General

Profile

Jan-Philipp Machtens

Issues

Activity

03/06/2017

02:48 PM GROMACS Bug #2131: mdrun hangs upon "-nsteps " or "-maxh" trigger with more than 20 MPI processes
The title should be "mdrun hangs upon "-nsteps " or "-maxh" trigger with 20 or more MPI processes"
02:47 PM GROMACS Bug #2131 (Closed): mdrun hangs upon "-nsteps " or "-maxh" trigger with more than 20 MPI processes
Dear all,
In standard MD simulations with 20 or more MPI processes in total, my mdrun hangs (GROMACS 2016.2), when e...

11/06/2014

05:16 PM GROMACS Bug #1638 (Closed): g_covar segfault for a certain problem size since version 4.6.6
Hi,
If your trajectory has f frames and you try to analyze the covariance on a group of n atoms,
g_covar will resu...

10/15/2014

09:32 PM GROMACS Bug #1626 (Closed): trjcat segfaults when converting xtc/trr -> tng
Dear developers,
(Version : 5.0.2)
converting xtc or trr file(s) to tng format usign trjcat results
in "Segmentati...

09/24/2014

04:42 PM GROMACS Bug #1603: Different results of GPU and CPU-only runs with Gromacs 5.x
Yes, exactly!
The different energies with Gromacs 5.x with GPUs compared to cpu-only runs may be related to the CPU...

09/22/2014

02:43 PM GROMACS Bug #1603 (Closed): Different results of GPU and CPU-only runs with Gromacs 5.x
Dear Gromacs developers,
I have been asked to open an issue regarding my observation:
I reproducibly have significa...

Also available in: Atom