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d6a12f6c3e
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roll back ineffective changes and add zeroing of allocated storage
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2019-04-06 11:22:22 -04:00 |
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efa8c8d58b
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sanitize file pointer access handling
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2019-04-06 11:21:43 -04:00 |
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bcb6e1be4f
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disable fdotr for virial also for regular pair style reax/c
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2019-04-06 09:45:19 -04:00 |
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3d7a4fb945
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silence compiler warnings, remove dead code
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2019-04-05 17:04:07 -04:00 |
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e56d69a267
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silence compiler warnings
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2019-04-05 16:52:03 -04:00 |
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8b2a8ad08b
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fix stupid typo
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2019-04-05 06:32:59 -04:00 |
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42e8a7613e
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stop with error or print a warning when the system or atom ids get to large for reax/c pair styles
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2019-04-05 06:29:38 -04:00 |
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4f026b9b38
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remove trailing whitespace
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2019-04-05 06:14:10 -04:00 |
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9543335613
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Merge branch 'master' into collected-small-changes
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2019-04-05 06:05:22 -04:00 |
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f4159ff592
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implement different -DLAMMPS_BIGBIG workaround without breaking format
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2019-04-05 05:53:19 -04:00 |
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78bab6ee39
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make format macros in USER-REAXC compatible with -DLAMMPS_BIGBIG
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2019-04-04 16:36:57 -04:00 |
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6ff1fee6d6
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more simplifications
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2019-04-04 09:54:39 +02:00 |
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501558743b
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Merge with current master
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2019-04-03 19:17:15 +02:00 |
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d7a5bf4e16
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Repair last commit
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2019-04-03 18:52:14 +02:00 |
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1a105253c1
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Check the MPI rank differently
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2019-04-03 18:24:38 +02:00 |
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f2f49e60bf
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Make some errors more elaborate + change some error->all to error->one
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2019-04-03 18:12:12 +02:00 |
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6cb120d691
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get rid of "using" in USER-REAXC header
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2019-04-02 23:20:53 -04:00 |
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799c16a8b2
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restore a removed check + print some warnings only once
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2019-04-01 17:04:09 +02:00 |
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adbc64b45e
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Cleaning includes + changing error->all to error->one
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2019-04-01 16:34:34 +02:00 |
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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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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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83e458af0b
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Cleaning changes 2
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2019-03-25 15:22:20 +01:00 |
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99acb4ac54
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Cleaning changes 1
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2019-03-25 15:00:52 +01:00 |
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111ff4475e
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Pointer moved to reax lists
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2019-03-25 14:18:55 +01:00 |
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06a57dd659
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use ev_unset for all pair styles
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2019-03-13 17:49:16 +01:00 |
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3a4bb6f980
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All errors and warning are now printed through LAMMPS
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2019-03-12 20:19:56 +01:00 |
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bfa950a7e9
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Added initialization for grown arrays
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2019-03-05 22:40:10 +01:00 |
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146e2f283a
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Better error handling in reaxc_forces
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2019-03-05 19:11:33 +01:00 |
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d8845b6817
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Added initialization of the entire num_bonds and num_hbonds arrays
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2019-03-01 13:13:11 +01:00 |
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0c4e76ce84
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bugfix for fix qeq/reax to make it usable without pair reax/c
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2019-02-05 11:55:02 +01:00 |
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327ca344ff
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make fix qeq/shielded fully compatible with pair style reax/c as a replacement for fix qeq/reax
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2019-01-31 13:49:05 +01:00 |
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1991ff6c48
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consistent formatting: replace "if( XXX)" with "if (XXX)"
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2018-12-29 17:08:12 -05:00 |
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f25bfd5931
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consistent formatting: replace "if( XXX )" with "if (XXX)"
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2018-12-29 17:04:28 -05:00 |
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2e70541134
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consistent formatting: replace '}else' with '} else'
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2018-12-29 14:50:26 -05:00 |
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991ca25dd7
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consistent formatting: adjust cases of "dangling else", add curly braces
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2018-12-29 14:47:50 -05:00 |
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c588b44cf1
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consistent formating: replace "} else{" with "} else {"
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2018-12-29 12:35:01 -05:00 |
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31427a2380
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consistent formatting: replace "if( XXX ){" with "if (XXX) {"
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2018-12-29 12:32:59 -05:00 |
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a91d89b516
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avoid array overflows and silence compiler warnings from unused parameters
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2018-11-21 09:24:10 -05:00 |
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db510af582
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more fixes for potential buffer overflows by using snprintf() instead of sprintf()
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2018-09-06 11:32:44 -04:00 |
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71bc72ec13
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formatting: add additional space to avoid bad syntax highlights
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2018-08-27 22:13:43 -04:00 |
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a103bd4de2
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Correct compilation error introduced by #1077
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2018-08-27 21:25:48 -04:00 |
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92a4dc25b1
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Fix unused params in packages (#1076)
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2018-08-24 10:42:08 -06:00 |
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47482afbc1
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add more thorough checks on parsing reaxff force field and signal when the lgvdw setting is correct.
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2018-06-20 15:47:32 -04:00 |
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e4071d7f46
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replace C-style include files with their C++ equivalents
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2018-04-27 18:00:24 -04:00 |
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59dbb49cf9
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remove trailing whitespace
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2018-03-16 12:37:27 -04:00 |
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ee862d8bf5
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replace leading tabs
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2018-03-16 12:34:33 -04:00 |
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fc3de22c17
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Merge pull request #841 from stanmoore1/compiler_warnings
Fix compiler warnings
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2018-03-16 09:26:59 -06:00 |
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15a9600569
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Fix compiler warnings
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2018-03-14 13:27:03 -06:00 |
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b2c8c40204
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reaxff corrected bond order bugfix from Tomáš Trnka trnka@scm.com posted on lammps-users
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2018-03-12 12:15:37 -04:00 |
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