How to do remd simulation using single Vga?

User discussions
1

GROMACS version:2020.4

I have laptop with RTX … Is it possible to use my VGA card with 6 cores in doing 6 numbers of temperature and what is the command
i tried this command

for i in 0 1 2 3 4 5

do

gmx grompp -f nvt_$i.mdp -c nvt.gro -t nvt.cpt -p topol.top -o remd$i.tpr -maxwarn 10;

done

mpirun -np 6 mdrun_mpi -v -deffnm remd -multi 6 -replex 500

but i got

It seems that there is no lamd running on the host user.

This indicates that the LAM/MPI runtime environment is not operating.
The LAM/MPI runtime environment is necessary for the “mpirun” command.

Please run the “lamboot” command the start the LAM/MPI runtime
environment. See the LAM/MPI documentation for how to invoke
“lamboot” across multiple machines.

2

Hi Sam,

to run the simulations in parallel for the replica exchange protocol, GROMACS relies on MPI, which you would have to set up on your machine.

You can do that by running
lamboot
before you start your simulation.

If you run
ps -Alef | grep lamd
you can check if the respective demon is running that manages the MPI simulations.

If you cannot run lamboot, you might have to run
sudo apt install lam-runtime

Then your simulation should just run just fine.