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2b9646097c
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Merge branch 'master' of github.com:lammps/lammps
patch_1Sep2017
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2017-09-01 09:16:11 -06:00 |
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f58088ae61
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patch 1Sep17
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2017-09-01 09:15:37 -06:00 |
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21893539cb
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Merge pull request #633 from lammps/doc-user-meso
tweak an eq in USER-MESO, also allow neigh to be built w/out styles
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2017-08-25 17:41:00 -06:00 |
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dd101db79c
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Merge pull request #582 from stanmoore1/kk_changes
Fixing execution space issues in KOKKOS package
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2017-08-25 17:06:26 -06:00 |
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81ba181349
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tweak an eq in USER-MESO, also allow neigh to be built w/out styles
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2017-08-25 17:04:36 -06:00 |
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6195b3c0f6
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Merge pull request #631 from akohlmey/small-fixes-and-updates
Small fixes and updates for patch release
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2017-08-24 08:35:32 -06:00 |
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de0fdbed6c
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moltemplate bugfix update
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2017-08-24 07:12:45 -04:00 |
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dea92fbf52
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print write dump systen init warning only on MPI rank 0
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2017-08-23 21:01:55 -04:00 |
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6db3bd87ee
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correct typo in header formatting
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2017-08-23 17:52:09 -04:00 |
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b6c93f96cf
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Merge pull request #629 from stanmoore1/kokkos_update
Update Kokkos library to v2.04.00
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2017-08-23 14:39:42 -06:00 |
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7b7a5076d0
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Merge pull request #624 from akohlmey/compute-fragment
Add computes fragment/atom and aggregate/atom
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2017-08-23 14:14:33 -06:00 |
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1536eb5de5
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Merge pull request #630 from akohlmey/moltemplate-update
Update for moltemplate to version 2017-8-22
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2017-08-23 14:13:07 -06:00 |
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f7a0a6eb70
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Merge pull request #622 from akohlmey/collected-small-fixes
Collected small fixes
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2017-08-23 14:12:45 -06:00 |
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d80a6cbd31
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Merge pull request #621 from lammps/user-meso
new USER-MESO package
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2017-08-23 14:12:18 -06:00 |
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c4b37039ab
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Merge pull request #619 from jrgissing/molecule_maxspecial
molecule maxspecial value corrected when specials autogenerated
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2017-08-23 14:11:47 -06:00 |
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b52efa2850
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add compatibility to NetCDF 4.3.3 as bundled with RHEL 7.x
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2017-08-23 15:28:27 -04:00 |
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e88ff8d6f9
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correct embedded help for GPU lib Install.py
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2017-08-23 15:20:30 -04:00 |
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97edf90a73
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update fix qeq docs for the new, more flexible parameter file format
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2017-08-23 11:22:09 -04:00 |
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12150ffa73
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add moltemplate version 2017-8-22
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2017-08-23 07:54:56 -04:00 |
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57aafba7c3
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remove old moltemplate version
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2017-08-23 07:54:05 -04:00 |
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cdfb1aa043
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make links unique, fix doc format warnings and add entries to administrative files
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2017-08-23 00:39:52 -04:00 |
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b80752a40c
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restore changes to read_data docs, that would have been lost due to merging an outdated version
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2017-08-23 00:01:19 -04:00 |
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79d5ca669d
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fix issues indicated by compiler warnings
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2017-08-22 23:46:32 -04:00 |
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26c15140be
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add USER-MESO files to .gitignore
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2017-08-22 23:46:09 -04:00 |
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090c792d90
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Update Kokkos library to v2.04.00
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2017-08-22 13:42:02 -06:00 |
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24c00b1f7a
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fix typo
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2017-08-21 13:12:48 -04:00 |
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5a0c3aea8a
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add a compute aggregate/atom, that combines the rules for compute cluster/atom and fragment/atom
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2017-08-21 13:12:43 -04:00 |
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d1a0c040c9
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add initializers for nmatch/nwant variables in molecule file parser
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2017-08-20 23:28:13 -04:00 |
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f5b8f722ee
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remove non-portable non-ascii blanks from fix wall/ees docs
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2017-08-20 10:09:21 -04:00 |
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39e51df2c0
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add missing entry in pdf manual
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2017-08-20 10:02:11 -04:00 |
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c895df73d6
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skip over disabled bonds
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2017-08-20 09:49:01 -04:00 |
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4dc1195cd8
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add docs for compute fragment/atom
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2017-08-20 09:41:49 -04:00 |
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35fd82b602
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trim unneeded includes
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2017-08-20 09:19:04 -04:00 |
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c5ce3ffe60
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use list of bonds per atom instead of bondlist, as that will work with shake as well
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2017-08-20 09:18:04 -04:00 |
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aa1ce09b12
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more cleanup, checks and generalization of QEQ parameter file parsing
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2017-08-18 20:03:47 -04:00 |
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f945d4567d
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new USER-MESO package
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2017-08-18 17:33:42 -06:00 |
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44ccdb86df
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add checks when reading QEQ parameter file to avoid segfaults and memory corruption on incorrect files
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2017-08-18 19:24:39 -04:00 |
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2e6a928aa3
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ignore file recently added to USER-INTEL
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2017-08-18 19:23:33 -04:00 |
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6f66e6c454
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add new compute fragment/atom
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2017-08-18 19:07:32 -04:00 |
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d671a04274
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whitespace cleanup
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2017-08-18 14:24:09 -04:00 |
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bf7cff73d4
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allocate the temporary special array on the heap and not the stack (it may get too big quickly) and clear the array before use.
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2017-08-18 14:23:48 -04:00 |
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9e85b3178a
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molecule maxspecial value corrected when specials autogenerated
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2017-08-17 21:39:25 -06:00 |
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b11fe2eddb
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Merge pull request #573 from junghans/cmake
Add secondary, cmake based build system
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2017-08-17 16:06:19 -06:00 |
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7ddcb6812b
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patch 17Aug17
patch_17Aug2017
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2017-08-17 16:02:20 -06:00 |
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76cd61350d
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Merge pull request #613 from akohlmey/collected-small-changes
Collected small changes and bug fixes
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2017-08-17 11:34:52 -06:00 |
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fa3c0c61d6
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Merge pull request #618 from lammps/intel
USER-INTEL add-ons from Mike
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2017-08-17 11:32:53 -06:00 |
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c46d5ff422
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Merge pull request #612 from giacomofiorin/colvars-update-2017-08-10
Minor fixes to Colvars module
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2017-08-17 11:32:38 -06:00 |
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dd67989c76
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Merge pull request #601 from stanmoore1/kokkos_update
Update Kokkos library to v2.03.13
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2017-08-17 11:32:18 -06:00 |
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00aafef1a8
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Merge pull request #597 from ndtrung81/three-body-short-nlist
Implementing short neighbor lists for three-body gpu styles
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2017-08-17 11:31:59 -06:00 |
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7175abcc71
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flag more pair styles as supporting USER-INTEL to match newly added code
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2017-08-16 13:58:46 -04:00 |
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