2019.1 equilibration issue? (Intel 2018u3)
While testing our GROMACS installation, I used an input file from one of our users. It works well on GROMACS 2018.3, but not on GROMACS 2019.1.
In both cases, I used the same compiler (Intel 2018u3), same configuration settings to compile GROMACS, same hardware and same parameters to mdrun.
In attachment, I add input files (0519-2018.tpr is for 2018.1, 0519.tpr is for 2019.1) and logfiles from the 2019.1 run.
Should I change something to the configuration settings to get it working? Thanks!
FYI: The same input file does work on the user's workstation (single node) using GCC 7.3 and NVIDIA's v10 toolbox.
#3 Updated by Stefan Becuwe 4 months ago
Just an update: it's exactly the same problem with GROMACS 2019.2, compiled as described above with Intel 2018u3.
Do you have any suggestions to get this computation working in GROMACS 2019.x? Thanks!
#7 Updated by Stefan Becuwe 4 months ago
- File 0519-updategroups-1node.log 0519-updategroups-1node.log added
- File 0519-updategroups-4nodes.log 0519-updategroups-4nodes.log added
- File 0519-updategroups-4nodes.e184543 0519-updategroups-4nodes.e184543 added
I add the logfiles from the runs with GMX_NO_UPDATEGROUPS on 1 node and 4 nodes (the same number of nodes as the successful GROMACS 2018 run).
The run on 1 node finishes, the run on 4 nodes crashes.