General

Profile

Sergei Khruschev

  • Email: mce2000@mail.ru
  • Registered on: 11/15/2012
  • Last connection: 03/15/2015

Issues

Activity

03/16/2015

09:49 PM GROMACS Bug #1705: trjcat append feature is broken
Well, looking through lines 650-750 of gmx_trjcat.c I cannot see any attempt to open output file if append mode is sp...
08:48 PM GROMACS Bug #1705: trjcat append feature is broken
Yes, of course! But in 4.x it was a documented feature - one may append an existing trajectory with new frames withou...

03/15/2015

07:16 PM GROMACS Bug #1705 (Closed): trjcat append feature is broken
trjcat append feature is broken in 5.x branch (with xtc files in my case). To reproduce:
wget "http://www.rcsb.org...

02/01/2014

10:49 AM GROMACS Bug #1222: Fatal error due to PME decomposition when running on many GPUs
Yes, it seems to be fixed. I started attached tprs in 4.6.5 and they are running for tens of millions steps without a...

04/20/2013

08:40 AM GROMACS Bug #1222: Fatal error due to PME decomposition when running on many GPUs
The general pattern looks like this: if I use rather small cutoff values rlist/rvdw/rcoloumb then I get "Fatal error"...

04/19/2013

02:07 PM GROMACS Bug #1222: Fatal error due to PME decomposition when running on many GPUs
Thanks!
I've changed nstlist to 20, tau_t to 1 ps and timestep to 1 fs. But I still get:...

04/17/2013

02:25 PM GROMACS Bug #1222: Fatal error due to PME decomposition when running on many GPUs
I could not get fatal error with a box of water, but segfault is here. Backtrace:
@0x00000000005a050c in calc_interp...

04/15/2013

10:07 AM GROMACS Bug #1222: Fatal error due to PME decomposition when running on many GPUs
Now I'm trying to make minimum testcase to check if this issue is related to the particular system or it may be repro...

04/13/2013

12:49 PM GROMACS Bug #1222 (Closed): Fatal error due to PME decomposition when running on many GPUs
Simulating medium-size system (13x13x13 nm^3, 220k atoms) with PME using large number of GPUs often causes errors lik...

11/26/2012

12:12 PM GROMACS Bug #1035: g_cluster issues
That should be the cause - I use PDB file as reference, and it works fine for other methods... What's the idea of usi...

Also available in: Atom