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c904cfb8bc
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removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
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2017-05-29 15:49:04 +02:00 |
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c801cdd81f
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some more formatting cleanup in fix neb
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2017-05-22 22:33:14 -04:00 |
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62601678cd
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when growing arrays with reallocate, always check against atom->nmax and not atom->nlocal or else these arrays may be of inconsistent size and communication can lead to data corruption
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2017-05-22 17:16:19 -04:00 |
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081910adbc
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do not try to free null communicators
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2017-05-22 17:15:14 -04:00 |
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7185db98b4
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NEBLongRange was incorrectly set to false by default. revert to true.
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2017-05-22 17:13:38 -04:00 |
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3fd91a239f
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avoid use '&&' and '||' instead of 'and' and 'or' for consistency
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2017-05-22 14:41:01 -04:00 |
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546aed7ccd
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plug some memory leaks
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2017-05-19 16:14:59 -04:00 |
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6ef79d3715
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silence several compiler warnings
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2017-05-19 15:13:19 -04:00 |
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c2bf3269ac
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formatting cleanup. combine 8 MPI_Allreduce() calls into 1
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2017-05-19 15:02:29 -04:00 |
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069f3e746b
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small formating changes
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2017-05-18 21:23:29 +02:00 |
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8daba01151
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some small formating change but does not work anymore
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2017-05-18 16:48:20 +02:00 |
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640edbc1d4
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added several features to the NEB
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2017-05-18 11:08:08 +02:00 |
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f6a819580c
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pair TIP4P bug fix for cutoffs >> box size
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2017-01-06 09:57:27 -07:00 |
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db0524278a
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Initializing pointers in PERI, QEQ and REPLICA
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2016-11-07 19:58:27 +01:00 |
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f511c177c6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15670 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-28 14:37:45 +00:00 |
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56b0856e2f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15661 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-09-27 21:16:33 +00:00 |
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354e20f431
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 20:04:06 +00:00 |
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8a10c55a3b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-21 19:39:28 +00:00 |
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aeb7fec23a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-12-02 02:15:39 +00:00 |
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7162cf032d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11024 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-11-19 15:22:17 +00:00 |
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67719c2cf2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11004 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-11-08 20:44:09 +00:00 |
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f37ae6cb74
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-06-28 19:06:37 +00:00 |
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ef9e700545
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-06 22:47:51 +00:00 |
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f884a7ec85
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7647 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-01 16:27:41 +00:00 |
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19e8c92a90
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-09-23 18:06:55 +00:00 |
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ad1023f10e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5893 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-04-04 19:26:05 +00:00 |
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fbb475b9cd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-03-25 21:13:51 +00:00 |
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c69f3aea57
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Added tad example
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5475 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-01-05 00:23:34 +00:00 |
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d5aa03447b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5457 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-01-04 19:12:58 +00:00 |
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47392a29d1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5312 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-11-24 16:24:37 +00:00 |
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86422df675
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Added potential gradient columns
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5117 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-10-23 00:05:44 +00:00 |
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f4f63949b6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4941 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-10-01 17:12:25 +00:00 |
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2e730cfbad
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4905 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2010-09-30 18:19:29 +00:00 |
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