Dear NWChem's users,
Does anyone has any experience compiling Nwchem 6.1 or 6.1.1 on rocks cluster 6.0 based on CentOS 6.2?
I have many difficulties compiling by using gfortran (in openmpi environment) with gcc version 4.4.6 20110731 (Red Hat 4.4.6-3).
I must admit that I'm a beginner in compiling source code and probably the issue is relatively stupid.
Here, please find my env. variables:
export LARGE_FILES=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=/export/home/florent/tmp/nwchem/6.1/nwchem-6.1
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/opt/openmpi
export MPI_LIB=/opt/openmpi/lib
export MPI_INCLUDE=/opt/openmpi/include
export LIBRARY_PATH=$LIBRARY_PATH:/opt/openmpi/lib
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -lopen-rte -lopen-pal -ldl -Wl,--export-dynamic -lnsl -lutil -lm -ldl"
And here, the permanent error message that I get:
gfortran -c -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=opteron -mtune=opteron -I. -I../include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG xc_spbe96.F
gfortran -c -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=opteron -mtune=opteron -I. -I../include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG xc_kt1.F
gfortran -c -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=opteron -mtune=opteron -I. -I../include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG xc_ssbD_1.F
gfortran -c -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=opteron -mtune=opteron -I. -I../include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG xc_camb88.F
gfortran -c -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=opteron -mtune=opteron -I. -I../include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG xc_att_xc.F
gfortran -c -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=opteron -mtune=opteron -I. -I../include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG xc_camxpbe96.F
gfortran -c -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=opteron -mtune=opteron -I. -I../include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG xc_camxlsd.F
gfortran -c -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=opteron -mtune=opteron -I. -I../include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG xc_xwpbe.F
gfortran -c -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=opteron -mtune=opteron -I. -I../include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG hse08fx.F
gfortran -c -fdefault-integer-8 -Wextra -Wuninitialized -O3 -mfpmath=sse -ffast-math -fprefetch-loop-arrays -march=opteron -mtune=opteron -I. -I../include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/include -I/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/src/tools/install/include -DEXT_INT -DLINUX -DLINUX64 -DGFORTRAN -DCHKUNDFLW -DGCC4 -DPARALLEL_DIAG steric_energy.F
gfortran: Internal error: Killed (program f951)
Please submit a full bug report.
See <http://bugzilla.redhat.com/bugzilla> for instructions.
make[3]: *** [/export/home/florent/tmp/nwchem/6.1/nwchem-6.1/lib/LINUX64/libnwdft.a(xc_vdw.o)] Error 1
make[2]: *** [optimized] Error 2
make[1]: *** [subdirs] Error 1
make: *** [libraries] Error 1
I would be grateful if someone could help me or give some advices to solve this problem.
Thanks in advance,
Florent