Multisim Checkpoint Files

.cpt

The multisim job periodically writes out a checkpoint file, which records the current state of the workflow. The checkpoint file is named jobname-multisim_checkpoint and is copied back to the job launch directory when the main job stops. If a job fails early, a checkpoint file named jobname-multisim_checkpoint_i is created, where i is the number of the stage the job failed at. These files are functionally identical when used for restarting, but the _i checkpoint file can only restart from stages up to i. For information on using these checkpoint files to restart a multisim job, see Restarting multisim Jobs.

Probing a Checkpoint File

To obtain information on the contents of a multisim_checkpoint file, you can use the multisim command with the -probe option:

$SCHRODINGER/utilities/multisim -probe myjob-multisim_checkpoint

This command summarizes the contents of the checkpoint file without submitting a job to continue the calculation. For a regular molecular dynamics calculation:

Probing checkpoint file: jobname-multisim_checkpoint
        multisim version: X.X.X.XX
         mmshare version: X.Y
                 Jobname: jobname
       Previous jobnames: ['jobname']
                Username: user
         Main job host: host
             Subjob host: host
         CPUs per subjob: "1"
     Original start time: Mon Jan  1 10:00:00 20XX
         Checkpoint time: Mon Jan  1 10:00:00 20XX
           Main job ID: host-0-4bdc2939
    Structure input file: jobname.cms
     Original *.msj file: jobname.msj
  
 Stages:
    Stage 1 completed.
    Stage 2 completed.
    Stage 3 completed.
    Stage 4 completed.
    Stage 5 was skipped.
    Stage 6 completed.
    Stage 7 completed.
    Stage 8 not run.
  
 Current version of multisim is X.X.X.XX
 This checkpoint file can be restarted with the current version of multisim.

indicates that seven out of eight stages have been successfully completed. This multisim job can be restarted from the beginning of stage 8, if the stage 7 data is provided to the multisim command with the -d jobname_7-out.tgz option.

Note the multisim version: checkpoint files generated by older versions of multisim might not be compatible with the current version.