From NWChem
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Just Got Here
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| 10:29:01 AM PDT - Wed, Jul 18th 2012 |
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NWChem 6.1.1 on SL6 Linux, built with gcc-4.4 and openmpi-1.4.3.
Here's what I did to build it:
export NWCHEM_TOP=$PWD
export NWCHEM_TARGET=LINUX64
export INSTALL_PREFIX=/opt/nwchem/6.1.1
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LARGE_FILES=TRUE
export TCGRSH=/usr/bin/ssh
export LIBMPI="-lmpi_f90 -lmpi_f77 -lmpi -ldl -Wl,--export-dynamic -lnsl -lutil"
export MPI_LIB=/opt/openmpi/1.4.3/lib
export MPI_INCLUDE=/opt/openmpi/1.4.3/include
export FC=gfortran
export CC=gcc
cd $NWCHEM_TOP/src
make nwchem_config NWCHEM_MODULES=all
make
mkdir -p $INSTALL_PREFIX
mkdir -p $INSTALL_PREFIX/bin
mkdir -p $INSTALL_PREFIX/data
cp $NWCHEM_TOP/bin/${NWCHEM_TARGET}/nwchem $INSTALL_PREFIX/bin
chmod 755 $INSTALL_PREFIX/bin/nwchem
cp -r $NWCHEM_TOP/src/basis/libraries $INSTALL_PREFIX/data
cp -r $NWCHEM_TOP/src/data $INSTALL_PREFIX
cp -r $NWCHEM_TOP/src/nwpw/libraryps $INSTALL_PREFIX/data
Here's how I run it (using PBS Professional 11.2):
- !/bin/bash
- PBS -N nwchem
- PBS -l select=2:ncpus=8:mpiprocs=8:mem=8gb,walltime=00:30:00
- PBS -j oe
mpiexec -n 16 nwchem formaldehyde.scf.nwchem > formaldehyde.scf.out
But all 16 processes appear on only one of the 2 nodes I've been allocated for this job. If I switch to running on only 1 node, everything looks great, but more than 1 node causes all of the processes to double-up on only the "master" node.
Any ideas/comments/suggestions?
Thanks a lot!
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