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cmast (Computational MAterials Science and Technology) codes

Executing / running on CRESCO (ENEA-Grid) platform


In this page you can find the executables paths for CPMD, CP2K, Q_Expresso, Gromacs and Pcgamess codes, on ENEA AFS cell; moreover we give you the launching and submission syntax for each code. Please, read the following documentation for running MPI application on CRESCO cluster, using LSF framework: Batch Jobs / LSF.
This is not a tutorial about using codes like CPMD or Gromacs, for that, you may find documentations and tutorials on the official web sites.


Summary:

  1. CPMD
  2. cp2k
  3. Q-Expresso
  4. Gromacs
  5. Pcgamess

1. CPMD

Brief description of CPMD code [ link ]
Official web site [ link ]

Tab. 1
executable path: exe=/afs/enea.it/por/user/raia/public/cmast_codes/cpmd/cpmd.x
compiled with: ifort (intel F90 compiler)
MPI library: openmpi_intel
others libraries: BLAS: MKL Intel
OpenMP: yes
launching string: $exe input.inp > output.out
LSF submission: bsub <bsub_options> -o out.%J openmpi_wrapper.sh $exe input.inp

[sommario]

2. cp2k

Brief description of cp2k code [ link ]
Official web site [ link ]

Tab. 2
executable path: exe=/afs/enea.it/por/user/raia/public/cmast_codes/cp2k/cp2k.popt
compiled with: ifort (intel F90 compiler)
MPI library: openmpi_intel
others libraries: BLAS, scaLAPACK, BLACS: MKL Intel
FFT: FFTW2
OpenMP: yes
launching string: $exe input.inp > output.out
LSF submission: bsub <bsub_options> -o out.%J openmpi_wrapper.sh $exe input.inp

[sommario]

3. Quantum Expresso

Brief description of quantum expresso code [ link ]
Official web site [ link ]

Tab. 3
executable path:
compiled with:
MPI library:
others libraries:
launching string:
LSF submission:

[sommario]

4. Gromacs

Brief description of gromacs code [ link ]
Official web site [ link ]

Tab. 4
executable path: grompp_exe=/afs/enea.it/por/user/raia/public/cmast_codes/gromacs/bin/grompp_d
mdrun_exe=/afs/enea.it/por/user/raia/public/cmast_codes/gromacs/bin/mdrun_mpi
compiled with: gcc
MPI library: openmpi_gcc
others libraries: FFT: default
launching string: 1- preprocess all the input files with the GROMACS preprocessor grompp.
grompp preprocesses the topology file (.top), the structure file (.gro) and a
parameter file (.mdp) resulting in a binary topology file (.tpr):
$grompp_exe <grompp_options>
2- Run the dynamics:
$mdrun_exe <".tpr file"> <mdrun_options> -np <N_processors>
LSF submission: bsub -np <N_processors> <bsub_options> -o out.%J openmpi_wrapper.sh $mdrun_exe <".tpr file"> <mdrun_options> -np <N_processors>*


(*) The option "-np" of bsub must specify the same number of
processors with which you intend to run mdrun.

[sommario]

5. Pcgamess

Brief description of pcgamess code [ link ]
Official web site [ link ]

Tab. 5
executable path:
compiled with:
MPI library:
others libraries:
launching string:
LSF submission:

[sommario]

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last update: 2009-09-01|e-mail: Salvatore Raia