[gmx-users] gmx continuation run

vijaya subramanian vijaya65 at hotmail.com
Fri Oct 5 21:44:05 CEST 2007

When I submit continuation runs with the following commands I find that the the run is not extended for the time set by the tpbconv (5 ps) command but an arbitrary time of 145 ps.

tpbconv -s full3.tpr -f full3.trr -extend 5 -time 1150 -o full4tc.tpr
pbsyod /usr/local/packages/gromacs-3.3.1/bin/mdrun_s_xt3 -np 32 -s full4tc.tpr -o full4tc.trr -x full4tc.xtc -c after_full4tc.gro -e full4tc.edr -g full.4tc.log

Part of the log file output is given below.

parameters of the run:
   integrator           = md
   nsteps               = 72500
   init_step            = 525000
   ns_type              = Grid
   nstlist              = 10
   ndelta               = 2
   bDomDecomp           = FALSE
   decomp_dir           = 0
   nstcomm              = 1

Can anyone tell me what the error is in the input command?

Thanks in Advance.
Vijaya Subramanian

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