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Commit Graph

9534 Commits

Author SHA1 Message Date
sjplimp
eef862ee1c Merge pull request #267 from akohlmey/pager-help 
use pager for help message, if connected to stdout
 2016-11-09 11:53:43 -07:00
sjplimp
0cc2fbf1d6 Merge pull request #266 from andeplane/IP_USER_OMP 
Initializing pointers in USER-OMP
 2016-11-09 11:52:05 -07:00
sjplimp
ae00666994 Merge pull request #265 from andeplane/IP_DIFF_DPD 
Initializing pointers in USER-DIFFRACTION and USER-DPD
 2016-11-09 11:51:53 -07:00
sjplimp
51b3b5fb35 Merge pull request #264 from andeplane/IP_SNAP_SRD 
Initialize pointers in SNAP and SRD
 2016-11-09 11:51:44 -07:00
sjplimp
176f2c3aa1 Merge pull request #263 from andeplane/IP_RIGID_SHOCK 
Initialize pointers in RIGID and SHOCK
 2016-11-09 11:51:36 -07:00
sjplimp
3f71bfb185 Merge pull request #262 from andeplane/IP_PERI_QEQ_REPLICA 
Initializing pointers in PERI, QEQ and REPLICA
 2016-11-09 11:51:25 -07:00
sjplimp
cf3ab51679 Merge pull request #261 from andeplane/IP_MISC_MOLECULE 
Initialized pointers in MISC and MOLECULE
 2016-11-09 11:51:09 -07:00
sjplimp
59922f894b Merge pull request #260 from andeplane/IP_MANYBODY_MC 
Initialize pointers in MANYBODY and MC
 2016-11-09 11:51:01 -07:00
sjplimp
5e2b9d8bf3 Merge pull request #259 from andeplane/IP_KSPACE 
Initialize pointers in KSPACE
 2016-11-09 11:50:50 -07:00
sjplimp
2d132cad6b Merge pull request #258 from andeplane/IP_GRANULAR 
Initialize pointers in GRANULAR
 2016-11-09 11:50:41 -07:00
sjplimp
ef6801f8bf Merge pull request #257 from andeplane/IP_CORESHELL 
Initialize pointers in CORESHELL
 2016-11-09 11:50:31 -07:00
sjplimp
c81a723642 Merge pull request #256 from andeplane/IP_BODY 
Initialized pointers in BODY
 2016-11-09 11:50:23 -07:00
sjplimp
f9eb2a99ce Merge pull request #255 from andeplane/IP_ASPHERE 
Initialize pointers in ASPHERE
 2016-11-09 11:50:11 -07:00
sjplimp
16a02ef27d Merge pull request #254 from andeplane/IP_root 
Initialized pointers in src folder
 2016-11-09 11:47:21 -07:00
Steve Plimpton
2c801320c2 fixed links in Section_intro.txt 2016-11-09 11:46:10 -07:00
Anders Hafreager
d20b32092e Building correct shortlists and removed rsq test in force loops 2016-11-08 18:57:27 +01:00
arielzn
cdb5d47e9f add FLERR argument to force->bounds() in born/coul/dsf 2016-11-08 18:24:54 +01:00
Steve Plimpton
a23b287a7a sync with SVN for creation of stable release 2016-11-08 09:05:50 -07:00
Steve Plimpton
31204aab6a sync with SVN 2016-11-08 08:57:51 -07:00
arielzn
667f4dfe28 pair style born/coul/dsf added with its coreshell version 2016-11-08 11:32:38 +01:00
Axel Kohlmeyer
21694ca3a8 improve help and it through a pager, when screen == stdout 2016-11-07 17:10:12 -05:00
Axel Kohlmeyer
9b910d5511 make name of the actual executable (i.e. arg[0]) accessible 2016-11-07 17:07:40 -05:00
Anders Hafreager
054ab6bff3 Initializing pointers in USER-OMP 2016-11-07 21:07:10 +01:00
