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7ddcb6812b
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patch 17Aug17
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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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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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1d4d2155a2
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USER-INTEL add-ons from Mike
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2017-08-15 17:12:07 -06:00 |
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81e7d4a942
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fix incorrect preprocessor define for windows
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2017-08-12 00:35:50 -04:00 |
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0b3f1b8a15
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patch 11Aug17
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2017-08-11 12:19:02 -06:00 |
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27553283c3
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fix bug with pair_modify <style> compute not triggering the correct global change
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2017-08-11 08:28:37 -04:00 |
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df56b2d6a4
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trigger relink after package library build through updating the time stamp on main.cpp
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2017-08-11 08:16:20 -04:00 |
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52bec0f380
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patch 10Aug17
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2017-08-10 16:44:09 -06:00 |
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c8741f3a01
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remove special_bonds extra keyword and refer to read_data and create_box instead
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2017-08-10 15:12:56 -04:00 |
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2a7d2dee36
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add more strict checking of data when parsing molecule files to detect format errors
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2017-08-10 14:49:51 -04:00 |
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da01be7c18
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More robust change from initial to target restraint centers in Colvars
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2017-08-10 09:22:53 -04:00 |
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0dc3cbaa8a
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Revert "remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased portability"
This reverts commit 4e97b57508.
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2017-08-10 06:51:57 -04:00 |
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ce62c41252
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when recomputing special bonds, make certain we do not shrink atom->maxspecial and add force->special_extra only once
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2017-08-10 06:47:26 -04:00 |
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4e97b57508
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remove -DLAMMPS_MEMALIGN from "make mpi" and "make serial" for increased portability
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2017-08-10 05:46:42 -04:00 |
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77a628e4ef
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make the deprecation warning nicer looking
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2017-08-09 19:13:40 -04:00 |
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210a77c5a0
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add a deprecation warning to pair style meam and make the reax one consistent with it
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2017-08-09 16:36:51 -04:00 |
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3e9b41c6b7
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Added references to GPU package citations
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2017-08-09 10:09:40 -05:00 |
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be25a7d9a4
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updated comment for fix neb by steve
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2017-08-08 20:37:20 -04:00 |
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95ece8a6c0
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consistently use $(PYTHON) in the master makefile (which defaults to "python")
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2017-08-08 17:03:52 -04:00 |
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b7b62f6893
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do not pollute global namespace by including mscg header in fix header
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2017-08-08 13:20:25 -04:00 |
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163ed27618
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update .gitignore
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2017-08-04 16:10:59 -04:00 |
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841a92c7fa
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remove unused variable
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2017-07-28 16:03:24 -04:00 |
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e3973796ba
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fix bug in power operator in LAMMPS variable expressions
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2017-07-27 15:51:45 -04:00 |
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72419b6313
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Merge remote-tracking branch 'github/kim-doc' into install-and-docs-reviewed
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2017-07-26 19:35:15 -04:00 |
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da7a5f55d3
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Merge branch 'kim-install' into install-and-docs-reviewed
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2017-07-26 19:32:55 -04:00 |
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934cbbbeca
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restore lost KIM doc section in Section packages
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2017-07-26 16:07:08 -06:00 |
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51a06334ad
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avoid invalid calls to memcpy(): when ndot == 0, pointers may be NULL
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2017-07-26 12:08:42 -04:00 |
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aa5ea95a0f
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avoid integer overflow and remove unused function argument causing it
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2017-07-26 11:55:50 -04:00 |
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60c67b07dc
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import updated fix msst file with some additional cleanup and simplification
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2017-07-26 10:45:11 -04:00 |
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a59b7e4d56
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patch 24Jul17
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2017-07-24 09:09:22 -06:00 |
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c24e316baa
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avoid floating point overflows in iterative solvers of fix shake
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2017-07-22 23:15:01 -04:00 |
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2c6e177d5c
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avoid reporting negative memory allocation when memory_usage() is called before initialized
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2017-07-22 23:14:17 -04:00 |
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7b2182833f
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disallow binary output with dump style local. fixes #596
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2017-07-22 10:35:16 -04:00 |
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a477f26477
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add support for trapping floating point exception as an optional compile time feature
we may make this a run time setting by connecting this code to a command.
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2017-07-21 15:37:40 -04:00 |
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00474ab09d
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handle one more case where allowing shifted potential with cutoff 0.0 would create NaNs
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2017-07-21 10:30:11 -04:00 |
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733ea61bf1
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correct typo in USER-REAXC code
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2017-07-21 01:15:24 -04:00 |
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ec23aef20b
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fix reaxc division by zero bug also for USER-OMP variant
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2017-07-20 18:19:53 -04:00 |
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61b1487cbd
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avoid division by zero in reaxff bond interaction computations in very rare cases
this addresses the issue reported by stan and ishan
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2017-07-20 18:17:19 -04:00 |
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3cd597e948
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Merge pull request #585 from akohlmey/make-py-manual-cleanup
Make.py removal and manual cleanup
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2017-07-20 12:05:04 -06:00 |
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eca61226c2
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Merge pull request #583 from giacomofiorin/colvars-update-2017-07-19
Update Colvars to version 2017-07-15 and support automated builds for it
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2017-07-20 12:04:49 -06:00 |
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fac3e3daa2
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Merge pull request #581 from libAtoms/idces2quip
Modified USER-QUIP interface to pass lammps atom IDs
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2017-07-20 12:04:32 -06:00 |
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72e5f537c8
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Merge pull request #576 from akohlmey/sanitizer-changes
Collected changes for issues detected by gcc -fsanitize
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2017-07-20 12:03:40 -06:00 |
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a351977c59
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update manual links that got broken when removing and renumbering a section
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2017-07-20 12:25:42 -04:00 |
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8499e72cdc
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updates to USER-REAXC code in USER-OMP from Chris Knight. addresses issues with multiple threads in use
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2017-07-20 12:11:46 -04:00 |
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ee6cac826e
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Update Colvars to version 2017-07-15 and support automated builds for it
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2017-07-19 14:24:07 -04:00 |
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52a1c54d50
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support QUIP wrapper API version query, relax hybrid restriction to allow hybrid/overlay, update docs
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2017-07-19 13:17:35 -04:00 |
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148364949e
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fix memory corruption issue in fix reax/c/species
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2017-07-18 16:11:49 -04:00 |
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