[gmx-users] Continuing a crashed run when running simulation in parts

vivek sharma viveksharma.iitb at gmail.com
Fri Oct 10 07:46:58 CEST 2008

Hi There,
I am running a long MDS for one protein molecule in water, To avoid error I
am running the simulation in parts like 20 nsec each.
Each time I am creating a new tpr, trr and edr using the tpbconv and mdrun.
Last time when I fired a job for 60-80 nsec then the job crashed because of
some power supply problem. Now I want to continue the job from where it
crashed ..
while using ..... tpbconv with tpr, trr and edr file it gave me message like
trn version: GMX_trn_file (double precision)
Read frame      4: step      0 time 60000.000

Using frame of step 0 time 60000
Opened emprmd_np24.edr as double precision energy file
Reading frame      0 time 60000.000


40000000 steps (80000 ps) remaining from first run.
Writing statusfile with starting step          0 and length   40000000
                                 time      0.000 and length  80000.000 ps

above message indicates that it is going to start the run from step 0, which
seems waste for me....
Can I continue the job from where it crashed, or is it better to run the
60-80 nsec job again?

With Thanks,
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