.cnstphe ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cnstphe_merged/implicit/Run.cnstphe ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/h_rem/Run.rem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/trajene_box/Run.trajene ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/iwrap2/Run.iwrap2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/tip5p/Run.tip5p_nve ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/tip5p/Run.tip5p ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amoeba_jac3/Run.jac_amba_verlet_nvt.pmemd.gem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amoeba_jac3/Run.jac_amba_beeman_virial.pmemd.gem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amoeba_jac3/Run.jac_amba_beeman_MCbar.pmemd.gem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/amoeba_jac3/Run.jac_amba_beeman_nvt.pmemd.gem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/mtmdtest/Run.mtmdtest ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/lj_12-6-4/Run.12-6-4 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cnstph_remd/pHREM/Run.pHremd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cnstph_remd/pHREMrst/Run.pHremdrst ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cnstph_remd/Explicit_pHREM/Run.pHremd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/cnstph_remd/TempRem/Run.cnstph_remd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pcsa/Run.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pcsa/Run.dip ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pcsa/Run.csa2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pcsa/Run.csa_min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/pcsa/Run.csa ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/xray/2wcu/Run.2wcu ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/xray/2wcu/Run.2wcu.debug ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/xray/4lzt/Run.4lzt ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/xray/480d/Run.480d.nobs ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/xray/480d/Run.480d ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/xray/480d/Run.480d.bs ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/trx/Run.trx.cpln.pmemd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/trx/Run.trx ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/trx/Run.trx.cpln ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/dhfr/Run.dhfr ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/dhfr/Run.dhfr_ips ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/dhfr/Run.shadow ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/dhfr/Run.dhfr.min_prcg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/dhfr/Run.dhfr.noshake ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/dhfr/Run.dhfr.noboxinfo ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/dhfr/Run.dhfr.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/dhfr/Run.dhfr.xmin ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/dhfr/Run.dhfr.classic ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/cytosine/Run.cytosine ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/circ_dna/Run.circdna ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/ff14ipq/Run.ff14ipq ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/alpb_trx/Run.trxox.nogbsa ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/alpb_trx/Run.trxox ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/alp/Run.alp ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/4096wat/Run.pure_wat_nmr_temp_reg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/4096wat/Run.pure_wat_efield ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/4096wat/Run.pure_wat ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/4096wat/Run.shadow ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/4096wat/Run.vrand_long ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/4096wat/Run.column_fft ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/4096wat/Run.frcdmp ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/4096wat/Run.vrand ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/4096wat/Run.pure_wat_fswitch ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/variable_14/Run.variable_14_ntb1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/midpoint/variable_14/Run.variable_14_igb1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/neb-testcases/neb_gb_full/Run.neb_gb_full ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/neb-testcases/neb_gb_full/Run.neb_gb_full_pmemd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/neb-testcases/neb_gb_partial/Run.neb_gb_partial ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/neb-testcases/neb_gb_partial/Run.neb_gb_partial_pmemd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/neb-testcases/neb_explicit/Run.neb_explicit_pmemd ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/neb-testcases/neb_explicit/Run.neb_explicit ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmode/Run.ala-dipeptide_rgroup ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmode/Run.ala-dipeptide ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmode/Run.lmanal ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/nmode/Run.nr ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/chamber/md_engine/dhfr/Run.dhfr_charmm.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/chamber/md_engine/dhfr/Run.dhfr_charmm.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/chamber/md_engine/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_charmm.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/chamber/md_engine/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_charmm_qmmm.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/chamber/md_engine/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_charmm_noshake.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/chamber/md_engine/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_charmm.