I don't go OpenMM 1.0 with Cuda

[Romica Sandu]

Dear developers of OpenMM. I enjoy very much for
OpenMM 1.0 release. I have a little problem:

I don't go OpenMM 1.0 with Cuda

With mdrun-openmm I have:

.....................................................
Back Off! I just backed up traj.trr to. / #traj.trr.1

Back Off! I just backed up traj.xtc to. / #traj.xtc.1

Back Off! I just backed up ener.edr to. / #ener.edr.1
Starting mdrun 'Protein'
5000 Steps, 10.0 ps.

Writing final coordinates.

Back Off! I just backed up confout.gro to. / #confout.gro.1

NODE (s) Real (s) (%)
Time: 34.050 34.000 100.1
(Mnbf/s) (GFlops) (ns/day) (hour/ns)
Performance: 17.586 1.183 25.380 0.946
...........................................................

And with mdrun I have:

Back Off! I just backed up traj.trr to. / #traj.trr.2

Back Off! I just backed up traj.xtc to. / #traj.xtc.2

Back Off! I just backed up ener.edr to. / #traj.edr.2
Starting mdrun 'Protein'
5000 Steps, 10.0 ps.

Writing final coordinates.

Back Off! I just backed up confout.gro to. / #confout.gro.2
NODE (s) Real (s) (%)
Time: 61.880 62.000 99.8
1:01
(Mnbf/s) (MFlops) (ns/day) (hour/ns)
Performance: 9.668 650.334 13.965 1.719
.......................................................

What should I do?

Thank you very much.

Romica

[Peter Eastman]

What platform are you on? Is this one of the Gromacs binaries we provide, or did you build it yourself from source?

Peter

[Romica Sandu]

I installed OpenMM1.0-Linux32 binary and GromacsOpenMM1.0-Linux32 binary.

R

[Romica Sandu]

With the new version Gromacs-OpenMM 1.1, OpenMM 1.1
go with Cuda.

Thank you very much,

Romica