Re: [gmx-users] GPU crashes

2012-06-07 Thread Justin A. Lemkul
On 6/7/12 3:57 AM, lloyd riggs wrote: Did you play with the time step? Just currious, but I woundered what happened with 0.0008, 0.0005, 0.0002. I found if I had a good behaving protein, as soon as I added a small (non-protein) molecule which rotated wildly while attached to the protein, it w

Re: [gmx-users] GPU crashes

2012-06-07 Thread lloyd riggs
t; Von: "Justin A. Lemkul" > An: Discussion list for GROMACS users > Betreff: [gmx-users] GPU crashes > > Hi All, > > I'm wondering if anyone has experienced what I'm seeing with Gromacs 4.5.5 > on > GPU. It seems that certain systems fail ine

[gmx-users] GPU crashes

2012-06-06 Thread Justin A. Lemkul
Hi All, I'm wondering if anyone has experienced what I'm seeing with Gromacs 4.5.5 on GPU. It seems that certain systems fail inexplicably. The system I am working with is a heterodimeric protein complex bound to DNA. After about 1 ns of simulation time using mdrun-gpu, all the energies be