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/chamber/md_engine/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_charmm_noshake.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/chamber/md_engine/dhfr_cmap/Run.dhfr_charmm.md ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/chamber/md_engine/dhfr_cmap/Run.dhfr_charmm.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./test/ff19SB/Run.sander ']' + for n in $(find . -name 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'Run.*') + '[' '!' -x ./AmberTools/test/chamber/dev_tests/dhfr_gas/Run.dhfr_gas_chamber ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/chamber/dhfr_cmap_pbc/Run.dhfr_cmap_pbc_chamber ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/fixremdcouts/Run.fixremdcouts ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_radi/Run.ion.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/xtalutil/AddToBox/Run.AddToBox ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/xtalutil/CheckMD/Run.CheckMD ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/xtalutil/PropPDB/Run.PropPDB ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/xtalutil/UnitCell/Run.UnitCell ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/resp/Run.ade ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/09_APBS_Poisson_Boltzmann/Run.PB ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/02_Poisson_Boltzmann/Run.PB ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/05_Pairwise_Decomp/Run.Pairwise ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/10_QM_MMGBSA/Run.QMMMGBSA ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/Run.exist ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/EstRAL_Files/Run.makeparms ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/11_3D-RISM/Run.rism3d ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/01_Generalized_Born/Run.GB ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/03_Alanine_Scanning/Run.ALA ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/07_Comprehensive/Run.comprehensive ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/04_Per_Residue_Decomp/Run.PerRes ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/06_NAB_Nmode/Run.nmode ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/08_Stability/Run.stability ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/mmpbsa_py/12_Membrane_Channel/Run.mem ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_crgview/Run.ion.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/elsize/Run.elsize ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_cuda_ipb6/Run.IIM.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_dmp/Run.dmp.sasopt2 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_dmp/Run.dmp.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_dmp/Run.dmp.sasopt1 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_dmp/Run.dmp.sasopt0 ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_cuda_cg/Run.testCase.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_ipb4/Run.IIM.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_npb/pbsa.ncg/bc5/Run.110D.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_npb/pbsa.nticcg/bc6/Run.110D.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_npb/pbsa.nticcg/bc5/Run.110D.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_npb/pbsa.nsor/bc5/Run.110D.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_npb/pbsa.dsor/bc5/Run.110D.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_npb/pbsa.asor/bc5/Run.110D.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_npb/pbsa.ntmg/bc5/Run.110D.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_ligand/Run.t4bnz.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/pbsa_bcopt/Run.dmp.min ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./AmberTools/test/ambpdb_first_rna/Run.ambpdb ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./benchmarks/uucg_bench/Run.uucg ']' + for n in $(find . -name 'Run.*') + '[' '!' -x ./benchmarks/cellulose/setup/Run.leap ']' + env LD_LIBRARY_PATH=/projects2/joao.ribeiro/amber_20_a40s/amber20/lib:/usr/local/cuda-11.0/lib64 STY=2910.gromacs LC_MEASUREMENT=en_US.UTF-8 SLURM_NODEID=0 SLURM_TASK_PID=7924 _ModuleTable002_=X2NvbW1vbi9tb2R1bGVfY29uZmlnX2xhdGVzdCIsIi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJzeXN0ZW1CYXNlTVBBVEgiXT0iL3NvZnR3YXJlX2NvbW1vbi9tb2R1bGVfY29uZmlnX2xhdGVzdDovdXNyL3NoYXJlL2xtb2QvbG1vZC9tb2R1bGVmaWxlcy9Db3JlIixbInZlcnNpb24iXT0yLH0= SSH_CONNECTION=144.121.34.34 55547 10.8.12.4 22 LC_PAPER=en_US.UTF-8 LC_MONETARY=en_US.UTF-8 SLURM_PRIO_PROCESS=0 LANG=en_US.UTF-8 SLURM_SUBMIT_DIR=/projects2/joao.ribeiro/amber_20_a40s/amber20 DISPLAY=localhost:20.0 HOSTNAME=stxcompute121 OLDPWD=/projects2/joao.ribeiro/amber_20_a40s/stxbuild SLURM_CPUS_PER_TASK=4 ENVIRONMENT=BATCH AMBERHOME=/projects2/joao.ribeiro/amber_20_a40s/amber20 SLURM_CHECKPOINT_IMAGE_DIR=/var/lib/slurm-llnl/checkpoint SLURM_PROCID=0 SLURM_JOB_GID=2000 SLURMD_NODENAME=stxcompute121 LMOD_DEFAULT_MODULEPATH=/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core SLURM_TASKS_PER_NODE=4 S_COLORS=auto SLURM_JOB_RESERVATION=mps_testing LC_NAME=en_US.UTF-8 XDG_SESSION_ID=183978 SLURM_NNODES=1 USER=joao.ribeiro SLURM_NTASKS_PER_NODE=4 PWD=/projects2/joao.ribeiro/amber_20_a40s/amber20 SLURM_JOB_NODELIST=stxcompute121 HOME=/home/joao.ribeiro SLURM_CLUSTER_NAME=stx_gpu01 WINDOW=1 LMOD_COLORIZE=yes SLURM_NODELIST=stxcompute121 SSH_CLIENT=144.121.34.34 55547 22 LMOD_VERSION=6.6 CUDA_HOME=/usr/local/cuda-11.0 SLURM_NTASKS=4 LMOD_SETTARG_CMD=: SLURM_JOB_CPUS_PER_NODE=16 BASH_ENV=/usr/share/lmod/lmod/init/bash XDG_DATA_DIRS=/usr/local/share:/usr/share:/var/lib/snapd/desktop SLURM_TOPOLOGY_ADDR=stxcompute121 SLURM_WORKING_CLUSTER=stx_gpu01:10.10.10.222:6817:8448 SLURM_JOB_NAME=run.sh LC_ADDRESS=en_US.UTF-8 TMPDIR=/tmp LC_NUMERIC=en_US.UTF-8 SLURM_JOB_GPUS=0,1,2,3 LMOD_sys=Linux SLURM_JOBID=30837778 _ModuleTable001_=X01vZHVsZVRhYmxlXz17WyJhY3RpdmVTaXplIl09MSxiYXNlTXBhdGhBPXsiL3NvZnR3YXJlX2NvbW1vbi9tb2R1bGVfY29uZmlnX2xhdGVzdCIsIi91c3Ivc2hhcmUvbG1vZC9sbW9kL21vZHVsZWZpbGVzL0NvcmUiLH0sWyJjX3JlYnVpbGRUaW1lIl09ZmFsc2UsWyJjX3Nob3J0VGltZSJdPWZhbHNlLGZhbWlseT17fSxpbmFjdGl2ZT17fSxtVD17Y3VkYT17WyJGTiJdPSIvc29mdHdhcmVfY29tbW9uL21vZHVsZV9jb25maWdfbGF0ZXN0L2N1ZGEvMTEuMCIsWyJkZWZhdWx0Il09MCxbImZ1bGxOYW1lIl09ImN1ZGEvMTEuMCIsWyJsb2FkT3JkZXIiXT0xLHByb3BUPXt9LFsic2hvcnQiXT0iY3VkYSIsWyJzdGF0dXMiXT0iYWN0aXZlIix9LH0sbXBhdGhBPXsiL3NvZnR3YXJl LOADEDMODULES=cuda/11.0 SLURM_NODE_ALIASES=(null) SLURM_JOB_QOS=maxjobs SLURM_TOPOLOGY_ADDR_PATTERN=node SSH_TTY=/dev/pts/134 MAIL=/var/mail/joao.ribeiro SLURM_CPUS_ON_NODE=16 LMOD_arch=x86_64 SLURM_JOB_NUM_NODES=1 SHELL=/bin/bash TERM=screen.xterm-256color _ModuleTable_Sz_=2 SLURM_JOB_UID=1022 SLURM_JOB_PARTITION=project PERL5LIB=/projects2/joao.ribeiro/amber_20_a40s/amber20/lib/perl SLURM_JOB_USER=joao.ribeiro CUDA_VISIBLE_DEVICES=0,1,2,3 SLURM_NPROCS=4 SHLVL=4 SLURM_SUBMIT_HOST=stxfrontend001 PYTHONPATH=/projects2/joao.ribeiro/amber_20_a40s/amber20/lib/python2.7/site-packages SLURM_JOB_ACCOUNT=insite MANPATH=/usr/share/lmod/lmod/share/man:: LC_TELEPHONE=en_US.UTF-8 LMOD_PREPEND_BLOCK=normal MODULEPATH=/software_common/module_config_latest:/usr/share/lmod/lmod/modulefiles/Core SLURM_GTIDS=0 LOGNAME=joao.ribeiro DBUS_SESSION_BUS_ADDRESS=unix:path=/run/user/1022/bus XDG_RUNTIME_DIR=/run/user/1022 PATH=/projects2/joao.ribeiro/amber_20_a40s/amber20/bin:/home/joao.ribeiro/bin:/home/joao.ribeiro/.local/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin:/usr/games:/usr/local/games:/snap/bin SLURM_JOB_ID=30837778 LC_IDENTIFICATION=en_US.UTF-8 _LMFILES_=/software_common/module_config_latest/cuda/11.0 MODULESHOME=/usr/share/lmod/lmod LMOD_PKG=/usr/share/lmod/lmod TERMCAP=SC|screen.xterm-256color|VT 100/ANSI X3.64 virtual terminal:\ :DO=\E[%dB:LE=\E[%dD:RI=\E[%dC:UP=\E[%dA:bs:bt=\E[Z:\ :cd=\E[J:ce=\E[K:cl=\E[H\E[J:cm=\E[%i%d;%dH:ct=\E[3g:\ :do=^J:nd=\E[C:pt:rc=\E8:rs=\Ec:sc=\E7:st=\EH:up=\EM:\ :le=^H:bl=^G:cr=^M:it#8:ho=\E[H:nw=\EE:ta=^I:is=\E)0:\ :li#52:co#212:am:xn:xv:LP:sr=\EM:al=\E[L:AL=\E[%dL:\ :cs=\E[%i%d;%dr:dl=\E[M:DL=\E[%dM:dc=\E[P:DC=\E[%dP:\ :im=\E[4h:ei=\E[4l:mi:IC=\E[%d@:ks=\E[?1h\E=:\ :ke=\E[?1l\E>:vi=\E[?25l:ve=\E[34h\E[?25h:vs=\E[34l:\ :ti=\E[?1049h:te=\E[?1049l:us=\E[4m:ue=\E[24m:so=\E[3m:\ :se=\E[23m:mb=\E[5m:md=\E[1m:mh=\E[2m:mr=\E[7m:\ :me=\E[m:ms:\ :Co#8:pa#64:AF=\E[3%dm:AB=\E[4%dm:op=\E[39;49m:AX:\ :vb=\Eg:G0:as=\E(0:ae=\E(B:\ :ac=\140\140aaffggjjkkllmmnnooppqqrrssttuuvvwwxxyyzz{{||}}~~..--++,,hhII00:\ :po=\E[5i:pf=\E[4i:Km=\E[M:k0=\E[10~:k1=\EOP:k2=\EOQ:\ :k3=\EOR:k4=\EOS:k5=\E[15~:k6=\E[17~:k7=\E[18~:\ :k8=\E[19~:k9=\E[20~:k;=\E[21~:F1=\E[23~:F2=\E[24~:\ :F3=\E[1;2P:F4=\E[1;2Q:F5=\E[1;2R:F6=\E[1;2S:\ :F7=\E[15;2~:F8=\E[17;2~:F9=\E[18;2~:FA=\E[19;2~:\ :FB=\E[20;2~:FC=\E[21;2~:FD=\E[23;2~:FE=\E[24;2~:kb=:\ :K2=\EOE:kB=\E[Z:kF=\E[1;2B:kR=\E[1;2A:*4=\E[3;2~:\ :*7=\E[1;2F:#2=\E[1;2H:#3=\E[2;2~:#4=\E[1;2D:%c=\E[6;2~:\ :%e=\E[5;2~:%i=\E[1;2C:kh=\E[1~:@1=\E[1~:kH=\E[4~:\ :@7=\E[4~:kN=\E[6~:kP=\E[5~:kI=\E[2~:kD=\E[3~:ku=\EOA:\ :kd=\EOB:kr=\EOC:kl=\EOD:km: LMOD_CMD=/usr/share/lmod/lmod/libexec/lmod SLURM_LOCALID=0 GPU_DEVICE_ORDINAL=0,1,2,3 LMOD_FULL_SETTARG_SUPPORT=no LMOD_DIR=/usr/share/lmod/lmod/libexec LC_TIME=en_US.UTF-8 BASH_FUNC_module%%=() { eval $($LMOD_CMD bash "$@"); [ $? = 0 ] && eval $(${LMOD_SETTARG_CMD:-:} -s sh) } BASH_FUNC_ml%%=() { eval $($LMOD_DIR/ml_cmd "$@") } _=/usr/bin/env + set -x + export 'DO_PARALLEL=mpirun -mca btl ^openib -np 2' + DO_PARALLEL='mpirun -mca btl ^openib -np 2' + pushd test /projects2/joao.ribeiro/amber_20_a40s/amber20/test /projects2/joao.ribeiro/amber_20_a40s/amber20 + make test.cuda.parallel ./test_amber_clean.sh make[1]: Entering directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/remd' make[2]: Entering directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/remd' make[2]: Leaving directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/remd' make[1]: Leaving directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/remd' ./test_amber_cuda_parallel.sh Tests being run with DO_PARALLEL="mpirun -mca btl ^openib -np 2". Using default PREC_MODEL = DPFP make[1]: Entering directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test' cd cuda && make -k test.pmemd.cuda.MPI PREC_MODEL=DPFP make[2]: Entering directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda' --------------------------------------------- Running Extended CUDA Implicit solvent tests. Precision Model = DPFP --------------------------------------------- cd trpcage/ && ./Run_md_trpcage DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing trpcage_md.out.GPU_DPFP with trpcage_md.out possible FAILURE: check trpcage_md.out.dif ============================================================== cd myoglobin/ && ./Run_md_myoglobin DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing myoglobin_md.out.GPU_DPFP with myoglobin_md.out possible FAILURE: check myoglobin_md.out.dif ============================================================== cd myoglobin/ && ./Run_md_myoglobin_igb7 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing myoglobin_md_igb7.out.GPU_DPFP with myoglobin_md_igb7.out possible FAILURE: check myoglobin_md_igb7.out.dif ============================================================== cd myoglobin/ && ./Run_md_myoglobin_igb8 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing myoglobin_md_igb8.out.GPU_DPFP with myoglobin_md_igb8.out possible FAILURE: check myoglobin_md_igb8.out.dif ============================================================== cd myoglobin/ && ./Run_md_myoglobin_igb8_gbsa DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing myoglobin_md_igb8_gbsa.out.GPU_DPFP with myoglobin_md_igb8_gbsa.out possible FAILURE: check myoglobin_md_igb8_gbsa.out.dif ============================================================== cd myoglobin/ && ./Run_md_myoglobin_igb8_gbsa3 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing myoglobin_md_igb8_gbsa3.out.GPU_DPFP with myoglobin_md_igb8_gbsa3.out possible FAILURE: (ignored) check myoglobin_md_igb8_gbsa3.out.dif ============================================================== cd gbsa_xfin/ && ./Run.gbsa3 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.gbsa3_out.GPU_DPFP with mdout.gbsa3_out possible FAILURE: check mdout.gbsa3_out.dif ============================================================== cd cnstph/implicit/ && ./Run.cnstph DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing cpout.GPU_DPFP with cpout possible FAILURE: check cpout.dif ============================================================== cd cnste/implicit/ && ./Run.cnste DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing ceout.GPU_DPFP with ceout possible FAILURE: check ceout.dif ============================================================== cd cnstphe/implicit/ && ./Run.cnstphe DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing cpout.GPU_DPFP with cpout possible FAILURE: check cpout.dif ============================================================== diffing ceout.GPU_DPFP with ceout possible FAILURE: check ceout.dif ============================================================== cd chamber/dhfr/ && ./Run.dhfr_charmm.md DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.dhfr_charmm_md.GPU_DPFP with mdout.dhfr_charmm_md possible FAILURE: check mdout.dhfr_charmm_md.dif ============================================================== cd chamber/dhfr_cmap/ && ./Run.dhfr_charmm.md DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.dhfr_charmm_md.GPU_DPFP with mdout.dhfr_charmm_md possible FAILURE: check mdout.dhfr_charmm_md.dif ============================================================== cd nucleosome/ && ./Run_md.1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing nucleosome_md1_ntt1.out.GPU_DPFP with nucleosome_md1_ntt1.out possible FAILURE: check nucleosome_md1_ntt1.out.dif ============================================================== cd nucleosome/ && ./Run_md.2 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing nucleosome_md2_ntt0.out.GPU_DPFP with nucleosome_md2_ntt0.out possible FAILURE: check nucleosome_md2_ntt0.out.dif ============================================================== cd amd/rna_gb && ./Run.gb.amd1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.gb.amd1.GPU_DPFP with mdout.gb.amd1 possible FAILURE: check mdout.gb.amd1.dif ============================================================== cd amd/rna_gb && ./Run.gb.amd2 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.gb.amd2.GPU_DPFP with mdout.gb.amd2 possible FAILURE: check mdout.gb.amd2.dif ============================================================== cd amd/rna_gb && ./Run.gb.amd3 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.gb.amd3.GPU_DPFP with mdout.gb.amd3 possible FAILURE: check mdout.gb.amd3.dif ============================================================== cd nmropt/gb/angle/ && ./Run.nmropt_1angle_gb DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing angle_gb_vs_t.GPU_DPFP with angle_gb_vs_t possible FAILURE: check angle_gb_vs_t.dif ============================================================== cd nmropt/gb/distance/ && ./Run.dist_gb DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing dist_gb_vs_t.GPU_DPFP with dist_gb_vs_t possible FAILURE: check dist_gb_vs_t.dif ============================================================== cd nmropt/gb/distance_COM/ && ./Run.distCOM_gb DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing distCOM_gb_vs_t.GPU_DPFP with distCOM_gb_vs_t possible FAILURE: check distCOM_gb_vs_t.dif ============================================================== cd nmropt/gb/distance_COM/ && ./Run.distr6av_gb DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing distr6av_gb.GPU_DPFP with distr6av_gb possible FAILURE: check distr6av_gb.dif ============================================================== diffing distr6av_gb_vs_t.GPU_DPFP with distr6av_gb_vs_t possible FAILURE: check distr6av_gb_vs_t.dif ============================================================== cd nmropt/gb/jar_distance_COM/ && ./Run.jar_gb DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing distCOM_gb_vs_t.GPU_DPFP with distCOM_gb_vs_t possible FAILURE: check distCOM_gb_vs_t.dif ============================================================== cd nmropt/gb/jar_distance/ && ./Run.jar_gb DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing dist_gb_vs_t.GPU_DPFP with dist_gb_vs_t possible FAILURE: check dist_gb_vs_t.dif ============================================================== cd nmropt/gb/jar_torsion/ && ./Run.jar_torsion DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing jartorsion_gb.dat.GPU_DPFP with jartorsion_gb.dat possible FAILURE: check jartorsion_gb.dat.dif ============================================================== cd nmropt/gb/nmropt_1_torsion/ && ./Run.nmropt_1_torsion DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing torsion_gb.dat.GPU_DPFP with torsion_gb.dat possible FAILURE: check torsion_gb.dat.dif ============================================================== cd nmropt/gb/tautp/ && ./Run.nmropt_1tautp_gb DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== cd nmropt/gb/temp/ && ./Run.nmropt_1temp_gb DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== cd nmropt/gb/angle_torsion_com/ && ./Run.angdih_gb DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing angtorCOM_gb_output.GPU_DPFP with angtorCOM_gb_output possible FAILURE: check angtorCOM_gb_output.dif ============================================================== diffing angtorCOM_gb_vs_t.GPU_DPFP with angtorCOM_gb_vs_t possible FAILURE: check angtorCOM_gb_vs_t.dif ============================================================== --------------------------------------------- Running Extended CUDA Explicit solvent tests. Precision Model = DPFP --------------------------------------------- cd 4096wat/ && ./Run.pure_wat DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pure_wat.GPU_DPFP with mdout.pure_wat possible FAILURE: check