- Installation date: 13/03/2017
- URL: http://www.msg.ameslab.gov/GAMESS/
- Apolo version: Apolo II
- License: ACADEMIC LICENSE
Table of Contents
- Intel Parallel Studio XE Cluster Edition 2017 (Update 1)
- Intel Fortran and C compilers
- Intel MKL
- Intel MPI
- First download the tar from the main page, then:
$ tar -zxvf gamess-current.tar.gz
$ cd gamess/
- Gamess configuration
$ ./config
- 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
#%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
#!/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
- https://software.intel.com/en-us/articles/building-gamess-with-intel-compilers-intel-mkl-and-intel-mpi-on-linux
- https://linuxcluster.wordpress.com/2010/05/18/building-the-gamess-with-intel%C2%AE-compilers-intel%C2%AE-mkl-and-openmpi-on-linux/
- https://www.webmo.net/support/gamess_linux.html
- http://myweb.liu.edu/~nmatsuna/gamess/tests
- Mateo Gómez Zuluaga