free energy with perturbed charges is not correct with PME GPU mixed mode
The nbnxm-free-energy and nbnxm-free-energy-vv tests fail with mixed mode PME offload (-pme gpu -pmefft cpu
). This has been reproduced with master, 2021 release, as far back as the original change that introduced the FEP PME GPU (!15 (merged) using f19e4c64).
comparing energy file /nethome/pszilard-projects/gromacs/_rtest_/regressiontests-master_gpu37/complex/nbnxn-free-energy/reference_s.edr and ener.edr
There are 43 terms in the energy files
There are 8 terms to compare in the energy files
Coul. recip. step 0: 175.572, step 0: 184.227
Coul. recip. step 4: 180.383, step 4: 186.665
Coul. recip. step 8: 185.225, step 8: 189.669
Coul. recip. step 12: 189.819, step 12: 192.743
Coul. recip. step 16: 193.965, step 16: 195.469