ram bio wrote:
Dear justin,
The job was terminated as under:
vol 0.92 imb F 1% step 5860300, will finish Sun Nov 15 06:56:32 2009
=>> PBS: job killed: walltime 86438 exceeded limit 86400
mpiexec: killing job...
i think due to queueing system and maximum time being 24hrs.
i donot know how to know whether new cpt files are written all the
files i have are the same 2 cpt files state.cpt and state_prev.cpt.
You will only ever have state.cpt and state_prev.cpt, but the timestamp on the
file might give you a clue as to when they were written :)
when i did gmxcheck on both cpt files the output was
Checking file state.cpt
# Atoms 31609
Last frame -1 time 2928.000
Item #frames Timestep (ps)
Step 1
Time 1
Lambda 1
Coords 1
Velocities 1
Forces 0
Box 1
for state_prev.cpt
# Atoms 31609
Last frame -1 time 2896.000
Item #frames Timestep (ps)
Step 1
Time 1
Lambda 1
Coords 1
Velocities 1
Forces 0
Box 1
when the run is extended for the second time do gromacs generate a new
cpt file i mean with new name or same named files (state.cpt and
state_prev.cpt) with new check points written..
New checkpoint files are written every -cpt minutes (by default, 15). It looks
like your simulation did not continue past 2928 ps, so do check the timestamp on
all of your output files in case something weird is going on.
-Justin
--
========================================
Justin A. Lemkul
Ph.D. Candidate
ICTAS Doctoral Scholar
Department of Biochemistry
Virginia Tech
Blacksburg, VA
jalemkul[at]vt.edu | (540) 231-9080
http://www.bevanlab.biochem.vt.edu/Pages/Personal/justin
========================================
--
gmx-users mailing list [email protected]
http://lists.gromacs.org/mailman/listinfo/gmx-users
Please search the archive at http://www.gromacs.org/search before posting!
Please don't post (un)subscribe requests to the list. Use the
www interface or send it to [email protected].
Can't post? Read http://www.gromacs.org/mailing_lists/users.php
