| 5:46:49 PM PDT - Thu, Sep 1st 2016 |
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Thank you very much!
Indeed I was struggling with having to link to the compat-openmpi16 libraries for the libmpi_f77 libmpi_f90 libraries. I removed ELPA as you suggested and then used a modified compile script based on the openmpi compile script Marcin Dulak had with his epel7 nwchem package. I added scalapack.
This got me a compile that seems to work using with "module load mpi/openmpi-x86_64". It runs on CentOS7.2 with NWChem 6.6 and seems to work on both my Intel and AMD nodes.
cd $NWCHEM_TOP
sed -i 's|-march=native||' src/config/makefile.h
sed -i 's|-mtune=native|-mtune=generic|' src/config/makefile.h
sed -i 's|-mfpmath=sse||' src/config/makefile.h
sed -i 's|-msse3||' src/config/makefile.h
patch -p0 < ../Tddft_mxvec20.patch
patch -p0 < ../Tools_lib64.patch
patch -p0 < ../Config_libs66.patch
patch -p0 < ../Cosmo_meminit.patch
patch -p0 < ../Sym_abelian.patch
patch -p0 < ../Xccvs98.patch
patch -p0 < ../Dplot_tolrho.patch
patch -p0 < ../Driver_smalleig.patch
patch -p0 < ../Ga_argv.patch
patch -p0 < ../Raman_displ.patch
patch -p0 < ../Ga_defs.patch
patch -p0 < ../Zgesvd.patch
patch -p0 < ../Cosmo_dftprint.patch
patch -p0 < ../Txs_gcc6.patch
patch -p0 < ../Gcc6_optfix.patch
patch -p0 < ../Util_gnumakefile.patch
patch -p0 < ../Util_getppn.patch
patch -p0 < ../Gcc6_macs_optfix.patch
patch -p0 < ../Notdir_fc.patch
cd $NWCHEM_TOP/src
export NWCHEM_TARGET=LINUX64
export CC=gcc
export FC=gfortran
export USE_ARUR=TRUE
export USE_NOFSCHECK=TRUE
export NWCHEM_FSCHECK=N
export LARGE_FILES=TRUE
export MRCC_THEORY=Y
export EACCSD=Y
export IPCCSD=Y
export CCSDTQ=Y
export CCSDTLR=Y
export NWCHEM_LONG_PATHS=Y
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export USE_PYTHON64=y
export HAS_BLAS=yes
export BLASOPT='-L/usr/lib64 -lopenblas'
export BLAS_SIZE='4'
export SCALAPACK_SIZE='4'
export SCALAPACK='-L/usr/lib64/openmpi/lib -lscalapack -lmpiblacs'
export MAKE=/usr/bin/make
export LD_LIBRARY_PATH=/usr/lib64/openmpi/lib
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config_openmpi.log
$MAKE -j 8 64_to_32 2>&1 | tee ../make_64_to_32_openmpi.log
export MAKEOPTS="USE_64TO32=y"
$MAKE -j 8 ${MAKEOPTS} 2>&1 | tee ../make_nwchem_openmpi.log
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