| 12:11:21 AM PDT - Fri, May 26th 2017 |
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Dear all:
In the end I managed to solve the problem. It happens that NWChem is linked against somewhat old MPI libraries. For instance, it requested libmpi.so.1 and in the standard openmpi has the version 12 of the library. I tried the the usual trick of linking limbpi.so.1 -> libmpi.so.12, but apparently they are not fully compatible. There I installed the compat-openmpi version, which provides backwards compatibility, and compiled NWChem against it, instead of against openmpi.
So, instead of the openmpi and openmpi-devel packages, compat-openmpi and compat-openmpi-devel and configured my variables:
# see https://nwchemgit.github.io/index.php/Compiling_NWChem
export NWCHEM_TOP=/opt/simdata/QM-Programs/nwchem-6.6
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/opt/intel/mkl/lib/intel64 -Wl,--no-as-needed -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lpthread -lm -ldl'
export BLAS_SIZE='4'
export USE_SCALAPACK=n
export MAKE=/usr/bin/make
export LD_LIBRARY_PATH=/usr/lib64/compat-openmpi16/lib/
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPIEXEC=/usr/lib64/compat-openmpi16/bin/mpiexec
export MPI_LIB=/usr/lib64/compat-openmpi16/lib/
export MPI_INCLUDE=/usr/include/compat-openmpi16-x86_64
export LIBMPI='-L/usr/lib64/openmpi/lib -lmpi -L/usr/lib64/compat-openmpi16/lib/ -lmpi_f90 -lmpi_f77'
$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config_openmpi.log
$MAKE 64_to_32 2>&1 | tee ../make_64_to_32_openmpi.log
export MAKEOPTS="USE_64TO32=y"
$MAKE ${MAKEOPTS} 2>&1
and now everything works perfectly. Maybe the compilation instructions for Centos could be updated? I guess that this would solve other compilation problems in Centos which were already reported in the forum.
For the moment I disabled ScaLAPACK as my MKL doesn't include them. I still need to try what's best, but having a working binary of NWChem is a great step forward.
Cheers,
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