
# MPI Parallel Operating Environment (POE) for IBM
# ================================================
#
# DMOL3_MPI_SETUP_IBM contains environment variables that must be set by
# the system administrator.
#
# This file is sourced on the IBM platform via the <name>.run script produced
# by Cerius2
# ----------------------------------------------------------------------------

# DMOL_TMP points to a scratch directory. When you run in parallel, scratch
# files are created by each processor. They will be written to subdirectories
# under the directory indicated by this variable.
#
# After DMol3 run is completed, temporary files in DMOL_TMP are automatically
# removed 

setenv DMOL_TMP /tmp

# If DMol3 job is killed temporary files may not be removed. Please check
# DMOL_TMP directory periodically and remove all the old /d* directories.

# MP_EULIB indicates a protocol used by the parallel environment (POE). Two
# options are possible: "us" or "ip". Unless the user runs in dedicated
# environment the option "ip" should be used.

setenv MP_EUILIB ip

# MP_HOSTFILE points to a file that contains a list of all accessible nodes
# on the machine. By default, this is named "hostfile_ibm" and stored it
# in the DMOL3_DATA directory of the Cerius2 installation.
#
# To support multiple machines from the same Cerius2 installation, you can
# create # multiple hostfiles, one for each machine. The name of the hostfile 
# should be "hostfile_ibm.<hostname>". At run time, if this file does not exist
# then then generic file  called "hostfile_ibm" will be used instead.

set mp_hostfile = $DMOL3_DATA/hostfile_ibm.`hostname -s`
if ( -f $mp_hostfile ) then
   setenv MP_HOSTFILE $mp_hostfile
else
   setenv MP_HOSTFILE $DMOL3_DATA/hostfile_ibm
endif
unset mp_hostfile
