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997 Commits

Author SHA1 Message Date
Steven J. Plimpton b2d1332d46 change proc count to color for MPI_Comm_split 2018-08-02 14:47:20 -06:00
Axel Kohlmeyer d877a12e0c Merge branch 'fix_xrd_histo' of https://github.com/king-michael/lammps into collected-small-fixes 2018-08-01 13:57:56 +02:00
Michael King c8be5a3f2d change ave/histo to ave/histo/weight 2018-08-01 11:11:18 +02:00
julient31 28993d9823 Commit JT 072618 
- improvements documentation (dmi and exchange)
- correction error cross product in pair_spin_dmi.cpp
- implementation mech. part in pair_spin_dmi.cpp
- correction in all pairs: init_one for [j][i] couples
- correction in atom_vec_spin.cpp: index error in read_data
- some improvements in pair_spin_dmi.cpp and pair_spin_magelec.cpp
 2018-07-27 12:00:15 +02:00
sergeylishchuk 7cae80b6d8 Merge https://github.com/lammps/lammps 
more changes to ATM source and doc file
 2018-07-26 11:42:53 +01:00
Steven J. Plimpton b2c75cc0b9 enable LAMMPS/VASP coupling to work w/out using VASP 2018-07-24 17:29:52 -06:00
Steven J. Plimpton a4dbac63d3 more updates to the new MESSAGE package 2018-07-24 17:22:15 -06:00
Steven J. Plimpton ab1cc706cc change syntax of standard C include files 2018-07-24 11:55:56 -06:00
Rene Halver ae2d43031b added pressure output, to compare results with global virial (with internal PPPM) 2018-07-23 16:25:02 -06:00
Rene Halver a90e019ec7 updated ScaFaCoS examples, added open-boundary Hammersley distributed sphere and charged cloud near a charged wall examples 2018-07-23 16:13:15 -06:00
Steven J. Plimpton 2f55981224 new MESSAGE package for client/server/coupling 2018-07-23 15:58:33 -06:00
Steve Plimpton 5c21d2aff9
Merge pull request from ndtrung81/body-dem 
Discrete element models for the BODY package
 2018-07-20 14:37:41 -06:00
Rene Halver 5c934cdb6f fixed examples to work with charged molecular restriction and new kspace call format 2018-07-20 10:40:29 -06:00
Steven J. Plimpton b0c9fde1dd more changes from Steve 2018-07-18 15:32:03 -06:00
Steven J. Plimpton 843b96e8dd more changes to new polygon/hedron docs and command names 2018-07-18 08:49:42 -06:00
Steven J. Plimpton d4385ade15 more changes to ATM source and doc file 2018-07-16 11:22:22 -06:00
Steven J. Plimpton e7f4e059cf convert to KSspace style rather than fix 2018-07-13 16:46:06 -06:00
Sergey Lishchuk b461967e91 Updated documentation and source 2018-07-13 20:45:06 +01:00
Sergey Lishchuk bf5fbc92df Updated documentation and source 2018-07-13 20:18:53 +01:00
Rene Halver cdf091f228 fixed an error in the scafacos example (added missing keyword tolerance) 2018-07-13 08:37:29 -06:00
Gareth Tribello c442166ded Tidied up example directory for PLUMED 2018-07-12 16:22:40 +01:00
Gareth Tribello 6d9face1ec Added documentation describing PLUMED package installation 2018-07-12 12:26:09 +01:00
Gareth Tribello 4d5635a3c4 Fixed virial contribution from PLUMED 2018-07-10 16:01:45 +01:00
julient31 9d5dc561ca Commit1 JT 070918 
- created README in examples/SPIN
- modified doc/src/set.txt to define 'spin' and 'spin/random' keywords
 2018-07-10 09:44:14 -04:00
Steven J. Plimpton 13338bf8cb small changes to Trung body files 2018-07-09 16:15:15 -06:00
Steven J. Plimpton 3a824b3a4b mods to Sergey's files 2018-07-09 14:16:46 -06:00
