[gmx-users] Averages are not printed in log files after changing the .mdp files during HREMD restart

[Shyno Mathew]

Dear all,

I am running a long HREMD in multiple steps, each simulation is 5ns. I have
accumulated data for 40ns, till this point I was restarting the simulation
from the previous step without any changes. After 40ns, I decided to reduce
the size of .trr files, so I changed the .mdp files. Here is what I did
similar to the changing .mdp options discussed here
http://www.gromacs.org/Documentation/How-tos/Extending_Simulations

1. Created new mdp files for each replica. In the mdp file I increased the
nstxout, nstvout

2. Then created new .tpr files using new .mdp files
grompp_mpi -f ./mdout0.mdp -c ./8topol0.tpr -n ./sep.ndx -p ./topol0.top -o
./topol0.tpr -t topol0.cpt >& 9topoltpr0.log

3. Restarted the simulation
mpirun -np 96 mdrun_mpi -v -deffnm topol -cpi topol -plumed plumed.dat
-multi 32 -replex 1000 -nsteps 2500000 -hrex


*The simulations is running ok, exchanges are happening. However the
averages are not printed at the end of log files as it was doing before. So
I can't see the empirical transition matrix.*

Not sure how to fix this.

thanks in advance for your help,
Shyno

-- 
Shyno Mathew
PhD Candidate
Department of Chemical Engineering
Graduate Assistant
Office of Graduate Student Affairs
The Fu Foundation School Of Engineering and Applied Science
Columbia University