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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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17aff29fe2
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fix off-by-one bug when copying strings
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2017-07-18 15:48:31 -04:00 |
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f96b9e0dcf
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add various checks and improvements to identify incompatible uses and warn or exit with error message
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2017-07-18 15:48:18 -04:00 |
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02572a4099
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add workaround that allows pair style quip to work with -DLAMMPS_BIGBIG, assuming tags are still only 32-bit signed integer
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2017-07-18 14:41:38 -04:00 |
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a92d792537
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update manual links that got broken when removing and renumbering a section
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2017-07-18 12:55:55 -04:00 |
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085cbee116
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protect LAMMPS from calling incompatible QUIP library with -DLAMMPS_BIGBIG
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2017-07-18 11:17:25 -04:00 |
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4ad9528999
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safer handling of memory management for lists in reax/c
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2017-07-18 07:37:14 -04:00 |
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358915d16e
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avoid division by zero in peri pair styles
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2017-07-18 07:26:45 -04:00 |
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bc5186bc30
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fix unitialized pointer issue in USER-OMP with pppm/disp
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2017-07-18 00:44:24 -04:00 |
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c083d5d6f3
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fix memory leak in list of neighbor list requests
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2017-07-18 00:18:03 -04:00 |
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c3a2ed0d1b
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plug small memory leak in USER-OMP variants of pppm kspace styles
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2017-07-17 23:56:38 -04:00 |
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23033404b0
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skip table consistency check for bitmapped tables
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2017-07-17 18:18:21 -04:00 |
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bda0730169
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Modified the quip/lammps interface to pass lammps atom ids
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2017-07-17 16:55:05 +01:00 |
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992ce79701
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add sanity checks to EAM potential file reader subroutine
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2017-07-16 14:37:30 -04:00 |
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4ec07422f0
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avoid division by zero when using cutoff 0.0 with pair_modify shift yes
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2017-07-14 23:33:00 -04:00 |
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3f297382ac
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Revert "do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and division by zero errors"
This reverts commit a04711b21f.
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2017-07-14 22:41:59 -04:00 |
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296e572e69
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better Install.py script for KIM from Ryan Elliott
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2017-07-14 16:25:16 -06:00 |
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a04711b21f
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do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and division by zero errors
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2017-07-14 13:49:28 -04:00 |
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e084d4dad6
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print warnings in Pair::init() only on MPI rank 0
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2017-07-14 13:48:21 -04:00 |
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522bc13d67
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avoid casts to the wrong derived class, which upsets code analysis tools. seems to improve performance, too.
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2017-07-14 13:47:49 -04:00 |
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e5405cdb04
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AIREBO: Add doc about OpenKIM issue
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2017-07-14 17:57:25 +02:00 |
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8a1db83b73
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silence static code analysis warning
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2017-07-14 10:31:51 -04:00 |
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de45a46529
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Merge branch 'compute_rdf_dynamic' into sanitizer-changes
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2017-07-13 17:39:12 -04:00 |
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