Anders Hafreager
616420cda8 Initializing pointers in USER-DIFFRACTION and USER-DPD 2016-11-07 20:51:36 +01:00
Anders Hafreager
fb3ac9afba Initialize pointers in SNAP and SRD 2016-11-07 20:30:38 +01:00
Anders Hafreager
7cd7cda2d4 Initialize pointers in RIGID and SHOCK 2016-11-07 20:22:04 +01:00
Anders Hafreager
db0524278a Initializing pointers in PERI, QEQ and REPLICA 2016-11-07 19:58:27 +01:00
Anders Hafreager
1ff75eaba2 Initialized pointers in MISC and MOLECULE 2016-11-07 17:15:48 +01:00
Anders Hafreager
30dede867a Initialize pointers in MANYBODY and MC 2016-11-07 17:02:32 +01:00
Anders Hafreager
a5c6104d64 Initialize pointers in KSPACE 2016-11-07 16:54:59 +01:00
Anders Hafreager
c5869bdee2 Initialize pointers in GRANULAR 2016-11-07 16:33:50 +01:00
Anders Hafreager
e7a2c6b5d1 Initialize pointers in CORESHELL 2016-11-07 16:26:16 +01:00
Anders Hafreager
06959a9c59 Initialized pointers in BODY 2016-11-07 16:21:08 +01:00
Anders Hafreager
cd65d44d95 Initialize pointers in ASPHERE 2016-11-07 16:15:39 +01:00
Anders Hafreager
45f2e86dd6 NULLed ptrs in files 2016-11-07 16:07:37 +01:00
Anders Hafreager
f8226e8ae5 NULL ptrs in dump_custom and dump_image 2016-11-07 15:56:47 +01:00
Anders Hafreager
b221b15d24 NULLing ptrs in comm_brick and dump*.cpp 2016-11-07 15:50:18 +01:00
sjplimp
f0131393e0 Merge pull request #248 from akohlmey/collected-small-fixes 
collected small bugfixes and updates
 2016-11-04 10:58:42 -06:00
sjplimp
32e0a58343 Merge pull request #247 from akohlmey/bounds-error-with-code-line 
Propagate error error locations for a few more utility functions
 2016-11-04 10:58:14 -06:00
sjplimp
60908eeab4 Merge pull request #246 from akohlmey/manybody-short-neighbor-list 
Manybody short neighbor list
 2016-11-04 10:57:43 -06:00
sjplimp
8214555b29 Merge pull request #244 from ketankhare/patch-2 
Enable write_data for dihedral style fourier
 2016-11-04 10:57:20 -06:00
Steve Plimpton
f48b71f46b added examples/threebody, fix reaxc/speceies/kk 2016-11-04 10:56:04 -06:00
Axel Kohlmeyer
7d23a0737e add thorough checking for valid arguments to -partition or -p 2016-11-04 00:42:23 -04:00
Axel Kohlmeyer
02510ec321 add temporary force accumulation to local variables for vashishta styles 2016-11-02 22:32:30 -04:00
Axel Kohlmeyer
33140e5004 accumulate forces in temporary local variables for tersoff 2016-11-02 22:16:53 -04:00
Axel Kohlmeyer
639fb6f444 use local variables for more efficient force accumulation 2016-11-02 17:20:56 -04:00
Axel Kohlmeyer
b156771721 build short neighbor list for sw on based on ij parameters only 2016-11-02 17:09:32 -04:00
Axel Kohlmeyer
5d787f7f16 avoid tiny memory leak, when the restart command is specified multiple times 2016-11-01 21:39:12 -04:00
Axel Kohlmeyer
c8f4b55588 avoid uninitialized data for using ewald/disp with lj only 2016-11-01 16:48:30 -04:00
Axel Kohlmeyer
e13e4031cf avoid memory leak in pppm/disp/omp 2016-11-01 16:48:00 -04:00