From NWChem
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Gets Around
Threads 24
Posts 86
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6:55:09 PM PDT - Mon, Jun 2nd 2014 |
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my build file
#!/bin/sh
#sudo apt-get install python2.7-dev zlib1g-dev libssl-dev gfortran
#Edit src/config/makefile.h and add "-lz -lssl" to the end of line 2094 (needed by python)
export LARGE_FILES=TRUE
export TCGRSH=/usr/bin/ssh
export NWCHEM_TOP=`pwd`
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES="all python"
export PYTHONVERSION=2.7
export PYTHONHOME=/usr
export BLASOPT="-L/usr/lib/openblas-base -lopenblas"
export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openblas-base
#sudo apt-get install libopenmpi-dev openmpi-bin
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MRCC_METHODS=y
export MPI_LOC=/usr/lib/openmpi/lib
export MPI_INCLUDE=/usr/lib/openmpi/include
export ARMCI_NETWORK=SOCKETS
export LIBMPI="-lmpi -lopen-rte -lopen-pal -ldl -lmpi_f77 -lpthread"
export LIBRARY_PATH=$LIBRARY_PATH:/usr/lib/openmpi/lib
export FC=gfortran
cd $NWCHEM_TOP/src
make clean
make nwchem_config
make > make.log 2>&1
cd ../contrib
./getmem.nwchem
I found some note about ARMCI_NETWORK on this forum
http://www.nwchem-sw.org/index.php/Special:AWCforum/sp/id1600
So in my case (with openblas parallelization I'm running mpirun -np 1 nwchem N8.nw).
Do I need to compile nwhem with mpi or can I compile without?
What value should I set for the variable ARMCI_NETWORK if I use only one node?
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Edited On 1:10:23 AM PDT - Tue, Jun 3rd 2014 by Vladimir
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