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-- Ray Luo, Ph.D. Professor of Structural Biology/Biochemistry/Biophysics, Chemical and Materials Physics, Chemical and Biomolecular Engineering, Biomedical Engineering, and Materials Science and Engineering Department of Molecular Biology and Biochemistry University of California, Irvine, CA 92697-3900 ---------- Forwarded message --------- From: Edward King <eking2.uci.edu> Date: Tue, Oct 20, 2020 at 4:13 AM Subject: Re: Any similar problem in your mbar output files? To: Ray Luo <rluo.uci.edu> AMBER18 pmemd.MPI has mismatching energies, attached are screenshots. The files are in /home/edward/mbar_cpu Best, Edward On Tue, Oct 20, 2020 at 10:37 AM David A Case <david.case.rutgers.edu> wrote: > > On Tue, Oct 20, 2020, Ray Luo wrote: > > > >My student did a thorough analysis and found RMSE is 0 kcal/mol if you > >look at the right places. > > Ray and Edward: thanks. But it looks(?) like you were testing pmemd.cuda, > whereas it now appears that the problem may be seen only on the CPU > version, pmemd.MPI. Any chance you could run at least one calculation > using pmemd.MPI? > > Check out https://gitlab.ambermd.org/amber/amber/-/issues/162. Probably > easiest to post any results you find there. > > ....regards...dac > > > _______________________________________________ > AMBER-Developers mailing list > AMBER-Developers.ambermd.org > http://lists.ambermd.org/mailman/listinfo/amber-developers _______________________________________________ AMBER-Developers mailing list AMBER-Developers.ambermd.org http://lists.ambermd.org/mailman/listinfo/amber-developersReceived on Wed Oct 21 2020 - 11:30:02 PDT