From NWChem
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Clicked A Few Times
Threads 4
Posts 5
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| 3:53:58 PM PST - Thu, Mar 1st 2018 |
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I tried to compile the NWchem by following the steps:
I put in my bash.bashrc
export USE_MPI=y
export NWCHEM_TARGET=LINUX64
export USE_PYTHONCONFIG=y
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
After,
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make
The following message appeared after the make command:
checking for library containing MPI_Init... no
configure: error: test for COMEX_NETWORK=MPI_TS failed
configure: error: ../../ga-5.6.3/comex/configure failed for comex
GNUmakefile:652: recipe for target 'build/config.status' failed
make[1]: *** [build/config.status] Error 1
make[1]: Leaving directory '/scr/programas/nwchem-6.8/src/tools'
GNUmakefile:103: recipe for target 'libraries' failed
make: *** [libraries] Error 1
Could someone help me, please?
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Edoapra Forum:Admin, Forum:Mod, bureaucrat, sysop
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Forum Vet
Threads 9
Posts 1498
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| 6:13:23 PM PST - Thu, Mar 1st 2018 |
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What is the output of the commands
mpif90 -show
head -30 $NWCHEM_TOP/src/tools/build/config.log
cat $NWCHEM_TOP/src/tools/build/comex/config.log
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Clicked A Few Times
Threads 8
Posts 22
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| 3:27:18 AM PDT - Wed, Mar 28th 2018 |
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IMHO, the library for MPI has not been assigned. You can consider the suitable libraries from command "mpif90 -show" as Edoapra said.
BTW, I compiled NWChem 6.8 with OpenMPI 1.8.1. on Ubuntu 17.10. I think you can follow the bash script below.
P.S. The lines highlighted in red should be adjusted to satify the library/environment of your machine.
export NWCHEM_TOP=/home/rangsiman/nwchem-6.8
export NWCHEM_TARGET=LINUX64
export MAKE=/usr/bin/make
export USE_NOFSCHECK=TRUE
export PYTHONHOME=/usr
export PYTHONVERSION=2.7
export USE_PYTHON64=y
export USE_PYTHONCONFIG=y
export BLASOPT="-lopenblas -lpthread -lrt"
export BLAS_SIZE=4
export USE_64TO32=y
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=/usr/local/openmpi-1.8.1
export MPI_LIB=/usr/local/openmpi-1.8.1/lib
export MPI_INCLUDE=/usr/local/openmpi-1.8.1/include
export LIBMPI="-lmpi_usempi -lmpi_mpifh -lmpi"
export LD_LIBRARY_PATH=/usr/local/openmpi-1.8.1/lib/:$LD_LIBRARY_PATH
make nwchem_config NWCHEM_MODULES="all python"
make 64_to_32
make
Rangsiman
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Edited On 4:04:16 AM PDT - Wed, Mar 28th 2018 by Rangsiman
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