[gmx-users] inconsistent energies CPU vs GPU

[zhaowh at mail.ustc.edu.cn]

Dear gmx-users:
   I got the waterbox simulation.It contains 895 water molecules.the used force-field is amber03.
with the same topol.tpr file,
Simulation on CPU ,the 0-step potential Energy = -20846.187500 KJ/mol,
   Simulation on GPU ,the 0-step potential Energy = -24478.279297 KJ/mol.
why these are so different?


The input mdp file is:
constraints = all-bonds integrator = md-vv dt = 0.002 ; ps ! nsteps = 0 nstlist = 10 ns_type = grid rlist = 1.0 coulombtype = Reaction-Field-zero vdwtype = shift rcoulomb = 0.9 rvdw = 0.9 pbc = xyz epsilon_rf = 0 comm_mode = linear nstxout = 0 nstfout = 0 nstvout = 0 nstxtcout = 0 nstlog = 1 nstcalcenergy = -1 nstenergy = 1 energygrps = SOL tcoupl = berendsen tc-grps = system tau-t = 0.1 ref-t = 300


Yours sincerely,
Wenhui 


--
Wen-Hui Zhao
Hefei National Laboratory for Physical Sciences at the Microscale,
University of Science and Technology of China,
Hefei, Anhui 230026, China
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20110123/d2bedac9/attachment.html>