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
cf77d882eb
Adding error checks for Kokkos-incompatible features
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14517 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-28 23:32:16 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
9a878cdd67
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 18:29:37 +00:00
3841dd58ca
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13931 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-21 22:55:12 +00:00
c85a42ab6d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13905 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-19 15:11:20 +00:00
6106843d57
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13467 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-05-15 16:51:23 +00:00
25b928b276
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13282 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-24 15:34:07 +00:00
c3e7b8587a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13257 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-18 23:34:41 +00:00
0ed5c699cc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13058 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-02-04 22:14:27 +00:00
e72afc5488
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12955 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-19 23:38:26 +00:00
dc5ad107ad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12373 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-27 17:44:05 +00:00
fe1ade5fad
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12231 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-07-30 14:59:20 +00:00
7b5846a386
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12131 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-14 19:34:09 +00:00
0de9e4252b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11701 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-04 16:40:17 +00:00
8f9b050dfc
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2014-03-17 22:14:28 +00:00
5bdd5c3c25
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11627 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-12 16:37:16 +00:00
f7a3672c36
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11620 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-10 16:04:47 +00:00
5e1d34a23d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11617 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-03-10 15:56:49 +00:00
52ec65d466
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10676 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-23 15:00:16 +00:00
a9230abf54
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10675 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-23 14:58:38 +00:00
7c306e8048
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10533 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-08-02 16:54:33 +00:00
b0007d45b7
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10199 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-29 21:27:42 +00:00
7a2e9ccd2c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10152 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 16:58:26 +00:00
679940817c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10151 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 16:56:27 +00:00
737e5e6c3d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10150 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-28 16:55:37 +00:00
b92fa00337
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10104 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-27 20:15:36 +00:00
451b01d769
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10035 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-06 14:55:08 +00:00
a1d1b9873a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10017 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-06-04 20:17:38 +00:00
da77d5e62a
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2013-04-03 16:52:29 +00:00
db2aafd8f4
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2013-03-06 17:17:22 +00:00
a746d1ce48
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9567 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2013-03-05 00:00:50 +00:00
8ac15dc83f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8976 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2012-10-19 15:34:11 +00:00