Rene Halver f698e37bf2 merged latest version of CMakeLists.txt with custom one (adding USER-SCAFACOS) 2018-07-09 13:41:35 -06:00
Rene Halver 400ae72267 added tolerance to the example 2018-07-09 13:18:28 -06:00
Rene Halver b259de95d2 fix for ScaFaCoS library 2018-07-09 13:00:52 -06:00
Sergey Lishchuk 7260bb58e1 Added Axilrod-Teller manybody potential 2018-07-04 11:03:30 +01:00
Gareth Tribello 7f5a83cb1d Added first go at checks on PLUMED interface to LAMMPS 2018-07-02 17:04:19 +01:00
Gareth Tribello b299bfa821 Started adding tests on PLUMED interface 2018-07-02 13:58:38 +01:00
Gareth Tribello 2c5f2a6683 Added running example of PLUMED + LAMMPS 
Not sure if this has been done correctly.  I add both the input and the output
 2018-07-02 10:22:23 +01:00
Gareth Tribello 9b44529591 Added an example 2018-06-29 17:46:51 +01:00
Steve Plimpton 6bd5a3d69b
Merge pull request from julient31/spin_origin 
Spin origin
 2018-06-27 16:58:27 -06:00
Steve Plimpton 8e77be0848
Merge pull request from lammps/latte-tweak2 
small changes to last LATTE PR, including xControl to upper case
 2018-06-27 16:44:25 -06:00
Axel Kohlmeyer d3b83885d1 make SPIN package examples consistent with other examples and add reference logs 2018-06-27 14:06:56 -04:00
Axel Kohlmeyer 244963aa19 fix incorrect scaling of emag bug 2018-06-27 12:29:34 -04:00
Axel Kohlmeyer 6008cee6aa ...and replace with symbolic links 2018-06-26 16:02:56 -04:00
Axel Kohlmeyer f33a2c982c remove redundant potential files 2018-06-26 16:01:54 -04:00
Steve Plimpton 8e14143908
Merge pull request from PabloPiaggi/pair_entropy 
Pair entropy fingerprint
 2018-06-26 13:16:09 -06:00
PabloPiaggi f36e1a2cdc Changed default deltabin from 2 to 3 2018-06-26 13:06:04 +02:00
Steven J. Plimpton 49a91db0b2 small changes to last LATTE PR, including xControl to upper case 2018-06-25 17:43:31 -06:00
Steve Plimpton 5e48565761
Merge pull request from cnegre/newsystem 
Added newsystem flag to be passed to latte
 2018-06-25 17:20:57 -06:00
julient31 06b3209ad8 Commit JT 062518 2018-06-25 09:56:39 -06:00
PabloPiaggi 9108306c11 Shorter entropy/atom example 2018-06-24 00:36:09 +02:00
PabloPiaggi 86519ce213 Rename compute to entropy/atom 2018-06-24 00:25:07 +02:00
Christian F. A. Negre dc132c8bf1 Added newsystem flag to be passed to latte 2018-06-21 15:40:20 -06:00
Steven J. Plimpton cbfb751e92 made latte.in compatible with v1.1.1 and updated log files 2018-06-21 11:10:29 -06:00
Christian F. A. Negre 37b901eadb Added boxrel example and simplified latte.in 2018-06-19 11:12:28 -06:00
Axel Kohlmeyer 4a88f53d22 adjust input files for changed paths 2018-06-18 19:17:25 -04:00
Axel Kohlmeyer b2e6863d93 add reference log file. 2018-06-15 17:01:26 -04:00
Trung Nguyen f5e9b1e021 Added example input for fix wall rounded/polygon 2018-05-29 23:59:58 -05:00
Trung Nguyen 1fbd4fffd4 Updated rounded/polygon example 2018-05-29 23:50:43 -05:00
Trung Nguyen d4cca615fb Refactored pair body rounded/polyhedron so that kernel_force() can be derived for other styles 2018-05-29 23:42:03 -05:00
julient31 6457e5eedb Commit1 JT 052918 modifs files 2018-05-29 14:51:21 -06:00
Trung Nguyen 6438cffa57 Added examples for body rounded/polygon 2018-05-26 13:39:43 -05:00
Trung Nguyen dd3278ea07 Added examples for body rounded/polygon and rounded/polyhedron 2018-05-24 23:54:50 -05:00
