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efad31f474
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bug fixes to added rendezvous algorithms
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2019-03-26 10:09:16 -06:00 |
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e2e4fe2cf7
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Merge pull request #1380 from julient31/minimizer_spin
Add a spin minimizer in the SPIN package
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2019-03-26 11:52:21 -04:00 |
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89bc79f657
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Merge pull request #1382 from lammps/revert-1238-rendezvous
Revert "Rendezvous"
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2019-03-26 11:51:27 -04:00 |
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fff28a8666
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remove trailing whitespace
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2019-03-26 11:17:21 -04:00 |
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1266b866e0
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add some degree of endian detection to hashlittle.cpp
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2019-03-26 11:01:39 -04:00 |
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1ca0c78a2e
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turn off diagnostic output for rendezvous op
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2019-03-26 11:01:39 -04:00 |
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0bf6b91576
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bug fix for new fix shake redezvous comm
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2019-03-26 11:01:39 -04:00 |
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62045a9c52
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cleanup up rendezvous diagnostic output
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2019-03-26 11:01:38 -04:00 |
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bbe6c9bb63
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added diagnostic info for memory and balance info
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2019-03-26 11:01:38 -04:00 |
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fc002e30d3
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added rendezvous via all2all
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2019-03-26 11:01:38 -04:00 |
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981f12ebeb
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fix a small memory leak in SHAKE setup
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2019-03-26 11:01:38 -04:00 |
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b370a61b60
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added rendezvous alg to fix shake
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2019-03-26 11:01:38 -04:00 |
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a3a16acead
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propagate rendezvous changes to fix rigid/small
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2019-03-26 11:01:38 -04:00 |
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17817fc290
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less comm version of special bonds rendezvous
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2019-03-26 11:01:38 -04:00 |
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3f9d59294e
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replace STL map with atom->map in special, better code comments
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2019-03-26 11:01:37 -04:00 |
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9912c44413
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rendevous comm option for special bonds and fix rigid/small
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2019-03-26 11:01:33 -04:00 |
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676370ade7
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Commit JT 032619
- added citeme in neb/spin
- started work on distance output
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2019-03-26 07:21:16 -06:00 |
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8c99752cec
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Add fix elstop to USER-MISC
Implements inelastic energy loss for fast particles in solids.
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2019-03-26 10:08:20 +02:00 |
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d7a2949d1a
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Revert "Rendezvous"
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2019-03-25 21:30:48 -04:00 |
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6e7f13e6f9
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Merge branch 'kim_query' of https://github.com/ellio167/lammps into final-changes-for-patch
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2019-03-25 21:19:23 -04:00 |
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4e74ccbbbe
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restore building developer pdf before manual pdf
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2019-03-25 21:18:17 -04:00 |
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b0a07f189c
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must use top-level dir to get the correct modified status
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2019-03-25 21:18:17 -04:00 |
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19d25203ad
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add min_style spin to commands overview
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2019-03-25 21:05:13 -04:00 |
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82d646cede
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print warning about missing fix nve/spin only on MPI rank 0
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2019-03-25 20:59:22 -04:00 |
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7b3f952990
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whitespace cleanup and dead code removal
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2019-03-25 20:50:39 -04:00 |
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36b645d238
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add min_spin page to toclist
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2019-03-25 20:46:42 -04:00 |
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b8c4e09b27
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Put #ifdef around #include "curl/curl.h" in kim_query.cpp
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2019-03-25 19:14:08 -05:00 |
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81a4d293db
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Commit4 JT 032519
- corrected documentation (errors in min_spin.txt and
min_modify.txt)
- changed the code accordingly
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2019-03-25 15:43:58 -06:00 |
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cb92bccdff
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Merge pull request #1238 from lammps/rendezvous
Implement rendezvous protocol for more efficient communication setup for large number of MPI ranks
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2019-03-25 17:20:00 -04:00 |
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0edb82eb5e
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update format
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2019-03-25 17:14:58 -04:00 |
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b0a741fc58
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add support for --prefix to python module installer
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2019-03-25 16:51:35 -04:00 |
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30be5e94d9
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Commit3 JT 032519
- updated the README file
- updated examples/SPIN/spinmin/
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2019-03-25 14:22:16 -06:00 |
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7a00997a14
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Commit2 JT 032519
- added equations for documentation
- updated examples (not calling fix nve/spin)
- replaced error message by warning in all pair/spin
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2019-03-25 14:03:28 -06:00 |
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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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3e8c1c801b
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add some degree of endian detection to hashlittle.cpp
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2019-03-25 14:03:29 -04:00 |
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2f20581b29
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Merge pull request #1374 from akohlmey/collected-small-fixes
Collected small changes for the next patch release
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2019-03-25 13:15:45 -04:00 |
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5d54e888d5
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Merge pull request #1371 from akohlmey/add-kim-query
Add kim_query command to KIM package
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2019-03-25 13:15:20 -04:00 |
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1bd47f0318
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Merge pull request #1365 from martok/meamc-evclear
Consolidate clearing of eflags and vflags
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2019-03-25 13:14:59 -04:00 |
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b055837f49
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Merge pull request #1372 from julient31/minprec_spin
Add min_post_force in fix_precession_spin
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2019-03-25 13:14:46 -04:00 |
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34d1ed9b54
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Merge pull request #1376 from junghans/cmake_gitversion
cmake: move lmpgitversion generation to build phase
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2019-03-25 13:14:30 -04:00 |
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eedc88eb9b
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MPI_Abort removed from reax/c/kk + fixed some declarations
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2019-03-25 18:01:31 +01:00 |
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88755aefca
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Added support for reax/c/omp
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2019-03-25 17:44:52 +01:00 |
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ab748ffe48
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turn off diagnostic output for rendezvous op
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2019-03-25 10:29:06 -06:00 |
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a20d58312d
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add missing convesion to fractional coordinates and back for enforced PBC dumps of triclinic cells
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2019-03-25 12:25:50 -04:00 |
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e04ab51970
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bug fix for new fix shake redezvous comm
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2019-03-25 10:20:32 -06:00 |
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5554deda39
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fixed 2 spelling errors
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2019-03-25 10:07:07 -06:00 |
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de99dc8974
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new output files
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2019-03-25 09:54:28 -06:00 |
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e9384b6b17
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updating output files
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2019-03-25 09:52:16 -06:00 |
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a89a2de9d4
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Removed unnecessary MPI_comm
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2019-03-25 16:45:59 +01:00 |
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b2a7205abe
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re-order ev_init() and ev_setup() so that 'init' comes before 'setup' as requested by @sjplimp
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2019-03-25 11:31:23 -04:00 |
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