Article ID: 718 - Last Modified: June 6, 2011
When I run para_glide it returns this error:
"Error: The input file 'glide_docking.in' does not appear to be a DICE input file."
The input file I am providing is simply the one I took from the output of a Maestro-initiated Glide-XP job. What went wrong?
'para_glide' is our old distributed Glide driver, and it works only with the old-style DICE input files. The error message indicates that you supplied para_glide with a Glide (simplified) input file. You should instead use the new driver $SCHRODINGER/glide.
Simplified keyword-value input files for Glide were introduced in Suite 2008 (Glide 5.0), and are now referred to as Glide input files. These are much easier to read and modify for command-line usage. The simplified input files are run with the new Glide driver, $SCHRODINGER/glide. Unlike the old mechanism, where serial jobs were run with $SCHODINGER/impact, and distributed jobs were run with $SCHRODINGER/para_glide, $SCHRODINGER/glide can run both serial and distributed jobs. It can also run serial jobs on the old-style .inp (DICE) files, but para_glide must be used to run distributed jobs with old input files.
When running a distributed $SCHRODINGER/glide' job the '-NJOBS' option replaces the '-n' from para_glide.
One major advantage of the new driver is that it supports restartability. For example, if you run a 20-subjob job on 4 processors, and you have a power failure after 8 subjobs have finished (and 4 are interrupted), the job can be restarted simply by running it from the command line. The 8 completed subjobs won't be rerun, but the remaining 12 will be. Note that individual subjobs can't be resumed, so it can be useful to run a job with more subjobs than processors used, and make the subjobs fairly small.
Keywords: para_glide, keyword-value input files, DICE input file, Glide
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