energygrps issue with cuda runs
Affected version - extra info:
If I ask for energygrps=More_than_one_component with 2+ components systems using cuda, all energies are added in the first specified component.
All the rest are reported as zeroes. Swaping order in energygrps swaps energies. The total potential is correct.
log and edr :
Epot Coul-SR LJ-SR Coul-14 LJ-14 A-A Sumofall Sumofall Sumofall sumofall A-B 0 0 0 0 B-B 0 0 0 0
Using cpu only everything is reported correctly.
Can be verified with any 2+ components system with cuda.
Assignee deleted ( ) Dimitris Dellis
I suspect this is a feature. Was there no message (.log, stdout) that reporting of a group-wise energy decomposition would not occur?
Yes, there is a note early in log.
Probably a note above/below the printed decomposition near the end of log is a good idea for end users. Ticket may close.
Status changed from New to Closed
Has duplicate added Bug #1727: g_energy computes zero energy values with GPU
Related to added Bug #1822: mdrun writes broken energy group values to .edr file
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