diff --git AmberTools/src/configure AmberTools/src/configure index c9e83bc..f504298 100755 --- AmberTools/src/configure +++ AmberTools/src/configure @@ -1731,38 +1731,38 @@ EOF #-------------------------------------------------------------------------- # Set up MPI 3D-RISM in NAB and SANDER #-------------------------------------------------------------------------- - if [ "$mpi" = 'yes' ]; then + nablibsff="-lsff" + if [ "$cygwin" = 'yes' ]; then + rismsff="" + nablibrism="" + testrism="" + rism='no' + elif [ "$mpi" = 'yes' ]; then sander_rism_mpi='sander.RISM.MPI$(SFX)' - if [ "$cygwin" = 'no' ]; then - rism='yes' - if [ "$rismmpi" = 'yes' ]; then - if [ -z $XTRA_FLIBS ]; then - echo - echo "Error: Compiling 3D-RISM support in MPI NAB requires setting" - echo "XTRA_FLIBS to the name of the Fortran MPI libraries for" - echo "your MPI distribution. For example:" - echo " OpenMPI: export XTRA_FLIBS=-lmpi_f77" - echo " MPICH2 : export XTRA_FLIBS=-lfmpich" - exit 1 - fi - rismsff="-DRISMSFF" - nablibrism="-lrism_mpi" - testrism="rism" - else - rismsff="" - nablibrism="" - testrism="" - rism='no' + rism='yes' + if [ "$rismmpi" = 'yes' ]; then + if [ -z $XTRA_FLIBS ]; then + echo + echo "Error: Compiling 3D-RISM support in MPI NAB requires setting" + echo "XTRA_FLIBS to the name of the Fortran MPI libraries for" + echo "your MPI distribution. For example:" + echo " OpenMPI: export XTRA_FLIBS=-lmpi_f77" + echo " MPICH2 : export XTRA_FLIBS=-lfmpich" + exit 1 fi - nablibsff="-lsff_mpi" + rismsff="-DRISMSFF" + nablibrism="-lrism_mpi" + testrism="rism" else - sander_rism_mpi="" + rismsff="" + nablibrism="" + testrism="" rism='no' fi - else + nablibsff="-lsff_mpi" + else rismsff="-DRISMSFF" nablibrism="-lrism" - nablibsff="-lsff" testrism="rism" rism='yes' if [ -n "$XTRA_FLIBS" ]; then diff --git AmberTools/test/Makefile AmberTools/test/Makefile index fbb9f58..a0c550c 100644 --- AmberTools/test/Makefile +++ AmberTools/test/Makefile @@ -122,12 +122,12 @@ test.sqm: -cd ./sqm/znh+ && ./Run test.rism1d: - -cd ./rism1d/spc-kh && ./Run.spc - -cd ./rism1d/spc-psen && ./Run.spc-nacl-3 - -cd ./rism1d/spc-hnc && ./Run.spc-lj - -cd ./rism1d/spc-mv0 && ./Run.spc - -cd ./rism1d/lj-py && ./Run.lj - -cd ./rism1d/tip3p-kh && ./Run.tip3p + -if [ -n "$(TESTRISM)" ]; then cd ./rism1d/spc-kh && ./Run.spc; fi + -if [ -n "$(TESTRISM)" ]; then cd ./rism1d/spc-psen && ./Run.spc-nacl-3; fi + -if [ -n "$(TESTRISM)" ]; then cd ./rism1d/spc-hnc && ./Run.spc-lj; fi + -if [ -n "$(TESTRISM)" ]; then cd ./rism1d/spc-mv0 && ./Run.spc; fi + -if [ -n "$(TESTRISM)" ]; then cd ./rism1d/lj-py && ./Run.lj; fi + -if [ -n "$(TESTRISM)" ]; then cd ./rism1d/tip3p-kh && ./Run.tip3p; fi test.rism1d.dev: test.rism1d -cd ./rism1d/dev/spc-kh && ./Run.spc-nacl