[gmx-users] Continue simulation
js at drugdiscoveryathome.com
Wed Nov 25 01:03:34 CET 2009
Is it ok just to use tpbconv, even though we get this message
"Continuation should be done by loading a checkpoint file with mdrun -cpi"?
I have tried mdrun using the -cpi flag
mdrun -v -x -c -o -e -cpo next.cpt -cpi md.cpt -deffnm md
Then when I run the next using the next.cpt, it seems to do the next
time interval because it is actually taking time to compute timesteps
mdrun -v -x -c -o -e -cpo next2.cpt -cpi next.cpt -deffnm md
using the checkpoint, i get less standard output telling me the
tototal simulation time
while preping the mdrun using tpbconv -s md.tpr -f md.trr -e md.edr
-time 2 -o next.tpr
I get this output.
starting mdrun 'Protein in water'
1500 steps, 3.0 ps (continuing from step 500, 1.0 ps).
step 500, will finish Wed Nov 25 00:15:43 2009
step 700, remaining runtime: 258 s
So should there be any difference in the results then?
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