Dear gmx users,
I have problems in running a simulation on several nodes using the
-multi option:
I make the .tpr files for different temperatures (I want to use the REMD code)
grompp -f param0.mdp -po param0.out.mdp -c conf.gro -p topol.top -o sim0.tpr
grompp -f param1.mdp -po param1.out.mdp -c conf.gro -p topol.top -o sim1.tpr
grompp -f param2.mdp -po param2.out.mdp -c conf.gro -p topol.top -o sim2.tpr
.
.
.
grompp -f paramN.mdp -po paramN.out.mdp -c conf.gro -p topol.top -o simN.tpr
where N is the number of nodes in my cluster (P4 with gigabit ethernet)
After the collection of input .tpr files are generated I start the
simulations with:
mpirun -np N mdrun_mpi -np N -multi -replex 2000 -s sim.tpr -o sim.trr .......
but the program stops saying that it cannot find the sim1.tpr, sim2.tpr ....
It do *FINDS* the sim0.tpr for the node where I start the simulation
but for the rest of nodes it doesn't.
I tried to put the simulation on a multi core machine (2 cores) and it
works fine for N=2. But when I link 2 multicore machines the program
stops with the same message except that the first .tpr file not found
is the one corresponding to the second machine.
I saw on the list that there were similar problems in the past but I
didn't find any solution to them. I tried to soft link the mdrun_mpi
executable in the working directory but the problem persists.
Any help to solve this problem?
Thanks a lot,
Andrei
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