Compiling NWChem 6.3 on ARCHER Phase 1 (Cray XC30, Ivy Bridge)

All built using Intel compiler.

Set up your environment

Load the modules:

module swap PrgEnv-cray PrgEnv-intel
module add craype-hugepages64M

and use the following environment options.

# NWChem stuff
export NWCHEM_TOP=/home/y07/y07/nwchem/6.3-phase1-mpits/source
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all

export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export USE_64TO32=y
export LIBMPI=" "
# export HAS_BLAS=yes
# export USE_SCALAPACK=y
# export LARGE_FILES=y

export ARMCI_NETWORK=MPI-TS

# Compilers
export FC=ftn
export _FC=ifort
export CC=cc
export COPTS="-O0 -g"

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/6.3.1
  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) epcc-tools/1.0
 19) intel/14.0.1.106
 20) cray-libsci/12.2.0
 21) udreg/2.3.2-1.0501.7914.1.13.ari
 22) ugni/5.0-1.0501.8253.10.22.ari
 23) pmi/5.0.3-1.0000.9981.128.2.ari
 24) dmapp/7.0.1-1.0501.8315.8.4.ari
 25) gni-headers/3.0-1.0501.8317.12.1.ari
 26) xpmem/0.1-2.0501.48424.3.3.ari
 27) job/1.5.5-0.1_2.0501.48066.2.43.ari
 28) csa/3.0.0-1_2.0501.47112.1.91.ari
 29) dvs/2.4_0.9.0-1.0501.1672.2.122.ari
 30) alps/5.1.1-2.0501.8507.1.1.ari
 31) rca/1.0.0-2.0501.48090.7.46.ari
 32) atp/1.7.2
 33) PrgEnv-intel/5.1.29
 34) craype-hugepages64M

Build NWChem

make nwchem_config
make -j12 64_to_32
make -j12 | tee nwchem_build.log