29 lines
949 B
Plaintext
29 lines
949 B
Plaintext
These example scripts can be run with the USER-CUDA package, assuming
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you built LAMMPS with the package and the precision you want.
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You can run any of the scripts as follows. You can also reset the
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x,y,z variables in the command line to change the size of the problem.
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With the GPU package on 1 GPU:
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lmp_machine -sf gpu < in.gpu.melt.2.5
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mpirun -np 8 lmp_machine -sf gpu < in.gpu.phosphate
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With the GPU package on 2 GPUs:
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mpirun -np 4 lmp_machine -sf gpu -pk gpu 2 tpa 8 < in.gpu.melt.5.0
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mpirun -np 12 lmp_machine -sf gpu -pk gpu 2 < in.gpu.rhodo
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CPU-only:
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lmp_machine < in.gpu.melt.2.5
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mpirun -np 4 lmp_machine < in.gpu.melt.5.0
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mpirun -np 8 lmp_machine < in.gpu.rhodo
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Note that with the GPU package you can have more MPI tasks
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than the number of GPUs (both per node).
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Also note that when running the in.gpu.melt.5.0 problem on the GPU,
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which has a long cutoff, the package gpu "tpa" setting should be > 1
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(e.g. 8) for best performance.
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