Anamika Awasthi wrote:
Dear Xavier
Thanks for your help, after running my tpbconv I got this
Telling us the command line might be helpful!
Reading toplogy and shit from 2ao2_tpxout.tpr
Reading file 2ao2_tpxout.tpr, VERSION 3.3 (single precision)
READING COORDS, VELS AND BOX FROM TRAJECTORY 2ao2_tpxout.trr...
trn version: GMX_trn_file (single precision)
Read frame 7745: step 0 time 0.000
So we've got coordinates, velocities and simulation box at this time...
Using frame of step 0 time 0
Opened md2.edr as single precision energy file
Reading frame 0 time 0.000
READ 3 PRESSURE COUPLING MU'S FROM md2.edr
... but probably pressure coupling information only at time zero. This
is probably because you are not writing energy information at least as
often as you are writing the above quantities. See
http://wiki.gromacs.org/index.php/Doing_Restarts for information here.
nsteps = 10000000, run_step = 0, current_t = 0, until = 20000
Extending remaining runtime until 20000 ps (now 10000000 steps)
Writing statusfile with starting step 0 and length 10000000
steps...
time 0.000 and length 20000.000
here it is written that strating step is 0.
Sorry for asking silly questions again and again, but really I am
confused that it is taking step 0 from last frame of my old.trr and
generating new.trr file. My 7ns simulation had over before crash and I
want to simulate my job for 20ns.
So, Hope It will strat simulation from 7ns and will rum tilll 20 ns.
You can only do this and preserve your P-coupled ensemble by using all
of the necessary information that has all been stored at the same point
in time. Here tpbconv says the only time that this occurred was t=0.
Mark
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