Compiling NWChem 6.6 on ARCHER Phase 2 (Cray XC30, Ivy Bridge)

Note: NWChem must be installed on the /work file systems as it is dynamically linked and must be visible on the compute nodes.

All built using Intel compiler and MKL.

Download and Patch NWChem

Download:

wget http://www.nwchem-sw.org/download.php?f=Nwchem-6.6.revision27746-src.2015-10-20.tar.gz

Unpack and set base environment variable

tar -xvf Nwchem-6.6.revision27746-src.2015-10-20.tar.gz

mv nwchem-6.6 source
cd source

export NWCHEM_TOP=$PWD
cd $NWCHEM_TOP

Apply patches:

wget http://www.nwchem-sw.org/images/Tddft_mxvec20.patch.gz
gzip -d Tddft_mxvec20.patch.gz
patch -p0 < Tddft_mxvec20.patch

wget http://www.nwchem-sw.org/images/Shellfock_repl.patch.gz
gzip -d Shellfock_repl.patch.gz
patch -p0 < Shellfock_repl.patch

Set up your environment

Load the required modules:

module unload cray-libsci
module swap PrgEnv-cray PrgEnv-intel/5.1.29
module swap intel intel/15.0.2.164§

and use the following environment options.

export NWCHEM_TARGET=LINUX64
export USE_MPI=y
export ARMCI_NETWORK=MPI-PR
export NWCHEM_MODULES="all python"
export BLAS_SIZE=8
export LAPACK_SIZE=8
export SCALAPACK_SIZE=8
export SCALAPACK="-L$MKLROOT/lib/intel64 -lmkl_scalapack_ilp64 -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_blacs_intelmpi_ilp64 
-lpthread -lm"
export BLASOPT="-L$MKLROOT/lib/intel64  -lmkl_intel_ilp64 -lmkl_core -lmkl_sequential -lmkl_core -lmkl_sequential -lpthread -lm"
export CRAYPE_LINK_TYPE=dynamic
export USE_PYTHONCONFIG=y
export PYTHONHOME=/usr
export PYTHONVERSION=2.6

Module list for centrally installed executable:

Currently Loaded Modulefiles:
  1) modules/3.2.10.2
  2) eswrap/1.1.0-1.020200.1231.0
  3) switch/1.0-1.0502.57058.1.58.ari
  4) craype-network-aries
  5) craype/2.2.1
  6) pbs/12.2.401.141761
  7) craype-ivybridge
  8) cray-mpich/7.1.1
  9) packages-archer
 10) bolt/0.6
 11) nano/2.2.6
 12) leave_time/1.0.0
 13) quickstart/1.0
 14) ack/2.14
 15) epcc-tools/6.0
 16) intel/15.0.2.164
 17) cray-libsci/13.0.1
 18) udreg/2.3.2-1.0501.7914.1.13.ari
 19) ugni/5.0-1.0501.8253.10.22.ari
 20) pmi/5.0.6-1.0000.10439.140.2.ari
 21) dmapp/7.0.1-1.0501.8315.8.4.ari
 22) gni-headers/3.0-1.0501.8317.12.1.ari
 23) xpmem/0.1-2.0501.48424.3.3.ari
 24) dvs/2.4_0.9.0-1.0501.1672.2.122.ari
 25) alps/5.2.3-2.0502.9295.14.14.ari
 26) rca/1.0.0-2.0501.48090.7.46.ari
 27) atp/1.7.5
 28) PrgEnv-intel/5.1.29

Build NWChem

Move to the correct directory and build:

cd $NWCHEM_TOP/src
make nwchem_config
make FC=ftn