ATLAS

Informacje ogólne

Do ustawiania środowiska uruchomieniowego oprogramowania na klastrze Zeus służy narzędzie Modules.

Wersja 3.8.4

Zmienne środowiskowe ustawiamy ładując moduł gaussian/g03.E.01

 module add gaussian/g03.E.01

Program uruchamiamy poleceniem g03

Przykładowy skrypt

Wersja szeregowa

  #!/bin/env bash
  # memory requested
  #PBS -l mem=2gb
  # no of cpus requested (ppn = procesors/cores per node)
  #PBS -l nodes=1:ppn=12
  #name of queue      
  #PBS -q l_infinite
  # name of job in PBS
  #PBS -N computation_mame
  
  # prepare enviroment for the Gaussian ver. 03 rev. E.01 using Modules package
  module add gaussian/g03.E.01
  
  # check whether distributted lustre scratch space is available for temporary files
  if [ -d /mnt/lustre/scratch/people/$USER/ ]; then
    export TMPDIR=/mnt/lustre/scratch/people/$USER/${PBS_JOBID%%.*}
  fi
  
  export GAUSS_SCRDIR=$TMPDIR   # def. scratch dir
  
  mkdir -p $GAUSS_SCRDIR    # create scratch dir if necessary
  
  cd $PBS_O_WORKDIR # switch to dir from with pbs job was submitted 
  g03 job.g03.com #run the Gaussian Job
  
  rm -rf $GAUSS_SCRDIR    #cleaning scratch dir

 tutaj skrypt

Wersja równoległa

 #!/bin/env bash
 # memory requested
 #PBS -l mem=2gb
 # no of cpus requested (ppn = procesors/cores per node)
 #PBS -l nodes=1:ppn=12
 #name of queue      
 #PBS -q l_infinite
 # name of job in PBS
 #PBS -N computation_mame
 
 # prepare enviroment for the Gaussian ver. 03 rev. E.01 using Modules package
 module add gaussian/g03.E.01
 
 # check whether distributted lustre scratch space is available for temporary files
 if [ -d /mnt/lustre/scratch/people/$USER/ ]; then
   export TMPDIR=/mnt/lustre/scratch/people/$USER/${PBS_JOBID%%.*}
 fi
 
 export GAUSS_SCRDIR=$TMPDIR   # def. scratch dir
 
 mkdir -p $GAUSS_SCRDIR    # create scratch dir if necessary
 
 cd $PBS_O_WORKDIR # switch to dir from with pbs job was submitted 
 g03 job.g03.com #run the Gaussian Job
 
 rm -rf $GAUSS_SCRDIR    #cleaning scratch dir