| 1:34:25 PM PDT - Wed, Oct 25th 2017 |
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Hello,
I am having problem compiling 6.6 version, below is the error:
gfortran -c -m64 -ffast-math -Warray-bounds -fdefault-integer-8 -march=native -mtune=native -finline-functions -O2 -g -fno-aggressive-loop-optimizations -g -O -I. -I/home/projects/HPCMON/apps/nwchem-6.6/src/include -I/home/projects/HPCMON/apps/nwchem-6.6/src/tools/install/include -DGFORTRAN -DCHKUNDFLW -DGCC4 -DGCC46 -DEXT_INT -DLINUX -DLINUX64 -DPARALLEL_DIAG -DCOMPILATION_DATE="'`date +%a_%b_%d_%H:%M:%S_%Y`'" -DCOMPILATION_DIR="'/home/projects/HPCMON/apps/nwchem-6.6'" -DNWCHEM_BRANCH="'6.6'" grad1.F
grad1.F:307:0: fatal error: cosmoP.fh: No such file or directory
#include "cosmoP.fh"
^
compilation terminated.
make[1]: *** [/home/projects/HPCMON/apps/nwchem-6.6/lib/LINUX64/libgradients.a(grad1.o)] Error 1
make[1]: Leaving directory `/home/projects/HPCMON/apps/nwchem-6.6/src/gradients'
make: *** [libraries] Error 1
This is how I compile the code:
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=/home/projects/HPCMON/apps/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="md"
export USE_MPI=y
export USE_64TO32=y
export BLAS_SIZE=4
export BLASOPT="-lopenblas -lpthread -lrt"
export MPI_LIB=/home/projects/x86-64-haswell/openmpi/2.1.1/gcc/4.9.3/lib
export MPI_INCLUDE=/home/projects/x86-64-haswell/openmpi/2.1.1/gcc/4.9.3/include
export LIBMPI="-lmpi_usempif08 -lmpi_usempi_ignore_tkr -lmpi_mpifh -lmpi -pthread"
cd $NWCHEM_TOP/src
make realclean
make nwchem_config
make
Thank you!
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