[gmx-users] extending a simulation

Adwait Mevada adwait at imsc.res.in
Tue Feb 1 10:27:12 CET 2011

Dear gmx-users,
In order to extend my simulations, i am using grompp in the following fashion:

grompp -np 8 -t amphiphilic_512dppc_50ns -c amphiphilic_512dppc_50ns  
-e amphiphilic_512dppc_50ns -f 850ns.mdp -p dppc.top -o  

followed by mdrun

mpiexec -np 8 mdrun_mpi.openmpi -np 8 -s amphiphilic_512dppc_900ns -o  
amphiphilic_512dppc_900ns -e amphiphilic_512dppc_900ns -g  
amphiphilic_512dppc_900ns &

I am using gromacs 3.3.3 and the reason for using grompp for extension  
is because i wanted to change nxtxout, nxtvout, values from the  
previous file.

my question is when using grompp in the above fashion i get this message:

Checking consistency between energy and charge groups...
getting data from old trajectory ...
Reading Coordinates, Velocities and Box size from old trajectory
Will read whole trajectory
trn version: GMX_trn_file (single precision)
Reading frame    1700 time 51000.000
Using frame at t = 51000 ps
Starting time for run is 51000 ps
Opened ampiphilic_512dppc_50ns.edr as single precision energy file
Reading frame   1700 time 51000.000

READ 3 PRESSURE COUPLING MU'S FROM ampiphilic_512dppc_50ns.edr

writing run input file...

here does single precision imply that grompp is not using double precesion
data even though the input file .trr is full precision file
if so is it possible to use full precision for extension of trajectory.

-Thanks and Regards,

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