From NWChem
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| 4:09:31 AM PDT - Wed, Jul 5th 2017 |
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In relation to the previous message the compilation variable list that system administrator had used to compile nwchem is:
export NWCHEM_TOP=~/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export USE_MPI=y
export USE_MPIF=y
export USE_MPIf4=y
export MPI_LIB=~/intel/compilers_and_libraries_2017.4.196/linux/mpi/lib64
export MPI_INCLUDE=~/intel/compilers_and_libraries_2017.4.196/linux/mpi/include64
export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_NOFSCHECK=TRUE
export LIB_DEFINES="-DDFLT_TOT_MEM=16777216"
export TCGRSH=/usr/bin/ssh
export USE_64TO32=y
export PATH=~/intel/compilers_and_libraries/linux/bin/intel64:~/intel/compilers_and_libraries_2017.4.196/linu/mpi/bin64:$PATH
export CC=icc
export FC=ifort
export USE_INTERNALBLAS=y
and then to compile:
make realclean
make all
make
make link
Thank you very much,
Frank
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