Failed to compile NWChem 6.6 with MVAPICH2 on CentOS

From NWChem

You are viewing a single post from the thread title above
Jump to: navigation, search

Click here for full thread
Clicked A Few Times
Threads 8
Posts 22
Hi folks,

I have tried to compile NWChem 6.6 on CentOS 6 (with using Rock cluster 6.1.1) with MVAPICH2 using the following script:

#!/bin/bash

module purge
module load /share/apps/modulefiles/gcc48 mvapich2-2.2b_intel2013 python2.7

export NWCHEM_TOP=/share/apps/nwchem-6.6
export NWCHEM_TARGET=LINUX64
export ARMCI_NETWORK=OPENIB
export CC=icc
export FC=ifort
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=/share/apps/python
export PYTHONVERSION=2.7
export PYTHONLIBTYPE=so
export USE_PYTHON64=y
export HAS_BLAS=yes
export BLASOPT="-L$MKLROOT/lib/intel64/libmkl_intel_lp64.a -L$MKLROOT/lib/intel64/libmkl_core.a -L$MKLROOT/lib/intel64/libmkl_intel_thread.a -I$MKLROOT/include"
export BLAS_SIZE='4'
export MAKE=/usr/bin/make
export LD_LIBRARY_PATH=/share/apps/mpi/mvapich2-2.2b_intel2013/lib
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPIEXEC=/share/apps/mpi/mvapich2-2.2b_intel2013/bin/mpiexec
export MPI_LIB=/share/apps/mpi/mvapich2-2.2b_intel2013/lib
export MPI_INCLUDE=/share/apps/mpi/mvapich2-2.2b_intel2013/include
export LIBMPI="-lmpifort -Wl -rpath --enable-new-dtags -lmpi"
$MAKE nwchem_config NWCHEM_MODULES="all python" 2>&1 | tee ../make_nwchem_config_mpich.log
$MAKE 64_to_32 2>&1 | tee ../make_64_to_32_mpich.log
export MAKEOPTS="USE_64TO32=y"
$MAKE ${MAKEOPTS} 2>&1 | tee ../makefile.log


Unfortunately, the last two lines of make process gave me the following error message:

test \! -f 64_to_32 -o \! -f 32_to_64 || rm -f 64_to_32 32_to_64
test -d /share/apps/nwchem-6.6/lib/LINUX64 || mkdir -p /share/apps/nwchem-6.6/lib/LINUX64
test -d /share/apps/nwchem-6.6/bin/LINUX64 || mkdir -p /share/apps/nwchem-6.6/bin/LINUX64
./util/util_nwchem_version.bash
Making libraries in tools
make[1]: Entering directory `/share/apps/nwchem-6.6/src/tools'

*** Building Parallel Tools ****

make[2]: Entering directory `/share/apps/nwchem-6.6/src/tools/build'
/usr/bin/make  all-recursive
make[3]: Entering directory `/share/apps/nwchem-6.6/src/tools/build'
Making all in comex
make[4]: Entering directory `/share/apps/nwchem-6.6/src/tools/build/comex'
make[4]: *** No rule to make target `all'.  Stop.
make[4]: Leaving directory `/share/apps/nwchem-6.6/src/tools/build/comex'
make[3]: *** [all-recursive] Error 1
make[3]: Leaving directory `/share/apps/nwchem-6.6/src/tools/build'
make[2]: *** [all] Error 2
make[2]: Leaving directory `/share/apps/nwchem-6.6/src/tools/build'
make[1]: *** [build/.libs/libga.a] Error 1
make[1]: Leaving directory `/share/apps/nwchem-6.6/src/tools'
make: *** [libraries] Error 1
~


Can anyone suggest me to fix this problem?
Thank you in advance.

Rangsiman
Edited On 8:22:59 AM PDT - Sat, Oct 26th 2019 by Rangsiman


Who's here now Members 0 Guests 0 Bots/Crawler 0


AWC's: 2.5.10 MediaWiki - Stand Alone Forum Extension
Forum theme style by: AWC