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Molpro

Created Wednesday 24 August 2016

Building

The configure line for Molpro 2012.1 in serial is:

./configure -noneci -blaspath /soft/libraries/essl/current/lib64
-lapackpath /soft/libraries/alcf/current/xl/LAPACK/lib

and for parallel:

./configure -noneci -mpp -mppbase
/bgsys/drivers/V1R2M1/ppc64/comm/include -blaspath
/soft/libraries/essl/current/lib64 -lapackpath
/soft/libraries/alcf/current/xl/LAPACK/lib

then 'make'.

Running

An example job script is:

# #!/bin/sh
# #COBALT -t 30
# #COBALT -n 1
#
# echo "start of job script"
# cd ${HOME}/path/to/Molpro
# make -C lib init.log
# make -C testjobs MOLPRO_OPTIONS=-n4 quicktest
# echo "end of job script"

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