Access to the Schrodinger Suite on Minerva is by way of the module system:
module load schrodinger
The current default version is 2019-1. To see all available versions on Minerva:
module avail schrodinger
In order to use the graphics interface add an -X flag to your normal ssh connection to establish X-forwarding:
ssh -X <userid>@minerva.hpc.mssm.edu
To submit a job to a queue on Minerva, you must have a host file ‘schrodinger.hosts‘ in “~/.schrodinger” directory or the job’s working directory. This host file has to be configured properly with specific requirements about your job including the allocation account, walltime, and others. So, it’s supposed to be user-specific.
You may use the following example host file with required modification for your jobs. See the Installation Guide for details.
Name: localhost # # Set "tmpdir" to a temporary directory in your work/scratch folder. # e.g. /sc/orga/work/your_user_ID/.tmp_schrodinger # tmpdir: /sc/orga/work/choh07/.tmp_schrodinger Name: mothra_serial_premium_30min Host: interactive1 Processors: 2500 Queue: LSF Qargs: -q premium -P acc_XXX -m mothra -W 30 schrodinger: /hpc/packages/minerva-common/schrodinger/2018-4 Name: mothra_parallel_alloc_1hr Host: interactive1 Processors: 1500 Queue: LSF Qargs: -q alloc -P acc_XXX -m mothra -n %NPROC% -R\"span[ptile=12]\" -W 1:00 schrodinger: /hpc/packages/minerva-common/schrodinger/2018-4 Name: mothra_gpu_alloc_1hr Host: interactive1 processors: 2500 Queue: LSF Qargs: -q alloc -P acc_XXX -m mothra -R gpu -n %NPROC% -R\"span[ptile=24]\" -W 1:00 schrodinger: /hpc/packages/minerva-common/schrodinger/2018-4 gpgpu: 0, Tesla K20Xm gpgpu: 1, Tesla K20Xm Name: manda_parallel_alloc_1hr Host: interactive1 Processors: 7680 Queue: LSF Qargs: -q alloc -P acc_XXX -m manda -n %NPROC% -R\"span[ptile=32]\" -x -W 1:00 schrodinger: /hpc/packages/minerva-common/schrodinger/2018-4 Name: bode_parallel_alloc_2hr Host: interactive1 Processors: 2484 Queue: LSF Qargs: -q alloc -P acc_XXX -m bode -n %NPROC% -R\"span[ptile=12]\" -W 2:00 schrodinger: /hpc/packages/minerva-common/schrodinger/2018-4
If you want to run jobs on your local machine you may install the Schrodinger Suite locally. Download the suite compatible with your machine from the Schrodinger web site: http://www.schrodinger.com/downloadcenter/
You may need to create an account to download the suite.
Please note that job submission to the queueing system of Minerva remotely from the locally installed Schrodinger Suite on your machine is not feasible due to requirement of two-factor authentication.
To set up access to the license server from your local workstation the environment variable “SCHROD_LICENSE_FILE” has to be set to “license.hpc.mssm.edu”:
Linux
(bash) export SCHROD_LICENSE_FILE=43723@license.hpc.mssm.edu
(csh) setenv SCHROD_LICENSE_FILE 43723@license.hpc.mssm.edu
Mac/Windows
Create or update the file:
“/Library/Application Support/Schrodinger/license.txt” (Mac)
“C:\Program Files\Schrodinger2018-4\license.txt” (Windows)
to include the following two lines:
SERVER license.hpc.mssm.edu ANY 43723
USE_SERVER
