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Luke-ebbis / complex-prediction

Complex prediction using combfold
Apache License 2.0
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Dev 12 reproduce colabfold paper results scatter gather #17

Closed Luke-ebbis closed 6 months ago

Luke-ebbis commented 6 months ago

Now we can do paralel processing of structures. When only one AFM model is calculated, the pipeline takes 18 minutes on raven

==========================================================================================
Information on jobsteps (Note: MaxRSS/AveRSS is the maximum/average over all 
tasks of the per-task memory high-water marks; cf. "man sacct"): 
==========================================================================================

JobID            JobName NNodes NTasks  NCPUS       MaxRSS       AveRSS    Elapsed ExitCode
------------- ---------- ------ ------ ------ ------------ ------------ ---------- --------
11155017      CombfoldWo      1            36                             00:18:00      0:0
11155017.0    slurmer.sh      1      1     36    20437.76M    20437.76M   00:17:57      0:0

Maximum memory per node: 21.430542 GB (defined as MaxRSS*Ntasks/NNodes)
CPU utilization: 10.6 %