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/3.2.6.6 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/10.2.2.113537 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 MOLPRO
Build the program:
make
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 cd $PBS_O_WORKDIR export TMPDIR=$PBS_O_WORKDIR # 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