# Schrodinger hosts file # # The hosts file consists of a series of entries describing each # 'host' (machine) on which jobs can be run. # # A 'name' line marks the beginning of each machine's entry. # (So, the first non-comment line in this file must be a 'name' line.) # # A host entry is a list of the settings to use when submitting a job to # a particular host or batch queue. Each setting consists of a keyword # (ending with a ':') and its value. # # The most important keywords are: # # name: the name of the host entry. It will be used in Maestro # and on the command line to select this entry when # submitting a job. # # For entries that are used to submit jobs to a batch queue, # the name should describe the batch queue; for entries # used to submit jobs directly to another machine (e.g., # 'erwin.schrodinger.com'), the entry name should be the # host name (e.g., 'erwin'). When the entry name is NOT a # valid host name, a host: setting must be used to specify # the actual host name. # # host: the actual hostname, e.g, 'erwin.schrodinger.com'. # This is only necessary if different from the entry name. # It is required for batch queue entries. # # schrodinger: the Schrodinger software installation directory to use # to run the job. You may list more than one schrodinger # directory if you have multiple installations. # By default, the most recent version of the software # among all listed directories will be used. # # tmpdir: a directory under which individual users' scratch # directories are created, e.g., if tmpdir is '/scratch', # then kim's temp directory will be '/scratch/kim'. # # processors: the number of processors available for parallel jobs # # # Hash marks (#) start comment lines. Blank lines are ignored. # # If you need create a personalized version, copy this file to your # ~/.schrodinger directory or to the job directory and modify that copy. # ####################################################################### # Note: The 'localhost' entry is special. It is used for jobs that # are run without specifying a host. Also, settings made in the # 'localhost' entry are implicitly included in every other host # entry as well, so common settings (like 'schrodinger:') should # be made there. ####################################################################### # name: localhost tmpdir: /scratch env: LM_LICENSE_FILE=%LICENSE_SERVER% env: SCHRODINGER_THIRDPARTY=/opt/bwgrid/chem/schrodinger/%SCHROD_VERSION%/thirdparty ################## ##### bwGRiD ##### ################## # name: bwgrid-single-node-walltime-3d host: u-003-scfe03.uni-tuebingen.de user: %USER_BWGRID% queue: MOAB Qargs: -l nodes=1:ppn=%NPROC% -l walltime=00:71:59:00 processors: 1152 tmpdir: /tmp schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% name: bwgrid-single-node-walltime-30d host: u-003-scfe03.uni-tuebingen.de user: %USER_BWGRID% queue: MOAB Qargs: -l nodes=1:ppn=%NPROC% -l walltime=00:744:00:00 processors: 1152 tmpdir: /tmp schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% # name: bwgrid-docking-node-walltime-3d host: u-003-scfe03.uni-tuebingen.de user: %USER_BWGRID% queue: MOAB Qargs: -l nodes=1:ppn=1 -l walltime=00:71:59:00 processors: 1152 tmpdir: /tmp schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% # name: bwgrid-docking-node-walltime-30d host: u-003-scfe03.uni-tuebingen.de user: %USER_BWGRID% queue: MOAB Qargs: -l nodes=1:ppn=1 -l walltime=00:744:00:00 processors: 1152 tmpdir: /tmp schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% # name: bwgrid-multi-node-walltime-3d host: u-003-scfe03.uni-tuebingen.de user: %USER_BWGRID% queue: MOAB Qargs: -l nodes=%NPROC/8%:ppn=8 -l walltime=00:71:59:00 processors: 128 tmpdir: /tmp schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% # name: bwgrid-multi-node-walltime-30d host: u-003-scfe03.uni-tuebingen.de user: %USER_BWGRID% queue: MOAB Qargs: -l nodes=%NPROC/8%:ppn=8 -l walltime=00:744:00:00 processors: 128 tmpdir: /tmp schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% ################# ##### bwUni ##### ################# name: bwuni-develop-max-30min host: uc1-login1.scc.kit.edu user: %USER_BWUNI% queue: MOAB Qargs: -q develop -l nodes=1:ppn=%NPROC% -l walltime=00:00:30:00 processors: 16 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% # name: bwuni-multinode-max-2days host: uc1-login1.scc.kit.edu user: %USER_BWUNI% queue: MOAB Qargs: -q multinode -l nodes=2:ppn=%NPROC% -l walltime=02:00:00:00 processors: 16 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% # name: bwuni-singlenode-max-3days host: uc1-login1.scc.kit.edu user: %USER_BWUNI% queue: MOAB Qargs: -q singlenode -l nodes=1:ppn=%NPROC% -l walltime=03:00:00:00 processors: 16 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% # name: bwuni-verylong-max-6days host: uc1-login1.scc.kit.edu user: %USER_BWUNI% queue: MOAB Qargs: -q verylong -l nodes=1:ppn=%NPROC% -l walltime=06:00:00:00 processors: 16 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% # name: bwuni-fat-max-1day host: uc1-login1.scc.kit.edu user: %USER_BWUNI% queue: MOAB Qargs: -q fat -l nodes=1:ppn=%NPROC% -l walltime=01:00:00:00 processors: 32 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% ################## ##### Justus ##### ################## name: justus-quick-max-5min host: justus.uni-ulm.de user: %USER_JUSTUS% queue: MOAB Qargs: -q quick -l nodes=%NPROC/16%:ppn=16,walltime=00:05:00 processors: 32 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% name: justus-short-max-2days host: justus.uni-ulm.de user: %USER_JUSTUS% queue: MOAB Qargs: -q short -l nodes=%NPROC/16%:ppn=16,walltime=48:00:00 processors: 1024 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% name: justus-normal-max-7days host: justus.uni-ulm.de user: %USER_JUSTUS% queue: MOAB Qargs: -q normal -l nodes=%NPROC/16%:ppn=16,walltime=168:00:00 processors: 256 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% name: justus-long-max-14days host: justus.uni-ulm.de user: %USER_JUSTUS% queue: MOAB Qargs: -q long -l nodes=%NPROC/16%:ppn=16,walltime=336:00:00 processors: 64 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% name: justus-docking-max-7days host: justus.uni-ulm.de user: %USER_JUSTUS% queue: MOAB Qargs: -l nodes=1:ppn=1,walltime=168:00:00 processors: 256 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% name: justus-docking-max-2days host: justus.uni-ulm.de user: %USER_JUSTUS% queue: MOAB Qargs: -l nodes=1:ppn=1,walltime=2:00:00:00 processors: 256 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION% name: justus-docking-max-5min host: justus.uni-ulm.de user: %USER_JUSTUS% queue: MOAB Qargs: -l nodes=1:ppn=1,walltime=00:15:00 processors: 256 schrodinger: /opt/bwhpc/common/chem/schrodinger/%SCHROD_VERSION%