min style command

Hello,

I am using the cuda pair styles in my script (the min style for energy minimization used is cg). However, running the input script gives the message,

ERROR: USER-CUDA mode requires CUDA variant of min style

Is there a CUDA variant of min style? Does LAMMPS not use the CPU variant if a GPU version is not available?

Thanks
Mo Zhang

Hello,

I am using the cuda pair styles in my script (the min style for energy
minimization used is cg). However, running the input script gives the
message,

ERROR: USER-CUDA mode requires CUDA variant of min style

Is there a CUDA variant of min style? Does LAMMPS not use the CPU variant if
a GPU version is not available?

the USER-CUDA package requires additional data management.
this has only been implemented for Verlet style MD.

if you want to use GPU acceleration with minimization your
only option at the moment is to use the GPU package instead.

axel.

Hi

there is currently no minimization mode available with the USER-CUDA package. Its definately on my to do list though, but I dont have a timeline yet. You can try the GPU package though, if your pair force is supported there already.

Best regards
Christian

P.S. One reason that I didnt bother yet with implementing the minimization scheme is, that it typically is finished rather fast anyway. So if you only need it for an initial relaxation split your script (writing a restart file in between) do the minimization with a CPU run and the time integration run with the CUDA style: e.g.

mpirun -np 1 ./lmp_machine -c off < in.min
mpirun -np 1 ./lmp_machine -sf cuda < in.run

You might need to convert the intermediate restart file into a data file first though.

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