jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity
14,358 Commits 9 Branches 198 Tags 1.1 GiB
Commit Graph

14358 Commits

Author SHA1 Message Date
Steve Plimpton e1d1c87656
Merge pull request #811 from akohlmey/check-latte-version 
Tiny update to fix latte for checking library version
 2018-02-21 10:54:58 -07:00
Axel Kohlmeyer bcef43c7d1 add code to check the ABI version of the LATTE library 2018-02-21 12:11:02 -05:00
Steve Plimpton aa1503b7e0
Merge pull request #800 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
Steve Plimpton d9d072df65
Merge pull request #809 from Jc11235/fix_neb_old_tangent_implementation 
added old tangent to fix_neb for AGNI potential
 2018-02-21 09:49:39 -07:00
Steve Plimpton a3cd600052
Merge pull request #786 from jrgissing/per_atom_prop_group 
per-atom property dynamic group
 2018-02-21 09:48:49 -07:00
Steve Plimpton 53fb7f4015
Merge pull request #810 from lammps/latte-error2 
2nd try on LATTE error returns, plus a couple minor doc edits
 2018-02-21 09:47:17 -07:00
Axel Kohlmeyer 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
Axel Kohlmeyer 911529ab24 correct typo 2018-02-21 08:43:33 +01:00
Axel Kohlmeyer a5a47899a3 make XDR support for dump style xtc compile on MacOSX 2018-02-20 22:10:21 +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
Steve Plimpton 9cf99ef479
Merge pull request #806 from vishalkenchan/new_pair_lj_cut_coul_wolf 
Lennard-Jones with Coulomb interactions accounted through Wolf sum
 2018-02-20 11:55:37 -07:00
Steve Plimpton 54740a0668
Merge pull request #804 from akohlmey/collected-small-changes 
Collected small changes for next patch release
 2018-02-20 11:54:24 -07:00
Axel Kohlmeyer 9f7b837f34 replace non-ASCII character 2018-02-20 17:18:56 +01:00
Jc112358 a8a38216ae added old tangent to fix_neb for AGNI potential 2018-02-20 10:06:24 -05:00
Axel Kohlmeyer 54dc73c771 correctly compute adjusted box lengths for triclinic boxes. code taken from topotools 2018-02-19 14:06:26 +01:00
Axel Kohlmeyer 7bd089aa6d fix typo 2018-02-19 14:05:50 +01:00
Axel Kohlmeyer 7ec4a5818d add USER-OMP versions of lj/cut/coul/wolf 2018-02-18 16:38:50 +01:00
Axel Kohlmeyer 44285f818f more cleanup and respa code removal 2018-02-18 16:37:41 +01:00
Axel Kohlmeyer 98bcf51a45 there is no support for multi-cutoff r-RESPA in lj/cut/coul/wolf 2018-02-18 16:07:00 +01:00
Axel Kohlmeyer 65870843a5 fix typo in stride2() description in variable command docs reported by Jerome Guterl 2018-02-18 15:37:35 +01:00
vishalkenchan c864e55adb Lennard-Jones potential with Coulomb interactions accounted through Wolf summations 2018-02-18 14:20:59 +01:00
Axel Kohlmeyer c4ea2f2b34 update long-range coulomb message formatting, so it fits better into other kspace output 2018-02-16 14:24:33 +01:00
Axel Kohlmeyer a641e40e79 use Error::message() instead of Error::warning() to report whether coulomb tables are used or not 2018-02-16 14:11:58 +01:00
Axel Kohlmeyer 3d12cff8a5 Merge branch 'patch-1' of https://github.com/evoyiatzis/lammps into collected-small-changes 2018-02-16 10:55:25 +01:00
Evangelos Voyiatzis b220b647d4
Update error.cpp 
When compiling with g++ (GCC) 4.4.7 20120313 (Red Hat 4.4.7-18) an error occurs: 
error.cpp: In member function ‘void Error::generate_error(unsigned int, std::string, std::string)’:
error.cpp:146: error: ‘exit’ was not declared in this scope
The fix is to include the #include <cstdlib> where the exit() function is decleared in the error.cpp file
 2018-02-16 10:49:08 +01:00
Axel Kohlmeyer a30ede80a6 avoid triggering misformatting of manual overview table with txt2html 2018-02-15 12:12:19 +01:00
Axel Kohlmeyer 2c4287630d allow dynamics groups for fix nve/limit and fix temp/rescale 2018-02-15 05:17:15 -05:00
Axel Kohlmeyer f8daea5f3e make dihedrals and impropers header output consistent with bonds and angles 2018-02-15 05:13:59 -05:00
Axel Kohlmeyer 2aa693c46c update authors list and packages from http://lammps.sandia.gov/authors.html 2018-02-15 05:06:54 -05:00
Axel Kohlmeyer 4210abfc79 bugifx for using compute chunk/atom with compress via rerun or right at the beginning of a run 2018-02-13 18:15:17 +01:00
Axel Kohlmeyer 69f813b22e fix up formatting of tutorials for PDF manual 2018-02-13 16:41:23 +01:00
Axel Kohlmeyer b3693f891b different style of AtC page headers that works well with html and pdf 2018-02-13 16:40:50 +01:00
Axel Kohlmeyer 1a213363f1 add group style to create an empty group directly 2018-02-13 14:54:30 +01:00
Axel Kohlmeyer 63714c7079 remove PDF-only .txt file from Sphinx documentation processing 2018-02-13 13:10:20 +01:00
Axel Kohlmeyer 60f411d655 update manual content list for recent updates 2018-02-13 12:47:36 +01:00
Axel Kohlmeyer 7b551bb594 add a short command overview page for the PDF manual only 2018-02-13 12:47:05 +01:00
Axel Kohlmeyer b0d8fb2170 promote header levels for better formatting in pdf manual 2018-02-13 12:43:56 +01:00
Axel Kohlmeyer 44faa8e9f5 insert new toplevel text into USER-ATC docs, change header levels. 2018-02-13 12:43:32 +01:00
Axel Kohlmeyer 3ceec36b84 improve format 2018-02-13 12:38:48 +01:00
Axel Kohlmeyer f890cdfb9e correct formatting in fix atc docs 2018-02-13 11:44:07 +01:00
Axel Kohlmeyer 3a909e15ae remove non-functional doxygen generated navigation header from AtC doc files 2018-02-13 11:43:52 +01:00
Axel Kohlmeyer fcf552ffe1 Merge branch 'patch-4' of https://github.com/abbatux/lammps into collected-small-changes 2018-02-13 09:51:02 +01:00
Axel Kohlmeyer 378c5071bf protect library interface from issuing lammps commands during run and minimize 2018-02-12 14:26:05 -05:00
Axel Kohlmeyer 776f588746 add support for UFM pair style support to OpenCL compilation makefile 2018-02-12 18:43:30 +01:00
Axel Kohlmeyer b9eaf98702 avoid uninitialized memory access errors reports from valgrind with fix qeq 2018-02-11 17:09:06 +01:00
Axel Kohlmeyer afd39eb9b8 correctly represent, that the molecule summary refers to the largest type number and not the number of types 2018-02-11 16:17:24 +01:00
Axel Kohlmeyer 6efeab0f3a avoid segfault when using a hash as map on an empty system 2018-02-10 20:40:02 +01:00
Steven J. Plimpton 7e78738c73 patch 5Feb18 2018-02-09 14:26:21 -07:00
Axel Kohlmeyer 8a39ae8585 remove dead code 2018-02-09 17:32:42 +01:00
Axel Kohlmeyer a6eb521468 strip off unwanted ^M characters 2018-02-09 17:32:32 +01:00