jdftx
jdftx copied to clipboard
MPI calculation fails on Polaris when split over 2 nodes with fluid (nan Energies)
Complete input and outputs here: test.zip
It seems like there is an issue with the MPI encoding/decoding leading to nan
# Energy components:
A_diel = -nan
Eewald = 3622.1040525149132918
EH = -nan
Eloc = -nan
Enl = -nan
Exc = -nan
Exc_core = 5.2485462687340156
KE = -nan
U = -nan
-------------------------------------
Etot = -nan
TS = 0.3917036407203660
-------------------------------------
F = -nan