minimize command with USER-cuda mode

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1

Dear lammps users,

When I use "minimize" command to relax the whole system with USER_CUDA
mode, the error "USER-CUDA mode requires CUDA variant of min style"
occurs, the explaniation for this error is " CUDA mode is enabled, so
the min style must include a cuda suffix. ", but the "minimize"
command have no suffix style like "minimize/cuda", then how to include
a cuda suffix.

ps: I have tried "suffix on" or "suffix cuda" command in the script
and "suffix command-line switch " to run the script, but all failed.

any comments?

Best

Ming Li

2

I noticed that Christian Trott mentioned that there is currently no
minimization mode avavilable with USER-CUDA papckage, we are expected
to split the script into two parts. but we need to treat the restart
files.

is there any easier way?

Best

Ming Li

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.

3

we need to treat the restart files.

4

I noticed that Christian Trott mentioned that there is currently no
minimization mode avavilable with USER-CUDA papckage, we are expected
to split the script into two parts. but we need to treat the restart
files.

is there any easier way?

LAMMPS can create data files directly with the write_data command, if
that is what you are asking about.

axel.

5

Dear lammps users,

When I use "minimize" command to relax the whole system with USER_CUDA
mode, the error "USER-CUDA mode requires CUDA variant of min style"
occurs, the explaniation for this error is " CUDA mode is enabled, so
the min style must include a cuda suffix. ", but the "minimize"
command have no suffix style like "minimize/cuda", then how to include
a cuda suffix.

ps: I have tried "suffix on" or "suffix cuda" command in the script
and "suffix command-line switch " to run the script, but all failed.

any comments?

there are two more options, that were not mentioned:
- you can program a minimization driver for USER-CUDA yourself
- you can use simulated annealing, i.e. assign a sufficiently large
initial kinetic energy and then run an MD with fix nve and fix viscous
to drain the kinetic energy from your system.

axel.

6

Dear Axel and Steve,

yes, I can use "read_restart" command to read the restart file and run
the simulations, but I prefer to running simulaitons by a script
instead of splitting them.

Let me try annealing method first.

Best

Ming Li