cmast (Computational
MAterials Science and Technology) codes
Executing / running on CRESCO
(ENEA-Grid) platform
In this page you can find the
executables paths for
DL_POLY Molecular Simulation Package, on
ENEA AFS cell; moreover we
give you the launching and submission syntax for the 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 code, for
that, you may
find documentation
and
tutorial
on the official web
site [
link].
A license must be obtained from
http://www.stfc.ac.uk/CSE/randd/ccg/software/DL_POLY/25529.aspx.
DL_POLY Molecular Simulation Package
Brief description of DL_POLY code [ link ]
Official web site [ link
]
Tab. 1: Compilation
details
version:
|
DL_POLY 4.03 (manual)
|
serial
executable
path: |
exe=/afs/enea.it/software/dlpoly/bin/DLPOLY_4.03_por1_ser.Z
exe=/afs/enea.it/software/dlpoly/bin/DLPOLY_4.03_cas_ser.Z
exe=/afs/enea.it/software/dlpoly/bin/DLPOLY_4.03_fra_ser.Z
|
parallel
executable
path: |
exe=/afs/enea.it/software/dlpoly/bin/DLPOLY_4.03_por2_par.Z
exe=/afs/enea.it/software/dlpoly/bin/DLPOLY_4.03_cas_par.Z
exe=/afs/enea.it/software/dlpoly/bin/DLPOLY_4.03_fra_par.Z |
| compiled with: |
ifort 11.0 on CRESCO Portici (Sez. 2) and CRESCO Casaccia
ifort 12.0 on CRESCO Frascati
|
| MPI library: |
openmpi_intel-1.2.8 on CRESCO Portici (Sez. 2) and CRESCO
Casaccia
openmpi_intel_qlc-1.4.2 on CRESCO Frascati |
| LSF submission: |
bsub <bsub_options> dlpoly_4.03_xxx
|
Tab2: DL_POLY launchers
for CRESCO clusters
| CRESCO
cluster |
DL_POLY launcher |
MPI library
|
CRESCO
Portici
(Sez.
2)
front end
cresco-fx.portici.enea.it
|
_por |
openmpi_intel-1.2.8 |
CRESCO
Casaccia
front end
crescoc1.casaccia.enea.it
|
_cas |
openmpi_intel-1.2.8 |
CRESCO
Frascati
front end
crescof01.frascati.enea.it
|
_fra |
openmpi_intel_qlc-1.4.2 |
example for submission on the serial executable on CRESCO clusters
bsub -R cresco1 -e err.dat -o file.out -q cresco_serh24 DLPOLY_4.03_por1_ser.Z
bsub -R casaccia -e err.dat -o file.out -q serial DLPOLY_4.03_cas_ser.Z
bsub -R frascati -e err.dat -o file.out -q serial DLPOLY_4.03_fra_ser.Z
example for submission on the parallel executable on CRESCO clusters
example for submission on CRESCO Portici (Sez. 2):
bsub -n 256 -R "type==high_parallel" -e err.dat -o file.out -q
cresco_128h8 _por2 file.in
example for submission on CRESCO Casaccia:
bsub -n 64 -R casaccia -e err.dat -o file.out -q parallel _cas file.in
example for submission on CRESCO Frascati:
bsub -n 128 -R frascati -e err.dat -o file.out -q parallel _fra file.in
others useful bsub options: -W time_in_minute, -R
"same[model]", -R "span[ptile=8]",
-R "select[model==intel_E5345]", -R "select[model==intel_E5530]", -R
"select[model==intel_E5620]",
-R "select[hname==crescoxx1 || hname==crescoxx2]", -R
"select[hname!=crescoxx3]".
In the directory /afs/enea.it/software/dlpoly/example/ are listed same standard test cases (README)
last update:
2012-11-22 | simone giusepponi