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Vibsteamer
suggested changes
Mar 9, 2023
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The attatched param.json together with the template now dump-and-check in one loop_step:
- 50 MC snapshots from the last MD_snapshot in the last loop, many of them are repeated images as being not accepted by Metroplis criterion.
- then, 100 MD snapshots from the last accepted MC_snapshot.
the sampling weights (then candidates and labelds) on physical structures could be correspondingly biased,
Please make sure this is of your expectation.
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| # read in the potentia | ||
| pair_style deepmd ../graph.001.pb ../graph.000.pb ../graph.003.pb ../graph.002.pb out_freq ${THERMO_FREQ} out_file model_devi.out | ||
| pair_coeff |
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pair_coeff
--> pair coeff * *
to be compatible with the latest version of lammps
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Lammps template for MD+MC