POLY

• Installation date: 19/09/2016
• URL: http://www.ccp5.ac.uk/DL_POLY_CLASSIC/
• Apolo version: Apolo I
• License: BSD licence

Table of Contents

• POLY
  • Dependencies
  • Installation
  • Module
  • Use mode
  • Usage mode
  • References
  • Author

Dependencies

• GNU GCC - gcc, gfortran >= 4.8.4
• MPI - openMPI (mpif90) >= 1.6.5

Installation

1. First download the tar from the main page from https://gitlab.com/DL_POLY_Classic/dl_poly, then:

   $ cd /home/mgomezzul/apps/dl_poly_classic/dl_class
   $ wget https://gitlab.com/DL_POLY_Classic/dl_poly/-/archive/RELEASE-1-10/dl_poly-RELEASE-1-10.tar.gz
   $ tar -zxvf dl_poly-RELEASE-1-10.tar.gz
   

2. configure the makefile

   $ cd dl_class
   $ cp build/MakePAR
   $ cd source
   $ module load openmpi/1.6.5_gcc-4.8.4
   $ make gfortran
   

   Note

   This process was made with version 1.9, but these resources were removed so URLs refers to version 1.10, somethings could change in that version

Module

#%Module1.0#####################################################################
##
## modules dl_class/1.9_openmpi-1.6.5_gcc-4.8.4
##
## /share/apps/modules/dl_class/1.9_openmpi-1.6.5_gcc-4.8.4
## Written by Mateo Gomez-Zuluaga
##

proc ModulesHelp { } {
    puts stderr "\tdl_classic/1.9_openmpi-1.6.5_gcc-4.8.4 - sets the
    \n\tEnvironment for DL_POLY Classic in the share directory
    \n\t/share/apps/dl_class/1.9/openmpi-1.6.5/gcc-4.8.4\n"
}

module-whatis "\n\n\tSets the environment for using DL_POLY Classic 1.9 \
               \n\tbuilded with openMPI 1.6.5 and GCC 4.8.4 version\n"

# for Tcl script use only
set       topdir     /share/apps/dl_class/1.9/openmpi-1.6.5/gcc-4.8.4
set       version    1.9
set       sys        x86_64-redhat-linux

module load openmpi/1.6.5_gcc-4.8.4

prepend-path    PATH $topdir/bin

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

Usage mode

$ module load dl_class/1.9_openmpi-1.6.5_gcc-4.8.4

References

• Mail from the people of the University of Cartagena
• Manual within the software package

Author

• Mateo Gómez Zuluaga