HECToR

Compiling NWChem 6.1.1 on HECToR Phase 3

All built using PGI compiler.

Set up your environment

Load the modules:

module swap PrgEnv-cray PrgEnv-pgi
module add onesided/1.5.0
module add ntk/1.5.0

and use the following environment options.

# ARMCI Setup (for Global Arrays)
export ARMCI_NETWORK=GEMINI
export LIBONESIDED_DIR="/opt/cray/onesided/1.5.0/gem/lib"
export LIBNUMATOOLKIT_DIR="/opt/cray/ntk/1.5.0/gem/lib"

# MPI Setup
export USE_MPI=y
export USE_MPIF=y
export USE_MPIF4=y
export LIBMPI="-lmpich"
export MPI_LIB=$MPICH_DIR/lib
export MPI_INCLUDE=$MPICH_DIR/inc

# NWChem stuff
export NWCHEM_TOP=/usr/local/packages/nwchem/6.1.1-phase3/nwchem-6.1.1-src
export NWCHEM_TARGET=LINUX64
export NWCHEM_MODULES=all
export LARGE_FILES=TRUE
export USE_64TO32=y

# BLAS and ScaLAPACK
export HAS_BLAS=y
export BLASOPT="-lsci_pgi"
export USE_SCALAPACK=y
export SCALAPACK="-lsci_pgi"
export SCALAPACK_SIZE=4

# Compilers
export FC=ftn
export _FC=pgf90
export CC=cc
export COPTS="-O0 -g"

Module list for centrally installed executable:

Currently Loaded Modulefiles:
  1) modules/3.2.6.7
  2) nodestat/2.2-1.0400.31264.2.5.gem
  3) sdb/1.0-1.0400.32124.7.19.gem
  4) MySQL/5.0.64-1.0000.5053.22.1
  5) lustre-cray_gem_s/1.8.6_2.6.32.45_0.3.2_1.0400.6453.7.1-1.0400.38471.0.0
  6) udreg/2.3.1-1.0400.4264.3.1.gem
  7) ugni/2.3-1.0400.4374.4.88.gem
  8) gni-headers/2.1-1.0400.4351.3.1.gem
  9) dmapp/3.2.1-1.0400.4255.2.159.gem
 10) xpmem/0.1-2.0400.31280.3.1.gem
 11) hss-llm/6.0.0
 12) Base-opts/1.0.2-1.0400.31284.2.2.gem
 13) xtpe-network-gemini
 14) PrgEnv-pgi/4.0.46
 15) xt-mpich2/5.6.0
 16) atp/1.6.0
 17) xt-asyncpe/5.16
 18) pmi/4.0.0-1.0000.9282.69.4.gem
 19) xt-libsci/12.0.00
 20) xt-totalview/8.9.2
 21) totalview-support/1.1.2
 22) pgi/12.9.0
 23) pbs/10.2.2.113537
 24) packages-phase3
 25) bolt/0.5
 26) budgets/1.0
 27) xtpe-interlagos
 28) ntk/1.5.0
 29) onesided/1.5.0

Build NWChem

Ensure BLAS and LAPACK will work:

make 64_to_32

Build the program:

make realclean
make