Lost particles while sorting Gromacs 2016.4 - Redmine #2330
Archive from user: Soumadwip Ghosh
Software Inconsistency Error:
Lost particles while sorting (6 out of 8)
Happens during NPT equilibration on 16 processors of standard GPUs. Affected version is 2016.4. The job however runs on an older gromacs 5.1.0 (double precision)without any hitches. Another thing to note is that after the NPT step (run with 5.1.0) is over if one creates a new run.tpr file for the production run using the 2016.4 version it runs fine. The production simulation runs fine on the native gromacs 5.1.0 version as well. It seems like the NPT step is getting screwed up in 2016.4. The system consists of a membrane protein in detergent micelle having a total number of atoms ~ 88747.
(from redmine: issue id 2330, created on 2017-12-05 by gmxdefault, closed on 2017-12-09)
- Revision 011eec72 by Berk Hess on 2017-12-11T05:41:41Z:
Add grompp note for PR pcouple + position restraints Refs #2330 Change-Id: I299e39247d69214d9b54c47874d522ac7b00a30e