----- Original Message ----- From: Elio Cino <ec...@uwo.ca> Date: Wednesday, August 11, 2010 4:33 Subject: [gmx-users] gromacs-4.5-beta2 implicit solvent lincs errors To: gmx-users@gromacs.org
> Hello. I have tested GBSA in 4.5 beta2 on 3 different machines: OSX 10.6 w/ > core2duo, Centos5.5 w/ dual socket quad core Xenon, and another Linux machine > (unsure of OS) w/ quad socket hexacore AMD Istambul. I tested the same tpr on > all machines and only the core2duo runs the job successfully. The other > machines give lincs errors and segmentation fault during position restrain > dynamics. Normal runs (with solvent) seem fine on all machines. I am unsure > if there is a known issue with implicit solvent on certain machines so I > though I would post this for testing purposes. Also, I tested the latest git > with the same results. Just as with explicit solvent MD, if the starting configuration is a bit unhappy, then you can run into integration problems, and these will vary with things like the architecture and compiler version. Try a gentler EM-equilibration regime. Mark
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