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Rerun Capability

  • mostafa.razavi
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4 years 9 months ago #616 by mostafa.razavi
Ed,

I attached a bash script (CassandraRerun-chk.sh) that reruns Cassandra simulations based on a xyz dump file by generating .chk files. This method is slow, because for each snapshot the script runs a separate Cassandra simulation.

File Attachment:

File Name: CassandraR...-chk.zip
File Size:2 KB


I also took a stab at writing an internal rerun option for Cassandra and it works fast and accurately so far. I'm attaching the new and modified .f90 files if anyone needs the rerun capability. They just need to copy paste these files in Src directory and recompile.

File Attachment:

File Name: Cassandra_...tion.zip
File Size:45 KB

The rerun command is a subset of Start_Type section of the input file with is similar syntax to read_config option, e.g. "rerun 600 sim.xyz" reruns any snapshot that exists in sim.xyz. Therefore, the run command is ignored when rerun option is on. Also, coord_freq and prop_freq refer to the frequency of sim.xyz snapshots, not steps or sweeps.

Note that I haven't tested rerun option for MC simulations with more than one box, such as GEMC, it probably won't work because number of molecules differ from snapshot to snapshot. However, there must be an easy fix for this problem.
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