mdout.pure_wat.dif ============================================================== cd 4096wat/ && ./Run.pure_wat_fswitch DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pure_wat_fswitch.GPU_DPFP with mdout.pure_wat_fswitch possible FAILURE: check mdout.pure_wat_fswitch.dif ============================================================== cd 4096wat/ && ./Run.pure_wat_efield DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pure_wat_efield.GPU_DPFP with mdout.pure_wat_efield possible FAILURE: check mdout.pure_wat_efield.dif ============================================================== cd 4096wat_oct/ && ./Run.pure_wat_oct_NVE DPFP yes Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.pure_wat_oct_nve.GPU_DPFP with mdout.pure_wat_oct_nve possible FAILURE: check mdout.pure_wat_oct_nve.dif ============================================================== diffing mdcrd.pure_wat_oct_nve.GPU_DPFP with mdcrd.pure_wat_oct_nve possible FAILURE: check mdcrd.pure_wat_oct_nve.dif ============================================================== cd 4096wat_oct/ && ./Run.pure_wat_oct_NVT_NTT1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pure_wat_oct_nvt_ntt1.GPU_DPFP with mdout.pure_wat_oct_nvt_ntt1 possible FAILURE: check mdout.pure_wat_oct_nvt_ntt1.dif ============================================================== diffing mdcrd.pure_wat_oct_nvt_ntt1.GPU_DPFP with mdcrd.pure_wat_oct_nvt_ntt1 possible FAILURE: check mdcrd.pure_wat_oct_nvt_ntt1.dif ============================================================== cd 4096wat_oct/ && ./Run.pure_wat_oct_NPT_NTT1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pure_wat_oct_npt_ntt1.GPU_DPFP with mdout.pure_wat_oct_npt_ntt1 possible FAILURE: check mdout.pure_wat_oct_npt_ntt1.dif ============================================================== diffing mdcrd.pure_wat_oct_npt_ntt1.GPU_DPFP with mdcrd.pure_wat_oct_npt_ntt1 possible FAILURE: check mdcrd.pure_wat_oct_npt_ntt1.dif ============================================================== cd large_solute_count/ && ./Run.ntb2_ntt1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.ntb2_ntt1.GPU_DPFP with mdout.ntb2_ntt1 possible FAILURE: check mdout.ntb2_ntt1.dif ============================================================== cd jac/ && ./Run.jac DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing jac.out.GPU_DPFP with jac.out possible FAILURE: check jac.out.dif ============================================================== cd dhfr/ && ./Run.dhfr DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr.GPU_DPFP with mdout.dhfr possible FAILURE: check mdout.dhfr.dif ============================================================== cd dhfr/ && ./Run.dhfr.ntr1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr.ntr1.GPU_DPFP with mdout.dhfr.ntr1 possible FAILURE: check mdout.dhfr.ntr1.dif ============================================================== cd dhfr/ && ./Run.dhfr.ntb2 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr.ntb2.GPU_DPFP with mdout.dhfr.ntb2 possible FAILURE: check mdout.dhfr.ntb2.dif ============================================================== cd dhfr/ && ./Run.dhfr.ntb2_ntt1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr.ntb2_ntt1.GPU_DPFP with mdout.dhfr.ntb2_ntt1 possible FAILURE: check mdout.dhfr.ntb2_ntt1.dif ============================================================== cd dhfr/ && ./Run.dhfr.ntb2_ntt1_ntr1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr.ntb2_ntt1_ntr1.GPU_DPFP with mdout.dhfr.ntb2_ntt1_ntr1 possible FAILURE: check mdout.dhfr.ntb2_ntt1_ntr1.dif ============================================================== cd dhfr/ && ./Run.dhfr.noshake DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr.noshake.GPU_DPFP with mdout.dhfr.noshake possible FAILURE: check mdout.dhfr.noshake.dif ============================================================== cd chamber/dhfr_pbc/ && ./Run.dhfr_pbc_charmm_noshake.md DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr_charmm_pbc_noshake_md.GPU_DPFP with mdout.dhfr_charmm_pbc_noshake_md possible FAILURE: check mdout.dhfr_charmm_pbc_noshake_md.dif ============================================================== cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm.md DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr_charmm_pbc_md.GPU_DPFP with mdout.dhfr_charmm_pbc_md possible FAILURE: check mdout.dhfr_charmm_pbc_md.dif ============================================================== cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_NPT.md DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr_charmm_pbc_md_NPT.GPU_DPFP with mdout.dhfr_charmm_pbc_md_NPT possible FAILURE: check mdout.dhfr_charmm_pbc_md_NPT.dif ============================================================== cd chamber/dhfr_cmap_pbc/ && ./Run.dhfr_cmap_pbc_charmm_noshake.md DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.dhfr_charmm_pbc_noshake_md.GPU_DPFP with mdout.dhfr_charmm_pbc_noshake_md possible FAILURE: check mdout.dhfr_charmm_pbc_noshake_md.dif ============================================================== cd ips/ && ./Run.ips DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.ips.GPU_DPFP with mdout.ips possible FAILURE: check mdout.ips.dif ============================================================== cd amd/dhfr_pme && ./Run.pme.amd1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pme.amd1.GPU_DPFP with mdout.pme.amd1 possible FAILURE: check mdout.pme.amd1.dif ============================================================== cd amd/dhfr_pme && ./Run.pme.amd2 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pme.amd2.GPU_DPFP with mdout.pme.amd2 possible FAILURE: check mdout.pme.amd2.dif ============================================================== cd amd/dhfr_pme && ./Run.pme.amd3 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pme.amd3.GPU_DPFP with mdout.pme.amd3 possible FAILURE: check mdout.pme.amd3.dif ============================================================== cd amd/gact_ips && ./Run.ips.amd1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.ips.amd1.GPU_DPFP with mdout.ips.amd1 possible FAILURE: check mdout.ips.amd1.dif ============================================================== cd amd/gact_ips && ./Run.ips.amd2 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.ips.amd2.GPU_DPFP with mdout.ips.amd2 possible FAILURE: check mdout.ips.amd2.dif ============================================================== cd amd/gact_ips && ./Run.ips.amd3 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.ips.amd3.GPU_DPFP with mdout.ips.amd3 possible FAILURE: check mdout.ips.amd3.dif ============================================================== cd scaledMD && ./Run.scaledMD DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== cd nmropt/pme/angle/ && ./Run.nmropt_1angle_pbc DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing angle_pbc_vs_t.GPU_DPFP with angle_pbc_vs_t possible FAILURE: check angle_pbc_vs_t.dif ============================================================== cd nmropt/pme/distance/ && ./Run.dist_pbc DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing dist_pbc_vs_t.GPU_DPFP with dist_pbc_vs_t possible FAILURE: check dist_pbc_vs_t.dif ============================================================== cd nmropt/pme/distance_COM/ && ./Run.distCOM_pbc DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing distCOM_pbc_vs_t.GPU_DPFP with distCOM_pbc_vs_t possible FAILURE: check distCOM_pbc_vs_t.dif ============================================================== cd nmropt/pme/distance_COM/ && ./Run.multi-distCOM-multi-dist_pbc DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing multi-distCOM-multi-dist_pbc.GPU_DPFP with multi-distCOM-multi-dist_pbc possible FAILURE: check multi-distCOM-multi-dist_pbc.dif ============================================================== diffing multi-distCOM-multi-dist_pbc_vs_t.GPU_DPFP with multi-distCOM-multi-dist_pbc_vs_t possible FAILURE: check multi-distCOM-multi-dist_pbc_vs_t.dif ============================================================== cd nmropt/pme/distance_COM/ && ./Run.multi-distr6av_pbc DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing multi-distr6av_pbc.GPU_DPFP with multi-distr6av_pbc possible FAILURE: check multi-distr6av_pbc.dif ============================================================== diffing multi-distr6av_pbc_vs_t.GPU_DPFP with multi-distr6av_pbc_vs_t possible FAILURE: check multi-distr6av_pbc_vs_t.dif ============================================================== cd nmropt/pme/jar_distance_COM/ && ./Run.jar_pbc DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing distCOM_pbc_vs_t.GPU_DPFP with distCOM_pbc_vs_t possible FAILURE: check distCOM_pbc_vs_t.dif ============================================================== cd nmropt/pme/jar_distance/ && ./Run.jar_pbc DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing dist_pbc_vs_t.GPU_DPFP with dist_pbc_vs_t possible FAILURE: check dist_pbc_vs_t.dif ============================================================== cd nmropt/pme/jar_torsion/ && ./Run.jar_torsion DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing jartorsion_pbc.dat.GPU_DPFP with jartorsion_pbc.dat possible FAILURE: check jartorsion_pbc.dat.dif ============================================================== cd nmropt/pme/nmropt_1_torsion/ && ./Run.nmropt_1_torsion DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing torsion_pbc.dat.GPU_DPFP with torsion_pbc.dat possible FAILURE: check torsion_pbc.dat.dif ============================================================== cd nmropt/pme/angle_torsion_com/ && ./Run.angdihmultCOM DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing angtorCOM_output.GPU_DPFP with angtorCOM_output possible FAILURE: check angtorCOM_output.dif ============================================================== diffing angtorCOM_vs_t.GPU_DPFP with angtorCOM_vs_t possible FAILURE: check angtorCOM_vs_t.dif ============================================================== cd nmropt/pme/tautp/ && ./Run.nmropt_1tautp_pbc DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== cd nmropt/pme/temp/ && ./Run.nmropt_1temp_pbc DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== cd tip4pew/ && ./Run.tip4pew_box_nvt DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.tip4pew_box_nvt.GPU_DPFP with mdout.tip4pew_box_nvt possible FAILURE: check mdout.tip4pew_box_nvt.dif ============================================================== cd tip4pew/ && ./Run.tip4pew_box_npt DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.tip4pew_box_npt.GPU_DPFP with mdout.tip4pew_box_npt possible FAILURE: check mdout.tip4pew_box_npt.dif ============================================================== cd tip4pew/ && ./Run.tip4pew_oct_nvt DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.tip4pew_oct_nvt.GPU_DPFP with mdout.tip4pew_oct_nvt possible FAILURE: check mdout.tip4pew_oct_nvt.dif ============================================================== cd tip4pew/ && ./Run.tip4pew_oct_npt DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.tip4pew_oct_npt.GPU_DPFP with mdout.tip4pew_oct_npt possible FAILURE: check mdout.tip4pew_oct_npt.dif ============================================================== cd tip4pew/ && ./Run.tip4pew_box_npt_mcbar DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.tip4pew_box_npt_mcbar.GPU_DPFP with mdout.tip4pew_box_npt_mcbar possible FAILURE: check mdout.tip4pew_box_npt_mcbar.dif ============================================================== cd tip4pew/ && ./Run.tip4pew_oct_npt_mcbar DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.tip4pew_oct_npt_mcbar.GPU_DPFP with mdout.tip4pew_oct_npt_mcbar possible FAILURE: check mdout.tip4pew_oct_npt_mcbar.dif ============================================================== cd tip5p/ && ./Run.tip5p_box_nvt DPFP yes Note: The following floating-point exceptions are signalling: IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.tip5p_box_nvt.GPU_DPFP with mdout.tip5p_box_nvt possible