The HECToR Service is now closed and has been superceded by ARCHER.

Compiling MOLPRO 2010.1 on HECToR Phase 3

These instructions assume that you have downloaded the latest MOLPRO source from the MOLPRO website.

Set up your environment

Switch to the PGI programming environment:

module swap PrgEnv-cray PrgEnv-pgi

Module list for centrally installed executable:

Currently Loaded Modulefiles:
  1) modules/
  2) nodestat/2.2-1.0400.29866.4.3.gem
  3) sdb/1.0-1.0400.30000.6.18.gem
  4) MySQL/5.0.64-1.0000.4667.20.1
  5) lustre-cray_gem_s/1.8.4_2.6.32.45_0.3.2_1.0400.6221.1.1-1.0400.30252.1.29
  6) udreg/2.3.1-1.0400.3911.5.6.gem
  7) ugni/2.3-1.0400.3912.4.29.gem
  8) gni-headers/2.1-1.0400.3906.5.1.gem
  9) dmapp/3.2.1-1.0400.3965.10.12.gem
 10) xpmem/0.1-2.0400.29883.4.6.gem
 11) hss-llm/6.0.0
 12) Base-opts/1.0.2-1.0400.29823.8.1.gem
 13) xtpe-network-gemini
 14) PrgEnv-pgi/4.0.30
 15) xt-mpich2/5.3.4
 16) atp/1.3.0
 17) xt-asyncpe/5.03
 18) pmi/2.1.4-1.0000.8596.8.9.gem
 19) xt-libsci/11.0.03
 20) xt-totalview/8.9.2
 21) totalview-support/1.1.2
 22) pgi/11.9.0
 23) pbs/
 24) packages-phase3
 25) budgets/1.0
 26) xtpe-interlagos

Configure the build

Unpack the source

tar -xzvf molpro.2010.1.nightly.tar.gz

Move into the source directory and use the configure script to set the options for the parallel build:

cd Molpro
./configure -batch -mpp -mppbase ${MPICH_DIR}/include

The CONFIG file produced by this process is: CONFIG.hector_mpi_phase3


Build the program:


Catalogue the basis set library

Submit the following job in the main MOLPRO directory (directories have to be on the /work filesystem):

#!/bin/bash --login
#PBS -N make_lib
#PBS -l mppwidth=32
#PBS -l walltime=0:5:0
#PBS -A z01



# Make sure you replace this with the actual key value
export MOLPRO_KEY="id=user,date=:2014/01/01,version=:9999,mpp=11111,modules=aaa,password=abcdefgh&1234567"
export MOLPRO_OPTIONS="-I . -W ."

make -C lib lib.log