{"id":2004,"date":"2022-04-22T16:40:23","date_gmt":"2022-04-22T14:40:23","guid":{"rendered":"http:\/\/calculs.univ-cotedazur.fr\/?page_id=2004"},"modified":"2025-04-25T11:34:26","modified_gmt":"2025-04-25T09:34:26","slug":"amber","status":"publish","type":"page","link":"https:\/\/calculs.univ-cotedazur.fr\/?page_id=2004","title":{"rendered":"Amber"},"content":{"rendered":"\n<h4>MPI<\/h4>\n\n\n\n<pre class=\"wp-block-verse\">#!\/bin\/bash\n#SBATCH --job-name=my_amber_mpi_job\n#SBATCH --output=output.txt\n#SBATCH --ntasks=40\n#SBATCH --time=3-00:00:00\n#SBATCH --account=my_account\n#SBATCH --partition=cpucourt\n \nmodule purge\nmodule load amber\/24\/mpi\nexport DO_PARALLEL=\"mpirun -np $SLURM_NTASKS\"\nMMPBSA.py.MPI -O -i mmpbsa.in -o mmpbsa_T5WT+TMA.csv -sp sys.prmtop -cp complex.prmtop -rp rec.prmtop -l lig.prmtop -y Rep0+1+2+3.nc<\/pre>\n\n\n\n<p><\/p>\n","protected":false},"excerpt":{"rendered":"<p>MPI #!\/bin\/bash #SBATCH &#8211;job-name=my_amber_mpi_job #SBATCH &#8211;output=output.txt #SBATCH &#8211;ntasks=40 #SBATCH &#8211;time=3-00:00:00 #SBATCH &#8211;account=my_account #SBATCH &#8211;partition=cpucourt module purge module load amber\/24\/mpi export DO_PARALLEL=\u00a0\u00bbmpirun -np $SLURM_NTASKS\u00a0\u00bb MMPBSA.py.MPI -O -i mmpbsa.in -o mmpbsa_T5WT+TMA.csv -sp sys.prmtop -cp complex.prmtop -rp rec.prmtop -l lig.prmtop -y Rep0+1+2+3.nc<\/p>\n","protected":false},"author":1,"featured_media":0,"parent":323,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":[],"_links":{"self":[{"href":"https:\/\/calculs.univ-cotedazur.fr\/index.php?rest_route=\/wp\/v2\/pages\/2004"}],"collection":[{"href":"https:\/\/calculs.univ-cotedazur.fr\/index.php?rest_route=\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/calculs.univ-cotedazur.fr\/index.php?rest_route=\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/calculs.univ-cotedazur.fr\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/calculs.univ-cotedazur.fr\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=2004"}],"version-history":[{"count":3,"href":"https:\/\/calculs.univ-cotedazur.fr\/index.php?rest_route=\/wp\/v2\/pages\/2004\/revisions"}],"predecessor-version":[{"id":2999,"href":"https:\/\/calculs.univ-cotedazur.fr\/index.php?rest_route=\/wp\/v2\/pages\/2004\/revisions\/2999"}],"up":[{"embeddable":true,"href":"https:\/\/calculs.univ-cotedazur.fr\/index.php?rest_route=\/wp\/v2\/pages\/323"}],"wp:attachment":[{"href":"https:\/\/calculs.univ-cotedazur.fr\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=2004"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}