FAILURE: check mdout.tip5p_box_nvt.dif ============================================================== cd tip5p/ && ./Run.tip5p_box_npt DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.tip5p_box_npt.GPU_DPFP with mdout.tip5p_box_npt possible FAILURE: check mdout.tip5p_box_npt.dif ============================================================== cd tip5p/ && ./Run.tip5p_oct_nvt DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.tip5p_oct_nvt.GPU_DPFP with mdout.tip5p_oct_nvt possible FAILURE: check mdout.tip5p_oct_nvt.dif ============================================================== cd tip5p/ && ./Run.tip5p_oct_npt DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.tip5p_oct_npt.GPU_DPFP with mdout.tip5p_oct_npt possible FAILURE: check mdout.tip5p_oct_npt.dif ============================================================== cd HMR/ && ./Run.HMR DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout file ddtmp.mdout.GPU_DPFP is short possible FAILURE: check mdout.dif ============================================================== cd lipid_npt_tests/ && ./Run_npt_isotropic.lipid14 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout_npt_isotropic_lipid14.GPU_DPFP with mdout_npt_isotropic_lipid14 possible FAILURE: check mdout_npt_isotropic_lipid14.dif ============================================================== cd lipid_npt_tests/ && ./Run_npt_anisotropic.lipid14 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout_npt_anisotropic_lipid14.GPU_DPFP with mdout_npt_anisotropic_lipid14 possible FAILURE: check mdout_npt_anisotropic_lipid14.dif ============================================================== cd lipid_npt_tests/ && ./Run_npt_semiisotropic.lipid14 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout_npt_semiisotropic_lipid14.GPU_DPFP with mdout_npt_semiisotropic_lipid14 possible FAILURE: check mdout_npt_semiisotropic_lipid14.dif ============================================================== cd cnstph/explicit/ && ./Run.cnstph DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing cpout.GPU_DPFP with cpout possible FAILURE: check cpout.dif ============================================================== cd cnste/explicit/ && ./Run.cnste DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing ceout.GPU_DPFP with ceout possible FAILURE: check ceout.dif ============================================================== cd cnstphe/explicit/ && ./Run.cnstphe DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.GPU_DPFP with mdout possible FAILURE: check mdout.dif ============================================================== diffing cpout.GPU_DPFP with cpout possible FAILURE: check cpout.dif ============================================================== diffing ceout.GPU_DPFP with ceout possible FAILURE: check ceout.dif ============================================================== cd remd && make test make[3]: Entering directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/remd' ./test_cuda_remd.sh make[4]: Entering directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/remd' -------------------------------------------------------------------------------- Two replica GB REMD test. Running multipmemd version of pmemd Amber20 Total processors = 2 Number of groups = 2 Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing rem.out.000.save with rem.out.000 PASSED ============================================================== diffing rem.out.001.save with rem.out.001 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== -------------------------------------------------------------------------------- Two replica PME REMD test. Running multipmemd version of pmemd Amber20 Total processors = 2 Number of groups = 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing rem.out.000.DPFP.save with rem.out.000 PASSED ============================================================== diffing rem.out.001.DPFP.save with rem.out.001 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== -------------------------------------------------------------------------------- Two replica PME NVT REMD test. Running multipmemd version of pmemd Amber20 Total processors = 2 Number of groups = 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== diffing rem.out.001.save with rem.out.001 PASSED ============================================================== -------------------------------------------------------------------------------- Two replica PME NPT REMD test. Running multipmemd version of pmemd Amber20 Total processors = 2 Number of groups = 2 Note: The following floating-point exceptions are signalling: IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== diffing rem.out.001.save with rem.out.001 PASSED ============================================================== -------------------------------------------------------------------------------- Two replica PME NPT HREMD test. Running multipmemd version of pmemd Amber20 Total processors = 2 Number of groups = 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing rem.log.save with rem.log PASSED ============================================================== diffing rem.out.000.save with rem.out.000 PASSED ============================================================== diffing rem.out.001.save with rem.out.001 PASSED ============================================================== -------------------------------------------------------------------------------- Two replica GB Boltzmann Reservoir REMD test. Running multipmemd version of pmemd Amber20 Total processors = 2 Number of groups = 2 Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing rem.out.000.save with rem.out.000 PASSED ============================================================== diffing rem.out.001.save with rem.out.001 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== -------------------------------------------------------------------------------- Two replica GB NB Reservoir REMD test. Running multipmemd version of pmemd Amber20 Total processors = 2 Number of groups = 2 Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing rem.out.000.save with rem.out.000 PASSED ============================================================== diffing rem.out.001.save with rem.out.001 PASSED ============================================================== diffing rem.log.save with rem.log PASSED ============================================================== make[4]: Leaving directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/remd' make[3]: Leaving directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/remd' cd cnstph_remd/implicit && ./Run.pHremd DPFP yes Running multipmemd version of pmemd Amber20 Total processors = 2 Number of groups = 2 Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing mdout.pH2.GPU_DPFP with mdout.pH2 PASSED ============================================================== diffing cpout.pH2.5.GPU_DPFP with cpout.pH2.5 PASSED ============================================================== diffing rem.log.GPU_DPFP with rem.log PASSED ============================================================== cd cnstph_remd/explicit && ./Run.pHremd DPFP yes Running multipmemd version of pmemd Amber20 Total processors = 2 Number of groups = 2 Note: The following floating-point exceptions are signalling: IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_OVERFLOW_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL diffing 1AKI.solv10.md1.mdout.0.GPU_DPFP with 1AKI.solv10.md1.mdout.0 PASSED ============================================================== diffing cpout.001.GPU_DPFP with cpout.001 PASSED ============================================================== diffing rem.log.GPU_DPFP with rem.log PASSED ============================================================== cd remd/rem_wat && ./Run.rem DPFP yes This test requires 2 or 4 GPUs. cd remd/rem_gb_4rep && ./Run.rem DPFP yes This test requires 4 GPUs. cd remd/multid_remd && ./Run.multirem DPFP yes This test requires 4 GPUs. cd remd/h_rem && ./Run.rem DPFP yes This test requires 4 GPUs. cd nfe/ && ./run-pmemd-parallel.sh DPFP yes >>>>>>> doing 'abmd_ANALYSIS' ./run-pmemd.sh: Program error >>>>>>> doing 'abmd_FLOODING' ./run-pmemd.sh: Program error >>>>>>> doing 'abmd_UMBRELLA' ./run-pmemd.sh: Program error >>>>>>> doing 'smd' ./run-pmemd.sh: Program error >>>>>>> doing 'smd2' diffing save.pmemd/mdout with mdout possible FAILURE: check mdout.dif ============================================================== diffing save.pmemd/work.DPFP.txt with work.txt possible FAILURE: check work.txt.dif ============================================================== >>>>>>> doing 'bbmd' This test case (/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/nfe/bbmd) requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... >>>>>>> doing 'mwabmd' This test case (/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/nfe/mwabmd) requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... >>>>>>> doing 'premd' This test case (/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/nfe/premd) requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... >>>>>>> doing 'abremd' This test case (/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda/nfe/abremd) requires a least 4 mpi threads. The number of mpi threads must also be a multiple of 4 and not more than 256. Not running test, exiting ..... cd neb-testcases/neb_gb_partial && ./Run.neb_gb_partial DPFP yes This test case requires 4 mpi threads. Not running test, exiting..... cd neb-testcases/neb_gb_full && ./Run.neb_gb_full DPFP yes This test case requires 4 mpi threads. Not running test, exiting..... cd neb-testcases/neb_explicit && ./Run.neb_explicit DPFP yes This test case requires 4 mpi threads. Not running test, exiting..... cd gamd/rna_gb && ./Run.gb.gamd1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.gb.gamd1.GPU_DPFP with mdout.gb.gamd1 possible FAILURE: (ignored) check mdout.gb.gamd1.dif ============================================================== cd gamd/rna_gb && ./Run.gb.gamd2 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.gb.gamd2.GPU_DPFP with mdout.gb.gamd2 possible FAILURE: (ignored) check mdout.gb.gamd2.dif ============================================================== cd gamd/rna_gb && ./Run.gb.gamd3 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_DENORMAL diffing mdout.gb.gamd3.GPU_DPFP with mdout.gb.gamd3 possible FAILURE: (ignored) check mdout.gb.gamd3.dif ============================================================== cd gamd/dhfr_pme && ./Run.pme.gamd1 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pme.gamd1.GPU_DPFP with mdout.pme.gamd1 possible FAILURE: check mdout.pme.gamd1.dif ============================================================== cd gamd/dhfr_pme && ./Run.pme.gamd2 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pme.gamd2.GPU_DPFP with mdout.pme.gamd2 possible FAILURE: check mdout.pme.gamd2.dif ============================================================== cd gamd/dhfr_pme && ./Run.pme.gamd3 DPFP yes Note: The following floating-point exceptions are signalling: IEEE_INVALID_FLAG IEEE_UNDERFLOW_FLAG IEEE_DENORMAL Note: The following floating-point exceptions are signalling: IEEE_DENORMAL diffing mdout.pme.gamd3.GPU_DPFP with mdout.pme.gamd3 possible FAILURE: check mdout.pme.gamd3.dif ============================================================== make[2]: Leaving directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test/cuda' make[1]: Leaving directory '/projects2/joao.ribeiro/amber_20_a40s/amber20/test' 27 file comparisons passed 121 file comparisons failed (4 of which can be ignored) 4 tests experienced errors Test log file saved as /projects2/joao.ribeiro/amber_20_a40s/amber20/logs/test_amber_cuda_parallel/2021-07-08_15-34-34.log Test diffs file saved as /projects2/joao.ribeiro/amber_20_a40s/amber20/logs/test_amber_cuda_parallel/2021-07-08_15-34-34.diff Makefile:30: recipe for target 'test.cuda.parallel' failed make: *** [test.cuda.parallel] Error 1