energygrps issue with cuda runs - Redmine #1293
Archive from user: Dimitris Dellis
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.
mdp:
energygrps=A B
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.
(from redmine: issue id 1293, created on 2013-06-27 by gmxdefault, closed on 2014-05-22)
- Relations:
- relates #1822 (closed)
- duplicates #1727 (closed)