Can we run mcsqs using more than one cpu ?

Alloy Theoretic Automated Toolkit (ATAT)
1

Dears,

  Recently I am trying to find SQS for solid solution phase, one question is about whether we can use more than one cpu to run mcsqs (to submit in the supercomputer) ? More specifically,

  1. is it necessary to use more than one cpu ? would it speed up the process of finding the "perfect match" structure ?
    2. I have tried, for example, 12 cpus to run one mcsqs command, it does give one perfect SQS (since I restrict the sqscell.out file), but in the mcsqs.log file, there are more than one line containing "Objective function = Perfect Match". So I wonder if it’s still going right, since the script should stop if one perfect match SQS is found ?

    Thanks a lot !
    Simkaka

2

I am not talking about parallel program, only discuss one mcsqs command condition.

3

Each mcsqs command runs independently (make sure you specify a -ip=number with a different number for each instance).
If one mcsqs instance finds a "perfect match", the others will continue (unless you have a batch script setup where one existing command causes the whole script to exit).