software:nwchem

NWChem

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters. NWChem software can handle

  • Biomolecules, nanostructures, and solid-state
  • From quantum to classical, and all combinations
  • Ground and excited-states
  • Gaussian basis functions or plane-waves
  • Scaling from one to thousands of processors
  • Properties and relativistic effects

Version 6.3

Optimisation Compiler MPI BLAS Path
AVX Intel Composer2013 4.183 intelmpi 4.0.3.008 Intel® Math Kernel Library 2013 4.183 /cluster/Apps/nwchem/6.3/mkl-2013_4_183+iMPI403/
AVX/FMA4 Intel Composer2013 4.183 intelmpi 4.0.3.008 AMD® Core Math Library 5.3.1 INT64 /cluster/Apps/nwchem/6.3/acml-531_iMPI403_intel2013-4183/
Open64 compiler 4.5.2 Open MPI 1.6.5 AMD® Core Math Library 5.3.1 INT64 /cluster/Apps/nwchem/6.3/acml-531_ompi-165_open64-452/
GCC compiler 4.8.1 Open MPI 1.6.5 AMD® Core Math Library 5.3.1 INT64 /cluster/Apps/nwchem/6.3/acml-531_ompi-165_gcc481/
SSE4 Open64 compiler 4.5.2 Open MPI 1.6.5 AMD® Core Math Library 5.3.1 /cluster/Apps/nwchem/6.3/SSE4.2-acml-531_ompi-165_open64-452/
SSE4 Intel Composer2013 4.183 intelmpi 4.0.3.008 Intel® Math Kernel Library 2013 4.183 /cluster/Apps/nwchem/6.3/SSE4.2_mkl-2013_4_183+iMPI403/

The program was compiled including multireference coupled cluster capability in the code.(more...)

Compilation scripts are available here.

To use NWCHEM, you first need to load the corresponding modulefiles.

for example:

for nodes with processor module
Intelmodule add mpi/intelmpi/4.0.3.008
module add intel/mkl/2013_4_183
module add software/nwchem/6.3/avx_intelmkl-2013_4_183+iMPI403
AMDmodule add mpi/openmpi/1.6.5/gcc_4.8.1
module add acml/5.3.1/open64_4.5.2/open64_64_fma4
module add software/nwchem/6.3/avx_acml-531_ompi-165_gcc481

Don't forget to create the file .nwchemrc with corresponding defined variables or just copy it from installation directory:

 cp $NWCHEM_TOP/data/default.nwchemrc $HOME/.nwchemrc

simple way to start a job:

 bsub -app Reserve2G nwchem <nwchem job file name>

use mpirun to use more nodes and processors:

 bsub -app Reserve2G mpirun -np <wished number of processes> nwchem <nwchem job file name>
 

and so on…

Documentation: http://www.nwchem-sw.org/index.php/Release62:NWChem_Documentation

  • software/nwchem.txt
  • Last modified: 2013/08/01 16:32
  • by noskov