julient31 5f0e6d0aa7 Commit JT2 052418 2018-05-24 12:55:39 -06:00
PabloPiaggi e550f5120b Updated docs 2018-05-22 12:44:40 +02:00
julient31 1641f78e3e Merge from lammps master 2018-05-21 16:06:53 -06:00
Axel Kohlmeyer 1f193e02e0 update to c++ style include header syntax 2018-05-21 16:49:00 -04:00
PabloPiaggi 124641dc8a Examples - new local option 2018-05-18 15:13:48 +02:00
julient31 437e854741 Commit JT 051118 before CEA 2018-05-11 15:24:26 -06:00
Steve Plimpton 7fed6c7e4c
Merge pull request from craabreu/master 
Computation of forces/torques on rigid bodies moved to post_force
 2018-05-07 14:39:10 -06:00
Axel Kohlmeyer d203118286 update rigid body reference outputs. add bodyforces early examples 2018-05-07 14:19:50 -04:00
Steve Plimpton a7c9418629
Merge pull request from jrgissing/bond_react_final_touches 
bond/react final touches
 2018-05-07 10:37:47 -06:00
Axel Kohlmeyer 9d9d7cb9ed update example log files 2018-05-06 11:10:40 -04:00
jrgissing 916ed71760 fix bond/react final touches 2018-05-06 00:34:03 -06:00
Axel Kohlmeyer f9f8e2bdbe update USER-BOCS example to match LAMMPS style and include reference logs 2018-05-05 11:43:05 -04:00
Axel Kohlmeyer 735bceb468 Merge branch 'master' into USER-BOCS 2018-05-05 10:21:21 -04:00
Axel Kohlmeyer 81293b0fda changes to integrate USER-BOCS into LAMMPS and to closer follow the LAMMPS programming/documentation style 2018-05-05 10:21:11 -04:00
Axel Kohlmeyer c9d41178d8 update logfiles and adjust some example inputs to be consistent 2018-05-03 23:37:01 -04:00
Steve Plimpton eeee2d3026
Merge pull request from jrgissing/fix_bond_react 
Fix bond react
 2018-05-03 14:16:46 -06:00
Axel Kohlmeyer 53cc609c4c make filenames comply with LAMMPS conventions and add reference log files 2018-05-03 16:03:37 -04:00
Axel Kohlmeyer b5b70b429f update log files for SNAP package examples to reflect current state of keywords. 2018-05-03 13:00:24 -04:00
Michael DeLyser ed3f8d4b3f
Update methanol.lmp 2018-05-02 11:28:44 -04:00
julient31 392816a807 Commit JT 042418 
- adding the README
- some corrects pair_spin*.cpp/h
 2018-04-26 15:26:31 -06:00
julient31 1b8669c620 Commit JT 042018, new spin/precession and pair/spin (peru virtual) 2018-04-26 15:26:31 -06:00
julient31 ce80d1a3ea Commit JT 041618 
Enabling multiple exchange interactions
 2018-04-26 15:26:31 -06:00
julient31 8709f6044b Commit modifs before release 2 (04/02/18) 2018-04-26 15:26:31 -06:00
julient31 a315599bac Commit modifs before release 1 (03/26/18) 2018-04-26 15:26:31 -06:00
julient31 08bc115380 Commit before meeting 032218 2018-04-26 15:26:13 -06:00
julient31 65b7e43a91 Examples and docs 2018-04-26 15:25:23 -06:00
julient31 2a3b93ca3d First commits last version doc 2018-04-26 15:21:41 -06:00
julient31 e4c6c46b4c Commit JT 010318 (before APS) 2018-04-26 15:21:41 -06:00
julient31 7990826ca2 Commit JT 021518 2018-04-26 15:21:41 -06:00
julient31 fa499ff95d Commit JT 021318 2018-04-26 15:21:41 -06:00
julient31 86cfbb3010 Delete in.spin.read_data 2018-04-26 15:15:16 -06:00
julient31 f409f4ff53 Commit JT 021318 2018-04-26 15:02:15 -06:00
julient31 eab737a45c Delete Co_PurjaPun_2012.eam.alloy 2018-04-26 15:01:43 -06:00
julient31 b422480002 Commit JT 021318 2018-04-26 15:01:43 -06:00
julient31 3d18f55155 commit JT 020818 
- adding files for doc and reorg.
