On 1/02/2011 8:27 PM, Adwait Mevada wrote:
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
amphiphilic_512dppc_900ns
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
Yes.
data even though the input file .trr is full precision file
Full precision could be single or double.
if so is it possible to use full precision for extension of trajectory.
You are doing so.
Mark
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