dd3b0bfffd
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2016-08-28 06:42:16 -04:00
236241b100
sync with Git
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15518 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-27 23:09:15 +00:00
4f49acf903
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15511 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-27 22:40:37 +00:00
18d05e04a2
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15509 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-27 22:37:35 +00:00
90e6032f97
new fix flow/gauss command
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15508 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-27 22:18:45 +00:00
e017b33898
small cleanup and generalization of fix flow/gauss
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- remove unused or unneeded class members
- make the code compatible with per-atom masses
- test for and abend in case of an invalid group mass
2016-08-27 17:32:56 -04:00
84d0bed33b
enforce C or POSIX locale in all shell scripts and turn of enforced global grep options
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(cherry picked from commit c570bf26e0
2016-08-27 10:34:28 -04:00
1825f12c29
address issues detected by coverity scan
2016-08-26 01:35:58 -04:00
9f1759481b
correct include files format and add missing string.h
2016-08-23 13:24:32 -04:00
6c927a419d
revised fix_flow_gauss
2016-08-23 10:11:07 -06:00
2e7404c96c
revised fix_flow_gauss
2016-08-23 09:38:20 -06:00
3309e9d3ba
revised fix_flow_gauss
2016-08-23 09:33:47 -06:00
0369d79c39
change pair_coeff syntax for lj/sf/dipole/sf to be backward compatible and trigger error when using an old executable
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also print warning about incomplete single() method, when used
2016-08-09 10:28:16 -04:00
ae691ab786
import updated pair lj/sf/dipole/sf files from sam genheden
2016-08-09 09:33:15 -04:00
ddd85f006c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-27 14:04:56 +00:00
9670f5dedf
Remove the long_14* files, not relevant for this feature branch
2016-07-27 09:09:28 +01:00
b928f98006
Added optimised pair_lj_* code from master
2016-07-26 15:22:08 +01:00
1c084bc4e5
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2016-07-16 07:08:54 -04:00
eb78022b5a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15318 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-15 22:35:36 +00:00
9998d7f66d
integrate dihedral style spherical provided by andrew jewett
2016-07-12 11:49:21 -04:00
d55f968432
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-17 23:48:15 +00:00
5adc1859a1
Merge branch 'respa-for-fixes' into lammps-icms
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add support for selecting RESPA level for (some) fixes.
This closes #88 .
2016-06-16 17:53:42 -04:00
10e934b016
cleanup for fix ttm/mod
2016-06-16 17:52:27 -04:00
101a1a459a
add respa level support to a large number of fixes
2016-06-16 17:48:57 -04:00
7b8a96ee8c
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2016-06-01 06:35:25 -04:00
876b033ea8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:33:07 +00:00
0a01592d0a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15070 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 14:49:26 +00:00
068898765a
second round of making per-atom allocations consistent.
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now all sections that dimension per-atom local arrays to atom->nmax
will also *test* for atom->nmax and thus we avoid potential segfaults
in all cases where atom->nlocal or atom->nlocal+atom->nghost are 0.
it doesn't make sense to test for these if the arrays are dimensioned
to atom->nmax afterwards anyway.
2016-05-13 15:10:26 -04:00
4c07a99a7a
make certain, that per atom storage is consistently allocated for per-atom computes
2016-05-13 12:04:47 -04:00
997099253b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14911 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-30 18:07:04 +00:00
d0696ed79c
fix minor issues flagged by gcc 6.1
2016-04-28 12:07:29 -04:00
6bc6d45116
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14901 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-28 14:49:38 +00:00
0d4d950ce0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14898 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-28 14:47:48 +00:00
45d25c6154
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14705 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-01 20:42:04 +00:00
a3b0234a6a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14704 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-01 20:41:58 +00:00
dd11c888af
remove redundant entry
2016-02-29 13:54:23 +01:00
33a3c821d1
Integrated pair_style morse/smooth/linear from stefan paquay in USER-MISC
2016-02-28 14:26:51 +01:00
445807e1f3
Merge remote branch 'lammps-ro/master' into lammps-icms
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Resolved Conflicts:
doc/Manual.txt
2016-01-26 18:18:44 +01:00
49051197a9
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14494 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-25 23:04:56 +00:00
f6f88c2f28
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14455 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-15 19:40:18 +00:00
f7e17e97e8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14379 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-17 15:46:12 +00:00
bb6de06eca
dead code removal
2015-12-16 12:26:34 -05:00
5568b56ef2
add check to fix SRP to print a warning, if it is pre-empted by other fixes
2015-12-15 08:59:18 -05:00
e7d896a459
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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# Resolved Conflicts:
# doc/Manual.txt
# doc/improper_distance.txt
# doc/pair_mdf.txt
# python/lammps.py
# src/MANYBODY/pair_polymorphic.cpp
# src/MANYBODY/pair_polymorphic.h
2015-12-10 06:29:32 -05:00
93919c35bf
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14338 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 22:38:18 +00:00
21260340e4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14317 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 17:30:15 +00:00
a473a42a9c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14308 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-09 16:59:47 +00:00
8446b8cc1b
Merge branch 'srp-refactor' into lammps-icms
2015-12-08 14:57:56 -05:00
4f2c55d12e
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2015-12-08 14:57:44 -05:00
9e4bb887aa
include bugfixes from tim sirk for pair srp to complete refactoring
2015-12-08 14:55:20 -05:00
