Re: [gmx-users] Gromacs on GPU

I should add that while we had runs that completed, all we got were NaN for the coordinates and energies. Personally, I have attributed our inability to execute the GPU code cleanly to our C2050 Teslas [they are double precision]. (As I had the GPUized code working with an earlier card, although

Re: [gmx-users] Gromacs on GPU

Sorry for the delay, but I used gcc version 4.1.2 20080704 to compile our version of "GPU" enabled gromacs. Matt On Sat, Jan 28, 2012 at 11:32 AM, Benjamin Hall wrote: > Justin A. Lemkul wrote: > > > We get junk output with 4.5.4 if the box size is set to zero, for some odd > reason, though in p

Re: [gmx-users] Gromacs on GPU

Sorry to hear that, as I have had the same problem for over four months (OpenMM 3+, Gromacs 4.5.4+, Cuda 4, etc.). No one ever got back to me, and I just abandoned Gromacs for Amber (who's GPU accelerated code base compiles and works). I would be interested to hear if the intervening time, if a p

[gmx-users] Gromacs 4.6?

Hi, I am wondering when Gromacs will support OpenMM 3+ and my GPU architecture (S2050C Teslas)? I have been patiently waiting, and still haven't seen a new version (and yes, I have pulled back a development version from git). Still getting this nonsensical error from OpenMM2 and while OpenMM3 co

[gmx-users] Tesla S2050 issues

Hi all, I have had no issues compiling OpenMM 2.0 and Gromacs 4.5.x (I have tried all flavors between 1 and 4), but once it comes time to execute mdrun I get the following error message: Error: invalid argument launching kernel kReduceForces The OpenMM group has been helpful in giving suggestion

Re: [gmx-users] Re: gmx-users] Mopac7 / Gromacs 4.0.4 Issue

t and I don't know why. > > Anyway, after creating the library, I set LIBS '-lmopac -lf2c -lm', and > configure creates working makefiles. > > Hope this helps. > > Gerrit > > > Message: 3 > Date: Wed, 8 Apr 2009 16:24:34 -0700 > From: Matthew La

[gmx-users] Mopac7 / Gromacs 4.0.4 Issues

Hi all, I have been playing with Mopac7 (both version 7 and the more recent Mopac 7-1.10 release). I have compiled both Mopac and Gromacs independently without issue. But when I try to add -with-qmmm-mopac to my ./configure line, I am unable to compile and link them together. I have been lookin