GAMESS 2016

Dependencies

  • Intel Parallel Studio XE Cluster Edition 2017 (Update 1)
  • Intel Fortran and C compilers
  • Intel MKL
  • Intel MPI

Installation

  1. First download the tar from the main page, then:
$ tar -zxvf gamess-current.tar.gz
$ cd gamess/
  1. Gamess configuration
$ ./config
  1. The above command is interactive, so it will ask several questions in the following
Enter
linux64
/share/apps/gamess/2016-r1/intel_impi_mkl/2017_update-1
/share/apps/gamess/2016-r1/intel_impi_mkl/2017_update-1
00
ifort
17
Enter
mkl
/share/apps/intel/ps_xe/2017_update-1/mkl
proceed
 Enter
 Enter
mpi
impi
/share/apps/intel/ps_xe/2017_update-1/impi/2017.1.132
no

Module

#%Module1.0#####################################################################
 ##
 ## module load 2016-r1_intel_mkl_impi-2017_update-1
 ##
 ## /share/apps/modules/gamess/2016-r1_intel_mkl_impi-2017_update-1
 ##
 ## Written by Mateo Gomez-Zuluaga
 ##

 proc ModulesHelp { } {
     puts stderr "\tgamess/2016-r1_intel_mkl_impi-2017_update-1 - sets the Environment for GAMESS 2016-R1 in \
     \n\tthe shared directory /share/apps/gamess/2016-r1/intel_impi_mkl/2017_update-1\n"
 }

 module-whatis "\n\n\tSets the environment for GAMESS 2016-R1 \
               \n\tbuilded with Intel Parallel Studio XE Cluster Edition \n"

 # for Tcl script use only
 set       topdir     /share/apps/gamess/2016-r1/intel_impi_mkl/2017_update-1
 set       version    2016-r1
 set       sys        x86_64-redhat-linux

 conflict gamess

 module load intel/2017_update-1
 module load mkl/2017_update-1
 module load impi/2017_update-1

 prepend-path    PATH                        $topdir

Use mode

#!/bin/sh
#SBATCH --partition=bigmem
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=2
#SBATCH --time=20:00
#SBATCH --job-name=gamess
#SBATCH -o result_%N_%j.out
#SBATCH -e result_%N_%j.err

# Don't share environment variables
export SBATCH_EXPORT=NONE
export OMP_NUM_THREADS=1

module load intel/2017_update-1 impi/2017_update-1 mkl/2017_update-1

# Execution line
rungms c2h6O2 00 $SLURM_NTASKS $SLURM_NTASKS_PER_NODE

Author

  • Mateo Gómez Zuluaga