79f9ede38a
print warning when using pair_write on EAM pair style
2020-01-16 16:51:32 -05:00
3525c13653
need to make certain, that cvflag_atom is always initialized
2019-11-19 16:36:09 -05:00
6b94126f67
change flag name in pair.h: cntratmstressflag -> centroidstressflag
2019-11-13 18:37:48 +09:00
3258a14923
initial support for par-atom centroid virial in pair styles
2019-11-11 18:46:59 +09:00
9a849a4d4f
Merge branch 'master' into master
2019-08-19 15:55:39 -06:00
226e68a784
Rename Pair::pairTensor() => Pair::hessian_twobody()
2019-07-12 22:42:23 -04:00
256531a29a
put implementation header first for all remaining main folder source files
2019-07-03 19:34:13 -04:00
11708c8f96
continue cleaning up include files based on IWYU
2019-07-02 15:10:52 -04:00
ef1b62a422
rename single2nd => single_hessian
2019-07-01 20:44:03 -04:00
7a56a4be24
add option to pair_modify to explicitly turn off F dot r
2019-06-21 14:18:18 -04:00
87e6fda820
Merge remote-tracking branch 'upstream/master'
2019-06-19 18:52:47 -04:00
622cfd5718
Add single2nd_enable flag for Pair
2019-06-14 14:12:09 -04:00
56ae35fb1a
Address feedback on PR #1503
2019-06-12 13:09:33 -04:00
a696b26301
Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin
...
Conflicts:
src/SPIN/pair_spin_exchange.cpp
src/atom.cpp
src/pair.cpp
2019-04-19 15:02:25 -06:00
26c40a262d
Merge remote-tracking branch 'upstream/master'
2019-03-29 11:46:28 -04:00
2fa6e913ef
Merge branch 'master' into gran_mods
2019-03-28 11:46:44 -04:00
3cc740b9d3
handle granular specific pair style flags consistently and make sure they are never accessed uninitialized
2019-03-28 11:46:04 -04:00
de893c8cdd
Merge remote-tracking branch 'upstream/master'
...
Conflicts:
doc/src/compute.txt
2019-03-27 10:05:04 -04:00
2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes
...
Collected small changes for the next patch release
2019-03-25 13:15:45 -04:00
1e8ccb1774
initialize setflag and cutsq pointers to NULL, so they are not accessed uninitialized by accident
2019-03-22 04:54:06 -04:00
06a57dd659
use ev_unset for all pair styles
2019-03-13 17:49:16 +01:00
eaf2ca9c84
Merge pull request #1272 from lammps/utility-functions
...
Add library of utility functions to make LAMMPS code simpler and more consistent.
This is the first part of multiple pull requests that will add some more of these functions and will apply them to more of LAMMPS.
2019-02-13 16:30:46 +01:00
b417cfda9b
removed dead code and reduce compiler warnings about unused parameters
2019-02-03 11:36:41 -05:00
bb36e6e3c8
implement some examples for using the utils::strmatch() function and use it for inexact Force::pair_match()
2019-02-01 12:23:06 +01:00
b34dac41c2
port documentation spelling fixes to comments or strings in source code.
2018-11-19 16:15:24 -05:00
3367a408b2
Add single2 method to Pair that can compute and return the Hessian matrix
2018-11-08 12:03:24 -05:00
e9bc939098
Fix more unused parameter warnings ( #1076 )
2018-08-23 12:22:44 -06:00
5e287033f7
Commit1 JT 081618
...
- converted pppm_spin for long range spin-spin interactions
- modified kspace, pair,and pair_hybrid to add spinflag
2018-08-16 10:13:18 -06:00
1d9ad55796
changes to Errors and Python doc pages
2018-07-25 14:10:00 -06:00
fa5ecf88a5
change error->all to error->warning on pair style restartinfo bug
2018-06-01 16:13:05 -04:00
cf3095e938
document restartinfo bug message, add check to Pair::write_restart as well
2018-05-31 19:02:03 -04:00
5daf1fe0d4
remove deprecated 'register' keyword. closes #922
2018-05-18 17:43:18 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
5cdc6097f4
abort with an error when a pair style incorrectly advertises a restart ability
2018-03-19 18:25:18 -04:00
27553283c3
fix bug with pair_modify <style> compute not triggering the correct global change
2017-08-11 08:28:37 -04:00
3f297382ac
Revert "do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and division by zero errors"
...
This reverts commit a04711b21f
2017-07-14 22:41:59 -04:00
a04711b21f
do not allow pairwise cutoffs <= 0.0. avoids undefined behavior and division by zero errors
2017-07-14 13:49:28 -04:00
e084d4dad6
print warnings in Pair::init() only on MPI rank 0
2017-07-14 13:48:21 -04:00
b01143102d
refactoring of USER-TALLY computes to handle sparse and hybrid systems
...
with sparse and hybrid systems, Pair::ev_tally() may not be called on
every processor and thus the computes in USER-TALLY may hang during
reverse communication because of the error->all() call after checking
whether callback from Pair::ev_tally() has been called at least once.
To address this cleanly, a second callback function needs to be added,
which is run during Pair::ev_setup() and will now handle all memory
re-allocation and clearing of accumulators, just like it is done for
regular tallied data.
2017-06-12 22:12:12 -04:00
683023d820
Adding alloc flag to ev_setup
2017-03-08 12:36:23 -07:00
eaf7ed7707
Print error if pair_write does not get correct number of arguments
2017-03-02 21:25:27 -08:00
782a328080
avoid memory leaks when using kspace solvers for lennard-jones
2016-11-01 14:55:13 -04:00
c46be7db62
changes to imbalance weight factors
2016-10-05 10:33:39 -06:00
3ceaf974f8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15344 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-21 23:18:44 +00:00
85cb6786e0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15264 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-06 14:54:27 +00:00
04e401ae4b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15080 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:20:32 +00:00
f70a764d5c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14860 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-22 15:55:54 +00:00
13c5549009
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14809 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-07 21:12:44 +00:00
70aa37e4c8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-15 15:26:57 +00:00
753429e654
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14555 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-04 21:09:19 +00:00
