On 6/03/2012 12:30 AM, Nidhi Katyal wrote:
I think my restart was achieved successfully as my err file contained
following lines:
"reading checkpoint file state.cpt generated:
Loaded with memory
making 2D domain decomposition 4*2*1
starting mdrun 'protein in water'
15000000 steps, 30000.0ps(continuing from step 15000000, 30000.0ps)."
Also .log file is giving me correct number of frames but when i
checked .ene file it says:
"There may be something wrong with energy file .ene
Found: step=0,nre=0,ndisre=0,nblock=0,time=0
Trying to skip frame expect a crash though
.
.
.
Timesteps at t=0 don't match (0,11470)
timesteps at t=11470 don't match (11470,10)
last energy frame read 3057 time 30000.002
found 3058 frames"
I think the problem is arising since the operating system crashed when
the .ene file is still open in memory and so even .trr file was not
created sucessfully.
Can you please suggest me the solution to the problem without having
to restart my run from the very beginning.
Thank you in advance
You can only restart from a .cpt frame, and that will only be useful if
the trajectory frames before it are not corrupted.
--
gmx-users mailing list gmx-users@gromacs.org
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at
http://www.gromacs.org/Support/Mailing_Lists/Search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to gmx-users-requ...@gromacs.org.
Can't post? Read http://www.gromacs.org/Support/Mailing_Lists
