When using DFT, an error occur while trying to read or write to disk space


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Quote:Edoapra Mar 29th 9:56 am
Could you provide more detail about the NWChem binary you are using?
For example: version, how did you compile it, etc ...

Thanks for help, Edoapara.

The version for NWChem is 6.1.1.

The script for compile is like this,

  1. !/bin/bash
echo " "
export LD_LIBRARY_PATH=/usr/lib64:$LD_LIBRARY_PATH
export mpidir=/opt/software/mpich2-intel
cd /opt/software/NWC/nwchem-6.1.1-src
export NWCHEM_TOP=`pwd`
length=`pwd | wc -m`
if [ $length -gt 64 ]
then
 echo "The directory name chosen for NWCHEM_TOP is longer"
echo "than the maximum allowed value of 65 characters"
echo "Please shorten the path"
echo "Exiting"
exit 1
fi
cd src
export TCGRSH=/usr/bin/ssh
export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export MPI_LOC=$mpidir
export MPI_LIB=$MPI_LOC/lib
export LIBMPI="-L$MPI_LIB -L/usr/lib64 -lmpichf90 -lmpich -lopa -lmpl -lrt -lpthread"
export MPI_INCLUDE=$MPI_LOC/include
export LARGE_FILES="true"
export NWCHEM_MODULES="all"
export USE_NOFSCHECK="true"
export USE_NOIO="true"
export F77=ifort
export F90=ifort
export FC=ifort
export FL=ifort
export CXX=icpc
export CC=icc
export ARMCI_NETWORK = MPI-MT
export MSG_COMMS = MPI
export USE_INTERNALBLAS=y
  1. make realclean
find . -name include_stamp -exec rm {} \; -print
  1. make clean
make nwchem_config FC=ifort CC=icc > make.log
make CC=icc FC=ifort CXX=icpc >> make.log
echo "Done Making Nwchem"