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e7634a44f4
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updated thermo_modify in example
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2017-06-14 13:11:54 -04:00 |
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3214d639aa
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removed unneeded .gitignore
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2017-06-14 12:26:52 -04:00 |
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0ad66ecb89
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Added compute_scalar to fix_grem for easier output managment, updated example to show use
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2017-06-14 12:18:22 -04:00 |
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5c39dfd740
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re-ran example with fixed exchanges
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2017-03-20 09:22:09 -04:00 |
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237307eda2
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small typo and changes
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2016-11-22 12:16:00 -05:00 |
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d58dd4f159
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bugfix when parsing mpirun
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2016-11-22 12:13:20 -05:00 |
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ae70f1090f
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added readme for grem examples
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2016-11-22 12:05:14 -05:00 |
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dab232c542
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modified temper_grem name to fit conventions, re-ran example to match
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2016-11-21 12:02:17 -05:00 |
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78e018829f
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Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem-feature
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2016-11-18 14:48:47 -05:00 |
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2a026c9ad8
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revised temper_grem example, better file management
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2016-11-17 12:53:25 -05:00 |
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4a3091f844
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modified temper_grem example with more exchanges
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2016-11-17 11:24:29 -05:00 |
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4e62e58d29
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Merge pull request #47 from dstelter92/grem-feature
added internal tempering in grem with example
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2016-11-17 10:04:43 -05:00 |
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5ac2d9532e
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Re-run example with debug off
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2016-11-17 09:43:44 -05:00 |
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19ac9d2959
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turned off dev mode by default in temper_grem
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2016-11-17 09:31:07 -05:00 |
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9f313aac75
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shorter example
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2016-11-16 20:43:41 -05:00 |
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0102c5dadc
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file cleanup
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2016-11-16 20:38:53 -05:00 |
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07e46b797a
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added internal tempering in grem with example
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2016-11-16 20:27:14 -05:00 |
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2e7fd513d4
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provide fix grem example input for nvt and npt
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2016-11-16 16:42:01 -05:00 |
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82364d10e3
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Merge branch 'grem-feature' of https://github.com/dstelter92/lammps into grem-feature
Resolved merge conflicts and adapted logic to most recent changes in feature branch
Closes #46
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2016-11-16 16:11:53 -05:00 |
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683f514fac
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simplify multi-replica run by passing per-replica parameters as variables on the command line
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2016-11-16 14:22:20 -05:00 |
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1c68e42ecc
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fix_modify is not longer needed
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2016-11-14 13:43:28 -05:00 |
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5f94b31806
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add multi-replica example for gREM
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2016-11-14 10:12:48 -05:00 |
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14c7cf4197
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retrieve target temperature and pressure from fix npt. add sanity checks.
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2016-11-13 23:18:59 -05:00 |
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26870f223d
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add example for gREM
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2016-11-13 23:18:14 -05:00 |
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