Différences
Ci-dessous, les différences entre deux révisions de la page.
| Les deux révisions précédentesRévision précédenteProchaine révision | Révision précédente | ||
| documentation:tools:software:vasp [2014/04/02 08:51] – [Script de soumission (example)] ltaulell | documentation:tools:software:vasp [2025/05/07 13:02] (Version actuelle) – supprimée ltaulell | ||
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| - | ====== VASP ====== | ||
| - | <WRAP round important> | ||
| - | |||
| - | ^ Version | ||
| - | | 4.6.36 | ||
| - | | 5.3.3 | gcc 4.6 | Infiniband | ||
| - | |||
| - | {{INLINETOC}} | ||
| - | |||
| - | ====== Script de soumission (example) ====== | ||
| - | |||
| - | * Pour les files d' | ||
| - | |||
| - | <code bash> | ||
| - | #!/bin/bash | ||
| - | ### shell du job: | ||
| - | #$ -S /bin/bash | ||
| - | ### nom du job: | ||
| - | #$ -N BN_opt | ||
| - | ### files d' | ||
| - | #$ -q E5-2670deb64A, | ||
| - | ### parallel environnement & nslots | ||
| - | #$ -pe mpi16_debian 16 | ||
| - | ### charge l' | ||
| - | #$ -cwd | ||
| - | ### exporte les variables d' | ||
| - | #$ -V | ||
| - | |||
| - | HOMEDIR=$SGE_O_WORKDIR | ||
| - | |||
| - | ### mettre l'env au propre | ||
| - | source / | ||
| - | source / | ||
| - | source / | ||
| - | |||
| - | SCRATCHDIR=`echo $HOMEDIR | awk -F "/" | ||
| - | |||
| - | ### serveurs ayant acces au scratch commun : e5-2670comp[1-4], | ||
| - | SCRATCHSERV=" | ||
| - | |||
| - | echo " | ||
| - | |||
| - | VASPDIR="/ | ||
| - | VASPEXEC=VASP533_STDreopt1_EQX | ||
| - | LOGIN=< | ||
| - | PREFIX=/ | ||
| - | MPIRUN=$PREFIX/ | ||
| - | HOSTFILE=$TMPDIR/ | ||
| - | |||
| - | ### hostfile SGE si repartition sur plusieurs noeuds | ||
| - | /bin/cat $HOSTFILE >> $HOMEDIR/ | ||
| - | /bin/rm -f $HOMEDIR/ | ||
| - | Master=" | ||
| - | /bin/echo $Master >> $HOMEDIR/ | ||
| - | |||
| - | ### creation du repertoire de travail dans le /scratch | ||
| - | ssh ${LOGIN}@${SCRATCHSERV} << EOF | ||
| - | if [[ ! -d " | ||
| - | then | ||
| - | /bin/mkdir -p ${SCRATCHDIR} | ||
| - | fi | ||
| - | EOF | ||
| - | |||
| - | ### avant les copies | ||
| - | cd $HOMEDIR | ||
| - | |||
| - | ### copie des fichiers sources dans le /scratch | ||
| - | SOURCES=" | ||
| - | for FICHIER in $SOURCES | ||
| - | do | ||
| - | scp ${HOMEDIR}/ | ||
| - | done | ||
| - | |||
| - | ### nettoyage d' | ||
| - | BADSOURCES=" | ||
| - | for FICHIER in $BADSOURCES | ||
| - | do | ||
| - | ssh ${LOGIN}@${SCRATCHSERV} "/ | ||
| - | done | ||
| - | |||
| - | ### run | ||
| - | cd ${SCRATCHDIR} | ||
| - | $MPIRUN -prefix $PREFIX -mca btl sm, | ||
| - | |||
| - | ### recuperation des resultats a la fin du calcul | ||
| - | RESULTS=" | ||
| - | for FICHIER in $RESULTS | ||
| - | do | ||
| - | scp ${LOGIN}@${SCRATCHSERV}: | ||
| - | done | ||
| - | |||
| - | ### | ||
| - | </ | ||
| - | |||
| - | ====== Doc admin-sys PSMN ====== | ||
| - | |||
| - | < | ||
| - | mpirun: error while loading shared libraries: libimf.so: cannot open shared object file: No such file or directory | ||
| - | </ | ||
| - | |||
| - | < | ||
| - | orted: error while loading shared libraries: libirng.so: cannot open shared object file: No such file or directory | ||
| - | </ | ||
| - | |||
| - | |||
| - | Vérifier le '' | ||