The actual problems are near the end, and plainly marked, but I'm including other info because I figure you'll want it. I fear I've neglected some critical step, but I can't see it. If not, then here are a couple issues for you. If so, apologies in advance...
keats:src>echo $AMBERHOME
/usr/local/programs/amber11
keats:src>pwd
/usr/local/programs/amber11/src
keats:src>echo $MPI_HOME
/opt/scali
keats:src>echo $PATH
<snip>:/usr/local/programs/amber11/exe:<snip>
<no other amber in path>
keats:src>./configure_at gcc
<snip>
The configuration file, config.h, was successfully created.
<snip>
keats:src>make -f Makefile_at
<snip>
Installation of AmberTools, version 1.2 is complete at Mon Nov 3 14:01:06 EST 2008.
keats:src>cd ../test ; make -f Makefile_at test
<snip>
Finished test suite for AmberTools
keats:test>mv TEST_FAILURES.diff AmberTools_TEST_FAILURES.diff
keats:test>more AmberTools_TEST_FAILURES.diff
<looks normal>
keats:test>make -f Makefile_at clean
keats:test>cd ../src ; make -f Makefile_at clean
keats:src>./configure_amber gfortran
<snip>
The configuration file, config_amber.h, was successfully created.
keats:src>make serial
<snip>
Installation of Amber11 (serial) is complete at Mon Nov 3 14:17:56 EST 2008.
==========================
The first issue
==========================
keats:src>cd ../test ; make test
<snip>
cd qmmm2/pure_QM_MD && ./Run.nma_md_qmgb1
Segmentation fault
./Run.nma_md_qmgb1: Program error
make: *** [test.sander.QMMM.nopar] Error 1
keats:test>cp TEST_FAILURES.diff Serial_TEST_FAILURES.diff
keats:test>cd ../src/ ; make clean
keats:src>./configure_amber -scali gfortran
<snip>
The configuration file, config_amber.h, was successfully created.
keats:src>make clean
<again just for good measure>
==========================
The second issue
==========================
keats:src>make parallel
<snip>
cp ../netcdf/include/*.mod .
cp ../netcdf/bin/ncdump ../../exe
touch netcdf.o
cpp -traditional -I/opt/scali/include -P -xassembler-with-cpp -Dsecond=ambsecond -DBINTRAJ -DMPI ncsu-umbrella.f > _ncsu-umbrella.f
gfortran -c -O3 -fno-second-underscore -ffree-form -o ncsu-umbrella.o _ncsu-umbrella.f
cpp -traditional -I/opt/scali/include -P -xassembler-with-cpp -Dsecond=ambsecond -DBINTRAJ -DMPI ncsu-abmd-hooks.f > _ncsu-abmd-hooks
.f
gfortran -c -O3 -fno-second-underscore -ffree-form -o ncsu-abmd-hooks.o _ncsu-abmd-hooks.f
cpp -traditional -I/opt/scali/include -P -xassembler-with-cpp -Dsecond=ambsecond -DBINTRAJ -DMPI ncsu-smd-hooks.f > _ncsu-smd-hooks.f
gfortran -c -O3 -fno-second-underscore -ffree-form -o ncsu-smd-hooks.o _ncsu-smd-hooks.f
cpp -traditional -I/opt/scali/include -P -xassembler-with-cpp -Dsecond=ambsecond -DBINTRAJ -DMPI mt19937.f > _mt19937.f
gfortran -c -O0 -fno-second-underscore -ffree-form -o mt19937.o _mt19937.f
_mt19937.f:324.30:
data temper_b /z'EFC60000'/
1
Error: Arithmetic overflow converting INTEGER(8) to INTEGER(4) at (1)
_mt19937.f:323.30:
data temper_a /z'9D2C5680'/
1
Error: Arithmetic overflow converting INTEGER(8) to INTEGER(4) at (1)
_mt19937.f:321.30:
data matrix_a /z'9908B0DF'/
1
Error: Arithmetic overflow converting INTEGER(8) to INTEGER(4) at (1)
_mt19937.f:271.28:
data msb1_d /z'80000000'/
1
Error: Arithmetic overflow converting INTEGER(8) to INTEGER(4) at (1)
make[1]: *** [mt19937.o] Error 1
make[1]: Leaving directory `/usr/local/programs/amber11/src/sander'
make: *** [parallel] Error 2
keats:src>
:-) Lachele
--
B. Lachele Foley, PhD '92,'02
Assistant Research Scientist
Complex Carbohydrate Research Center, UGA
706-542-0263
lfoley.ccrc.uga.edu
Received on Fri Dec 05 2008 - 10:33:13 PST
