Hi,
You extended the run time of the tpr file, but mdrun only knows it has a
tpr that asks for a number of steps, and that the input checkpoint file
starts at whatever step it does. If you give it a checkpoint that is from
much earlier in the run, then there's no way for it to know you intended
so
Many thanks for the reply. I just created tpr file once again to see the
output message. But, it looks like convert-tpr showing something different
from it suppose to write about the steps. The only difference in the
previous run was that it carried out with single GPU node.
**
As suggestion suggests, you probably didn't do what you think you did,
particularly with restarting from the checkpoint. Do a diff on your log
files to see what was different.
Mark
On Wed, Jan 27, 2016 at 1:46 PM Justin Lemkul wrote:
>
>
> On 1/27/16 6:28 AM, anu chandra wrote:
> > Hello Gromca
On 1/27/16 6:28 AM, anu chandra wrote:
Hello Gromcas users,
I having been simulating few membrane-protein systems for about ~300ns,
using a 20 ns window for each run. Though I used the command ' gmx_mpi
convert-tpr -s md20.tpr -f md20.cpt -e md20.edr -o md21.tpr -extend 2 '
to generate the
Hello Gromcas users,
I having been simulating few membrane-protein systems for about ~300ns,
using a 20 ns window for each run. Though I used the command ' gmx_mpi
convert-tpr -s md20.tpr -f md20.cpt -e md20.edr -o md21.tpr -extend 2 '
to generate the tpr file for the next run, interestingly,
