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0183e999c9
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consistently return "memory_usage" as double.
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2020-09-15 01:59:58 -04:00 |
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f541647d44
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some more IWYU tweaks
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2020-09-04 09:23:20 -04:00 |
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c732ccc0f8
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remove trailing whitespace
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2020-01-30 17:02:06 -05:00 |
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95a3abc74e
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Merge branch 'master' into fire
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2020-01-14 08:53:40 -07:00 |
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7d16783366
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Fix issue in Kokkos minimize
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2019-12-19 09:31:30 -07:00 |
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489b7eb2a2
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Merge branch 'master' into adaptglok
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2019-11-27 11:12:00 -05:00 |
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549c8ee734
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Renamed: adaptglok -> fire2
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2019-10-24 14:11:16 +02:00 |
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0067a5b0fe
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add support for pressatomflag=2 to compute.h and vflag=8 to integrate.cpp and min.cpp to indicate centroid atomic stress computation
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2019-10-04 17:34:15 +09:00 |
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b6b022b610
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whitespace cleanup: remove trailing blanks
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2019-11-03 11:03:39 -05:00 |
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9e7ca428aa
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whitespace cleanup: remove (evil) tabs
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2019-11-03 11:01:42 -05:00 |
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d9306a5865
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Commit JT 092419
- added inf norm option
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2019-09-24 13:58:56 -06:00 |
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a0f0c23578
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Commit3 JT 092319
- corrected src/min.h merging conflict
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2019-09-23 14:32:39 -06:00 |
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a31aa5debc
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Merge branch 'master' of github.com:alxvov/lammps into OSO
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2019-09-23 14:22:26 -06:00 |
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bc0ff0db61
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Commit2 JT 092319
- added enum to min.h (for norm choice)
- completed doc min_modify
- corrected torque tol issue in spin/min
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2019-09-23 13:48:33 -06:00 |
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56e1a05287
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Commit JT 092319
- modified norm input in min_modify
- corrected doc/src/min_modify.txt
- added expression of the norms
- added a min max method in src/min.h
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2019-09-23 11:12:31 -06:00 |
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de78e309cf
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Resolved merge conflict by accepting incomming changes
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2019-09-19 15:59:38 +02:00 |
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c24486c824
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Fall back to base class function
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2019-08-28 09:47:26 -07:00 |
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02e6ce32ea
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Add Kokkos version of minimize
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2019-08-28 09:41:15 -06:00 |
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c5b7a36eeb
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Commit JT 072619
- added a min_style option for norm type (euclidean or Max)
- adapted and tested spin minimizers
- adapted (net tested) regular minimizers
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2019-07-26 17:33:49 -06:00 |
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c2e4009106
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Remove option relaxbox from adaptglok: wrong behavior with non-P boundaries. Code cleanup.
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2019-05-29 10:37:53 +02:00 |
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9f08b1c316
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finalize merge
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2019-05-27 16:43:06 +02:00 |
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a726362888
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Commit JT 032519
- adding all min files into new branch
- preparing branch for pull request of spin minimizer
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2019-03-25 12:57:42 -06:00 |
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69860a7944
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Merge branch 'master' into adaptglok
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2018-08-13 10:59:36 +02:00 |
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5221ac2d55
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add placeholders to include files for error messges
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2018-04-03 17:48:31 -06:00 |
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00bbe7c612
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New stopping criterion based on v.f number. Timestep reset moved to min.*
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2017-09-06 11:57:29 +02:00 |
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a296c43d78
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flag to control the initial delay for dtshrink
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2017-09-01 20:49:32 +02:00 |
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6345e6b760
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Finalized boxrelax option
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2017-08-16 16:54:49 +02:00 |
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a2cf4e98b7
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partially adding boxrelax
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2017-08-16 11:48:41 +02:00 |
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a438d2c856
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Removing relaxbox code. Cleanup of the code. Add some parameter check. Improved documentation.
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2017-08-15 17:02:58 +02:00 |
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d156263f54
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Add relax_box function. Adapted documentation.
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2017-08-11 13:39:13 +02:00 |
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8053375a72
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Remove un-necessary option adaptstep in adaptglok. Adapted documentation.
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2017-08-07 17:35:24 +02:00 |
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bf85b04aaf
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New options adaptstep and halfstepback in adaptglok. Adapted documentation.
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2017-08-04 16:43:23 +02:00 |
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89c9c32c30
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multi-integrator version of adaptglok: semi-implicit Euler, Verlet and Leap Frog
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2017-07-12 21:58:23 +02:00 |
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7d1a76f6a5
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more cleanup, var name, remove screen output
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2017-07-11 16:17:21 +02:00 |
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fe940abecf
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update
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2017-06-30 18:35:59 +02:00 |
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7f49ee8fd7
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print warning about minimization energy with fix box/relax
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2017-05-03 15:33:22 -04:00 |
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49dd9449b8
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fix gcmc updates from Aidan, trimming of output for replica commands
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2017-04-11 08:35:09 -06:00 |
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d55f968432
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-06-17 23:48:15 +00:00 |
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fe1ade5fad
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12231 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-07-30 14:59:20 +00:00 |
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1f667449d1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12069 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-06-04 20:52:04 +00:00 |
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ef9e700545
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-06 22:47:51 +00:00 |
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e4974ae9af
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8016 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-04-12 22:32:17 +00:00 |
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9d88ab7ee1
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Added forcezero linesearch method
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7675 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-02 23:19:33 +00:00 |
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891740f4a2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7374 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-12-16 01:37:13 +00:00 |
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c6bbdcfbf2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7184 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-10-24 20:28:02 +00:00 |
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3179014485
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-08-27 20:01:42 +00:00 |
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09c391fb2d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5793 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-03-16 20:03:49 +00:00 |
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d51c47d9ab
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5705 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-02-22 22:09:18 +00:00 |
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82ec94916d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5520 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-01-11 00:41:00 +00:00 |
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8d5905c455
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5469 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-01-04 20:30:03 +00:00 |
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