[gmx-users] difference in energy when using -nb cpu
Rafael I. Silverman y de la Vega
rsilverm at ucsc.edu
Tue Apr 1 01:05:49 CEST 2014
Hi all,
I am running a nvt position restrained equilibration step on a protein,
with the native GPU accelerated run, I get
Potential Energy = -5.4152162e+05
Maximum force = 2.4561725e+02 on atom 2350
Norm of force = 5.0402722e+00
but same .tpr file I get with -nb cpu
Potential Energy = -5.4509656e+05
Maximum force = 1.5848671e+02 on atom 2350
Norm of force = 3.1396613e+00
Does this indicate I have bad combination of parameters?
Thanks
More information about the gromacs.org_gmx-users
mailing list