 2018-04-26 15:01:43 -06:00
julient31 6490ee46b7 Commit JT 020618 
- Documentation
- Memory leaks solved
 2018-04-26 14:58:43 -06:00
julient31 642c8f9859 Commit JT 020518 
Begin work documentation
 2018-04-26 14:58:43 -06:00
julient31 755bda2275 Commit JT 020118 2018-04-26 14:58:43 -06:00
julient31 05a7e5011f Commit JT 012318 2018-04-26 14:58:43 -06:00
julient31 3abb7f0eaf Commit JT 011718 
Correction bug in fix/integration/spin
 2018-04-26 14:58:43 -06:00
julient31 5b93fc6a27 Commit JT 011617 2018-04-26 14:58:43 -06:00
julient31 1e096d77ef Commit JT 011518 2018-04-26 14:58:43 -06:00
araven 38e940a392 beautyfy shell script 2018-04-26 14:58:43 -06:00
araven 7cc62f4234 minor updates on examples/SPIN 2018-04-26 14:58:43 -06:00
araven 01f378d265 minor updates on examples/SPIN 2018-04-26 14:58:43 -06:00
julient31 ab200cff06 - linked list in the integration algorithm 
- new version of the coord2sector function
- possible to read_data a spin .data file
 2018-04-26 14:58:43 -06:00
julient31 5fe0b0a2cc Delete in.cobalt_dev 2018-04-26 14:58:42 -06:00
julient31 6df54ac3ec Delete in.cobalt_SD 2018-04-26 14:58:42 -06:00
julient31 1e9d91bd8f Delete in.co_magnetomech 2018-04-26 14:58:42 -06:00
julient31 749336ae1f Delete in.kagome 2018-04-26 14:58:42 -06:00
julient31 148d26d943 Delete in.cobalt 2018-04-26 14:58:42 -06:00
julient31 2bfd30f7d7 Delete in.BFO 2018-04-26 14:58:42 -06:00
julient31 f4bb33de4b Memory corrections 2018-04-26 14:58:42 -06:00
julient31 49f0a7a89a New MPI algorithm (still to be checked) 2018-04-26 14:58:42 -06:00
julient31 f1182df776 Commit MPI algorithm 2018-04-26 14:58:42 -06:00
araven 1828274a99 new vmd shell to prepare vmd runs 2018-04-26 14:58:42 -06:00
araven 813343928a moving files into proper directories 2018-04-26 14:58:42 -06:00
julient31 f5ff30df83 Changes for coupling magnetomech: 
- hybrid_overlay friend with fix_nve_spin
- modif of the allocation of pair classes in fix_nve_spin
- modif input file for hybrid/overlay eam - spin/pair
- new file for cobalt eam potentials
 2018-04-26 14:58:41 -06:00
julient31 45ea7b3cc7 First version of the spin tutorial (2) 
Examples (example/SPIN), for BFO and Co
 2018-04-26 14:58:41 -06:00
MICHAEL ROBERT DELYSER c5e884fb41 USER-BOCS 2018-04-26 09:34:47 -04:00
Axel Kohlmeyer 4fa95de91c update logfiles for gcmc example inputs 2018-04-04 12:33:48 -04:00
Axel Kohlmeyer 24e0ca5377 avoid warning about group all 2018-04-04 12:28:20 -04:00
Aidan Thompson d1356c1d76 Made ndof dynamic for temperature fixes and computes 2018-04-03 15:07:04 -06:00
Axel Kohlmeyer 5a341bee09 minor cleanup in docs and updated log files for kolmogorov/crespi/full 2018-03-23 06:42:04 -04:00
Axel Kohlmeyer c398eb6b57 update kolmogorov-crespi examples 2018-03-22 19:42:07 -04:00
Axel Kohlmeyer 8de7c449fc refactor code and examples to match LAMMPS conventions. whitespace cleanup. shorten examples. 2018-03-22 19:31:41 -04:00
