44285f818f
more cleanup and respa code removal
2018-02-18 16:37:41 +01:00
98bcf51a45
there is no support for multi-cutoff r-RESPA in lj/cut/coul/wolf
2018-02-18 16:07:00 +01:00
65870843a5
fix typo in stride2() description in variable command docs reported by Jerome Guterl
2018-02-18 15:37:35 +01:00
c864e55adb
Lennard-Jones potential with Coulomb interactions accounted through Wolf summations
2018-02-18 14:20:59 +01:00
c4ea2f2b34
update long-range coulomb message formatting, so it fits better into other kspace output
2018-02-16 14:24:33 +01:00
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
3d12cff8a5
Merge branch 'patch-1' of https://github.com/evoyiatzis/lammps into collected-small-changes
2018-02-16 10:55:25 +01:00
b220b647d4
Update error.cpp
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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
a30ede80a6
avoid triggering misformatting of manual overview table with txt2html
2018-02-15 12:12:19 +01:00
2c4287630d
allow dynamics groups for fix nve/limit and fix temp/rescale
2018-02-15 05:17:15 -05:00
f8daea5f3e
make dihedrals and impropers header output consistent with bonds and angles
2018-02-15 05:13:59 -05:00
2aa693c46c
update authors list and packages from http://lammps.sandia.gov/authors.html
2018-02-15 05:06:54 -05:00
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
69f813b22e
fix up formatting of tutorials for PDF manual
2018-02-13 16:41:23 +01:00
b3693f891b
different style of AtC page headers that works well with html and pdf
2018-02-13 16:40:50 +01:00
1a213363f1
add group style to create an empty group directly
2018-02-13 14:54:30 +01:00
63714c7079
remove PDF-only .txt file from Sphinx documentation processing
2018-02-13 13:10:20 +01:00
60f411d655
update manual content list for recent updates
2018-02-13 12:47:36 +01:00
7b551bb594
add a short command overview page for the PDF manual only
2018-02-13 12:47:05 +01:00
b0d8fb2170
promote header levels for better formatting in pdf manual
2018-02-13 12:43:56 +01:00
44faa8e9f5
insert new toplevel text into USER-ATC docs, change header levels.
2018-02-13 12:43:32 +01:00
3ceec36b84
improve format
2018-02-13 12:38:48 +01:00
f890cdfb9e
correct formatting in fix atc docs
2018-02-13 11:44:07 +01:00
3a909e15ae
remove non-functional doxygen generated navigation header from AtC doc files
2018-02-13 11:43:52 +01:00
fcf552ffe1
Merge branch 'patch-4' of https://github.com/abbatux/lammps into collected-small-changes
2018-02-13 09:51:02 +01:00
378c5071bf
protect library interface from issuing lammps commands during run and minimize
2018-02-12 14:26:05 -05:00
776f588746
add support for UFM pair style support to OpenCL compilation makefile
2018-02-12 18:43:30 +01:00
a04a975d3a
add large nylon example for parallel validation, reformat doc page
2018-02-11 17:35:47 -07:00
b9eaf98702
avoid uninitialized memory access errors reports from valgrind with fix qeq
2018-02-11 17:09:06 +01:00
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
6efeab0f3a
avoid segfault when using a hash as map on an empty system
2018-02-10 20:40:02 +01:00
7e78738c73
patch 5Feb18
2018-02-09 14:26:21 -07:00
8a39ae8585
remove dead code
2018-02-09 17:32:42 +01:00
a6eb521468
strip off unwanted ^M characters
2018-02-09 17:32:32 +01:00
3528f9ca27
fix bugs in documentation and implementation of atom style mdpd
2018-02-09 15:19:01 +01:00
2e99e54e23
Merge branch 'patch-2' of https://github.com/amilumas/lammps into collected-small-changes
2018-02-09 14:44:11 +01:00
a0de2f27a5
avoid segfaults in USER-MESO by checking for required atom style flags
2018-02-08 19:15:09 +01:00
21fe88ffa8
remove dead code in various neighbor list related source files
2018-02-08 13:07:56 -05:00
996c62f4e0
fix bond/react: generalized classical chemical reactions
2018-02-07 21:58:05 -07:00
3d63c29abd
Merge pull request #2 from lammps/master
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rebase
2018-02-07 21:35:26 -07:00
b49806d36a
correct the logic for checking if fix is right
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previously had incorrect logic for checking if fix is acceptable
2018-02-07 16:35:49 -05:00
49745968f2
make link unambiguous so sphinx is not confused
2018-02-06 16:57:27 +01:00
f914da62e0
fix typo
2018-02-06 16:57:27 +01:00
669ae02a85
apply pattern to ignore OPT package sources
2018-02-06 16:57:27 +01:00
1d403b2aa3
Added warning to discourage use of group all and fixed some segfault cases
2018-02-05 13:29:14 -07:00
fa4c7fc664
Merge pull request #781 from wmbrownIntel/user-intel-2018u1p2
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USER-INTEL: Adding missing backslash for two Makefiles using Intel co…
2018-02-02 14:51:23 -07:00
401bfc52e1
Merge pull request #798 from akohlmey/always-use-internal-xdr
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Replace OS provided XDR support with bundled code
2018-02-02 14:47:40 -07:00
984fda5e78
Merge pull request #797 from akohlmey/multifile-restart-bugfix
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Address bug in multifile restart writing with step number included
2018-02-02 14:47:09 -07:00
196b3c81ef
Merge pull request #796 from akohlmey/create-bonds-sanity-check
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Sanity check on created/read-in bonds/angles/dihedrals/impropers
2018-02-02 14:46:46 -07:00
f4a79b4d8e
Merge pull request #794 from akohlmey/tersoff-fixes
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Consistent checking of Tersoff potential parameters
2018-02-02 14:46:11 -07:00
