5221ac2d55
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
6dff29bb9c
remove files that were added in error last summer by a pull request
2018-03-28 13:52:07 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
94a923191a
more whitespace cleanup
2018-03-15 22:02:02 -04:00
77efd3dfb3
Merge pull request #813 from akohlmey/correct-neighbor-build
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Make default argument for virtual method Neighbor::build() explicit
2018-02-22 08:48:06 -07:00
99d5957a01
make default argument of virtual function Neighbor::build() explicit
2018-02-22 08:42:36 -05:00
cf3887c5e0
default arguments on polymorph/pure methods can lead to unexpected overloading in derived classes
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argument for Integrate::setup() made explicit
2018-02-22 07:53:58 -05:00
a672874186
Update comment
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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
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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
53e4ee4f2d
need to re-init timers after initial setup
2017-09-25 23:20:42 -04:00
a500048c9c
remove bogus version of temper/npt command
2017-09-17 19:25:22 -04:00
6aa756968d
Temper_NPT and example
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New function that allows for parallel tempering (replica exchange) in MD in LAMMPS in the isothermal-isobaric ensemble (NPT)
Similar to temper which works in the canonical (NVT) ensemble.
An example is included that uses temper_npt
2017-08-18 15:21:49 -04:00
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
4002dce639
restore explicit NAN constants in output
2017-05-22 22:39:52 -04:00
c801cdd81f
some more formatting cleanup in fix neb
2017-05-22 22:33:14 -04:00
9008a31190
more formatting cleanup
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This cleans up and simplifies the neb command code some more
2017-05-22 21:55:55 -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
f73fd0625d
rename nall class member to numall to avoid confusion with the common convention nall = atom->nlocal+atom->nghost
2017-05-22 17:14:38 -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
49dd9449b8
fix gcmc updates from Aidan, trimming of output for replica commands
2017-04-11 08:35:09 -06:00
7dd60f9737
Fix typos in src files
2017-03-05 21:03:40 -05:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
ae5764beac
added functionity to lib interface
2016-12-13 16:22:17 -07:00
5ff5bc2a6c
avoid issues detected by coverity scan
2016-11-28 21:34:35 -05:00
db0524278a
Initializing pointers in PERI, QEQ and REPLICA
2016-11-07 19:58:27 +01:00
f9a9e27f5a
add error location propagation to atom->set_mass() and atom->check_mass()
2016-10-26 16:01:40 -04:00
1a10857244
make PRD code compatible with -DLAMMPS_BIGBIG
2016-10-19 10:43:25 -04:00
a315dcda9b
remove dead code
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(cherry picked from commit 7f0994aac0
2016-09-29 15:13:46 -04:00
6897cc803f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15671 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-28 22:29:06 +00:00
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
f280bd32a6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15647 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-26 23:34:26 +00:00
53eac4431d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15646 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-26 23:32:16 +00:00
876b033ea8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:33:07 +00:00
eb8fdc4ab6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-15 16:08:22 +00:00
