Compiling MOLPRO 2012.1.12 on ARCHER Phase 1

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

Set up your environment

Switch to the GNU programming environment:

module swap PrgEnv-cray PrgEnv-gnu

Module list for centrally installed executable:

Currently Loaded Modulefiles:
  1) modules/3.2.6.7
  2) eswrap/1.1.0-1.010400.915.0
  3) switch/1.0-1.0501.47124.1.93.ari
  4) craype-network-aries
  5) craype/2.1.1
  6) pbs/12.1.400.132424
  7) craype-ivybridge
  8) cray-mpich/6.1.1
  9) packages-archer
 10) budgets/1.1
 11) checkScript/1.1
 12) bolt/0.5
 13) serialJobs/1.0
 14) python/2.7.6
 15) tkdiff/4.2
 16) nano/2.2.6
 17) imagemagick/6.8.8-2
 18) leave_time/1.0.0
 19) epcc-tools/1.1
 20) gcc/4.8.1
 21) cray-libsci/12.1.2
 22) udreg/2.3.2-1.0501.7914.1.13.ari
 23) ugni/5.0-1.0501.8253.10.22.ari
 24) pmi/5.0.3-1.0000.9981.128.2.ari
 25) dmapp/7.0.1-1.0501.8315.8.4.ari
 26) gni-headers/3.0-1.0501.8317.12.1.ari
 27) xpmem/0.1-2.0501.48424.3.3.ari
 28) job/1.5.5-0.1_2.0501.48066.2.43.ari
 29) csa/3.0.0-1_2.0501.47112.1.91.ari
 30) dvs/2.4_0.9.0-1.0501.1672.2.122.ari
 31) alps/5.1.1-2.0501.8507.1.1.ari
 32) rca/1.0.0-2.0501.48090.7.46.ari
 33) atp/1.7.2
 34) PrgEnv-gnu/5.1.29

Configure the build

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

cd Molpro
./configure -batch -blas -blaspath=/opt/cray/libsci/12.1.2/GNU/48/ivybridge/lib \
                   -mpp  -mppbase=/opt/cray/mpt/6.1.1/gni/mpich2-gnu/48/include

The CONFIG file produced by this process is: CONFIG.archer_mpi_phase1

Build MOLPRO

Build the program:

make