lammps
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| lammps [2020/02/11 19:06] – root | lammps [2025/10/15 19:51] (current) – external edit 127.0.0.1 | ||
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| ====lammps==== | ====lammps==== | ||
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| For a reference Intel compilation, | For a reference Intel compilation, | ||
| ''/ | ''/ | ||
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| < | < | ||
| / | / | ||
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| Installed YES: package USER-SMD | Installed YES: package USER-SMD | ||
| </ | </ | ||
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| Makefile is a slight modification of the Lammps-included Makefile.knl. This is compiled on Trestles to be upwards compatible with all systems. For the Phis you would want to include the MIC-AVX512 from the original. | Makefile is a slight modification of the Lammps-included Makefile.knl. This is compiled on Trestles to be upwards compatible with all systems. For the Phis you would want to include the MIC-AVX512 from the original. | ||
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| < | < | ||
| / | / | ||
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| > icc -O -o $@ $< | > icc -O -o $@ $< | ||
| </ | </ | ||
| - | Best known run configuration on all (non-Phi) systems is with MPI threads=physical cores/2 like so for single | + | |
| + | Best known run configuration on all (non-Phi) systems is with MPI threads=physical cores/2 like so for Pinnacle 32-core: | ||
| < | < | ||
| module load intel/ | module load intel/ | ||
| mpirun -np 16 -genv OMP_NUM_THREADS=2 / | mpirun -np 16 -genv OMP_NUM_THREADS=2 / | ||
| </ | </ | ||
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| Benchmarks across systems for one node are | Benchmarks across systems for one node are | ||
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| < | < | ||
| Razor 16 core, np=8 1:56 | Razor 16 core, np=8 1:56 | ||
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