Hi Emanuel,
What kind of compounds are you simulating?**** > > ~1800 atom protein > What size of box are you using? > Not sure of specifics, since the tpr file was provided by a collaborator, but it appears to be ~ 7nm in each dimension > **** > > Do you run on multiple thread when you run it on your iMac? > No. Compiled with --disable-threads > **** > > How many CPU’s are you using on the cluster? > 1. Compiled with --disable-threads I'm not so much interested in diagnosing what caused the LINCS failure as I've spent a lot of time trying that already. I'm more concerned about what is the difference between the two environments that leads to such a failure. That one produces a stable simulation and one so stubbornly refuses to work implies a pretty significant difference. What can I change to try to identify the cause of this discrepancy? Thanks, Luke
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