e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
a672874186
Update comment
...
Clarify the comment as to why this else branch was added and what this represents.
2018-02-21 10:04:13 +01:00
a8a38216ae
added old tangent to fix_neb for AGNI potential
2018-02-20 10:06:24 -05:00
9a71efc5d5
fix neb bugfix from Emile Maras
...
NEB was not working fine when using multiple proc
per replica and the keywords last/efirst or last/efirst/middle
I have corrected this in the enclosed fix_neb.cpp
I also slightly modified the nudging for this free end so that
it would be applied only when the target energy is larger than
the energy. Anyway if the target energy is lower than the energy,
the replica should relax toward the target energy without adding
any nudging.
I also modified the documentation according to this change.
2017-12-13 15:19:46 -05:00
be25a7d9a4
updated comment for fix neb by steve
2017-08-08 20:37:20 -04:00
d2610d9e7c
minor changes to NEB doc pages and examples
2017-06-20 08:19:23 -06:00
8988b692a3
modified the documentation, first and last freeend can have different spring constants
2017-06-19 16:30:42 +02:00
c97415aefa
corrected the initial free end
2017-06-19 14:57:39 +02:00
9b9f6d6fe2
USER-INTEL upgrade from M Brown
2017-06-16 16:56:28 -06:00
e03cc99467
made the command options more lammps standard style
2017-06-02 23:42:16 +02:00
c904cfb8bc
removed a bug in fix_neb.cpp which prevented the freeend to work properly, plus added an example for the neb freeend
2017-05-29 15:49:04 +02:00
c801cdd81f
some more formatting cleanup in fix neb
2017-05-22 22:33:14 -04:00
62601678cd
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
2017-05-22 17:16:19 -04:00
081910adbc
do not try to free null communicators
2017-05-22 17:15:14 -04:00
7185db98b4
NEBLongRange was incorrectly set to false by default. revert to true.
2017-05-22 17:13:38 -04:00
3fd91a239f
avoid use '&&' and '||' instead of 'and' and 'or' for consistency
2017-05-22 14:41:01 -04:00
546aed7ccd
plug some memory leaks
2017-05-19 16:14:59 -04:00
6ef79d3715
silence several compiler warnings
2017-05-19 15:13:19 -04:00
c2bf3269ac
formatting cleanup. combine 8 MPI_Allreduce() calls into 1
2017-05-19 15:02:29 -04:00
069f3e746b
small formating changes
2017-05-18 21:23:29 +02:00
8daba01151
some small formating change but does not work anymore
2017-05-18 16:48:20 +02:00
640edbc1d4
added several features to the NEB
2017-05-18 11:08:08 +02:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
db0524278a
Initializing pointers in PERI, QEQ and REPLICA
2016-11-07 19:58:27 +01:00
f511c177c6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15670 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-28 14:37:45 +00:00
56b0856e2f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15661 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-27 21:16:33 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
8a10c55a3b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14139 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 19:39:28 +00:00
aeb7fec23a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12814 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-12-02 02:15:39 +00:00
7162cf032d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11024 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-19 15:22:17 +00:00
67719c2cf2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11004 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-11-08 20:44:09 +00:00
f37ae6cb74
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 19:06:37 +00:00
ef9e700545
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-06-06 22:47:51 +00:00
f884a7ec85
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7647 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-02-01 16:27:41 +00:00
19e8c92a90
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-09-23 18:06:55 +00:00
ad1023f10e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5893 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-04-04 19:26:05 +00:00
fbb475b9cd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-03-25 21:13:51 +00:00
c69f3aea57
Added tad example
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5475 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-01-05 00:23:34 +00:00
d5aa03447b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5457 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2011-01-04 19:12:58 +00:00
47392a29d1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5312 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-11-24 16:24:37 +00:00
86422df675
Added potential gradient columns
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5117 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-10-23 00:05:44 +00:00
f4f63949b6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4941 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-10-01 17:12:25 +00:00
2e730cfbad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4905 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2010-09-30 18:19:29 +00:00