oywg11 6415befb5b Add more examples 2018-03-14 16:30:54 +02:00
oywg11 bbb2a6d641 Finally updated the github tutorial 2018-03-13 17:43:25 +02:00
Axel Kohlmeyer fcfbdb13ab provide new reference outputs for various reaxff examples 2018-03-08 18:10:28 -05:00
Axel Kohlmeyer 52446eed6d make fix bond/react example inputs more similar to other input examples in LAMMPS 2018-03-03 19:34:31 -05:00
Jacob Gissinger 3b90f60064
Merge pull request from lammps/master 
rebase
 2018-02-24 23:49:27 -07:00
jrgissing 7d1de34533 gatherv fix, doc updates 2018-02-24 22:49:28 -07:00
Axel Kohlmeyer 3787b89447 re-add compressed data file (was hidden by .gitignore) 2018-02-22 02:31:25 -05:00
Steve Plimpton aa1503b7e0
Merge pull request from athomps/fix_gcmc_segfault_fix 
Added warning to discourage use of group all and fixed some segfault …
 2018-02-21 09:50:22 -07:00
Axel Kohlmeyer daae906162 move fix bond/react examples and compress large data file 2018-02-21 10:30:35 +01:00
Steven J. Plimpton c399b75dec 2nd try on LATTE error returns, plus a couple minor doc edits 2018-02-20 12:52:12 -07:00
jrgissing a04a975d3a add large nylon example for parallel validation, reformat doc page 2018-02-11 17:35:47 -07:00
Axel Kohlmeyer a6eb521468 strip off unwanted ^M characters 2018-02-09 17:32:32 +01:00
jrgissing 996c62f4e0 fix bond/react: generalized classical chemical reactions 2018-02-07 21:58:05 -07:00
Aidan Thompson 1d403b2aa3 Added warning to discourage use of group all and fixed some segfault cases 2018-02-05 13:29:14 -07:00
Axel Kohlmeyer 3e0cb9b463 rename examples to match usual naming conventions and add reference output. 2018-02-01 18:56:10 +01:00
Hendrik Heenen f7e2bf239f Added MOF-FF src, doc and example files 2018-01-21 11:40:48 +01:00
Steve Plimpton bf48f3e240
Merge pull request from mkanski/ci-ReaxFF 
Modification of ReaxFF
 2018-01-16 13:04:20 -07:00
Steven J Plimpton 21ff4407ab update of COUPLE/simple examples 2018-01-16 10:48:38 -07:00
Stan Moore b374813104 Add reax example 2018-01-16 08:50:30 -07:00
mkanski e26c170679 Added example and tabulated close-range correction 2018-01-09 15:08:08 +01:00
Steve Plimpton 1bd9e175e9
Merge pull request from akohlmey/collected-bugfixes-and-updates 
Collected bugfixes and updates for the next patch release
 2018-01-08 09:20:18 -07:00
Axel Kohlmeyer 46217db8a5 make python functions examples more complete by adding exception handling and initializing variables 2018-01-06 12:56:42 -05:00
Richard Berger 2a131d1416 Merge remote-tracking branch 'upstream/master' into fix_python_move 2017-12-15 13:56:54 -05:00
Richard Berger bcc5f49d0b Rename fix python to fix python/invoke 2017-12-15 13:53:04 -05:00
Richard Berger 950bfb84a9 Clean up after renaming back to fix python/move 2017-12-15 13:27:27 -05:00
Richard Berger 4d725c3153 Revert "Rename fix python/move to move/python" 
This reverts commit 4d915dba08.
 2017-12-15 13:17:12 -05:00