lammps
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lammps [2020/02/11 19:04] root created |
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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 $@ $< | ||
| </ | </ | ||
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| Best known run configuration on all (non-Phi) systems is with MPI threads=physical cores/2 like so for Pinnacle 32-core: | Best known run configuration on all (non-Phi) systems is with MPI threads=physical cores/2 like so for Pinnacle 32-core: | ||
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| < | < | ||
| module load intel/ | module load intel/ | ||
| - | mpirun -np 16 -genv OMP_NUM_THREADS=2 -genv MKL_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 | ||
lammps.1581447851.txt.gz ยท Last modified: 2020/02/11 19:04 by root
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