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dbc55a403f
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overhaul of fix ipi to be more consistent with LAMMPS programming conventions
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2014-08-12 11:33:59 -04:00 |
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e2352387fb
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some clarification of domain socket name. ifdef out include files on windows
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2014-08-11 18:09:17 -04:00 |
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76a61445d8
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add fix ipi for path integrals via python frontend
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2014-08-11 16:07:31 -04:00 |
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2d5428bee0
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minor corrections to GLE code from michele ceriotti
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2014-08-11 15:51:53 -04:00 |
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1093ff46f1
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delete unused variables and reduce compiler warnings
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2014-08-09 20:23:09 -04:00 |
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4c79bce7f1
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
src/USER-OMP/msm_cg_omp.cpp
src/USER-OMP/pppm_disp_tip4p_omp.cpp
src/USER-OMP/pppm_tip4p_omp.cpp
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2014-08-09 20:10:12 -04:00 |
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0a782cc31d
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include faster adapted logarithm
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2014-08-08 18:48:47 -04:00 |
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eb0e123dbe
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12294 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-08 22:01:33 +00:00 |
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b7e6d76f38
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12286 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-08 20:36:32 +00:00 |
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c1e12f9508
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12285 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-08 17:55:44 +00:00 |
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fa56793bdc
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
Resolved Conflicts:
src/KSPACE/pair_lj_cut_tip4p_long.cpp
src/KSPACE/pppm.cpp
src/molecule.cpp
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2014-08-08 11:26:44 -04:00 |
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cb8a838a63
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remove changes left behind from GLE merge
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2014-08-08 11:25:04 -04:00 |
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9026afed5c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12284 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-08 14:25:15 +00:00 |
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1ff3afc54c
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Fixed double-counting of bonds and dihedrals for self-bonded atoms
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12282 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-07 17:58:04 +00:00 |
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9947eb748f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12281 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-07 16:00:15 +00:00 |
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1541a02bc6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12276 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-07 14:23:22 +00:00 |
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a049550eed
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12275 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-07 14:23:19 +00:00 |
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3f3446e8dd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12274 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-07 14:23:14 +00:00 |
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4a197537c0
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
Resolved Conflicts:
doc/Manual.html
doc/Manual.txt
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2014-08-07 08:24:10 -04:00 |
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fd51169908
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12269 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 23:34:03 +00:00 |
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d8728db35a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12268 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 23:31:11 +00:00 |
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f58ea4fdc0
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12267 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 23:30:26 +00:00 |
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ad4d9d88b8
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include optimized matrix-matrix multiplication
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2014-08-06 18:59:47 -04:00 |
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edb0fc0def
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12263 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 22:27:06 +00:00 |
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0e4940441e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12262 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 20:56:34 +00:00 |
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2861c9dfd3
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12261 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 19:22:24 +00:00 |
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ce4bea7aac
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replace unsigned long with int and simplify C reinit.
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2014-08-06 13:18:49 -04:00 |
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231e0f2383
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use LAMMPS internal number parsing with error handling
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2014-08-06 13:17:49 -04:00 |
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2f8e551ce1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12260 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 17:17:13 +00:00 |
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bec3e62241
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12259 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 16:51:54 +00:00 |
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3e41b24e06
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12258 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 16:49:29 +00:00 |
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d0a2f7f57a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12257 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 16:47:29 +00:00 |
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6bd64d5aab
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12256 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 16:23:15 +00:00 |
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f50d366df7
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12255 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 16:16:32 +00:00 |
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583c7de117
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12254 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 16:09:46 +00:00 |
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2cca373515
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12253 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-06 16:07:54 +00:00 |
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e16fe9807f
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2014-08-06 09:12:22 -04:00 |
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a9495cb7f0
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12252 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-05 23:56:57 +00:00 |
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cb9c3fbd11
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12251 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-05 22:34:08 +00:00 |
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c61878282f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-05 22:34:05 +00:00 |
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17db9f469b
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fix segfault when reading multi-file restarts
this is the proposed change that fixes the crash report
from bart vorselaars on LAMMPS users 2014-08-05
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2014-08-05 16:54:25 -04:00 |
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a67fb36bab
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add test for invalid box dimension to demystify PPPM out of range errors
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2014-08-05 12:10:24 -04:00 |
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1be31f63ce
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2014-08-05 09:04:43 -04:00 |
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57b8a339eb
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clean up reading of C matrix and fix missing scaling bug
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2014-08-05 01:51:31 -04:00 |
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8821eb0518
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cleaned up code some. doesn't seem to fully work yet.
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2014-08-05 01:14:23 -04:00 |
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2056624858
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remove trailing whitespace
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2014-08-04 22:23:31 -04:00 |
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5e98c4a3e6
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some simple cleanup and correction to C++ style and syntax
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2014-08-04 22:21:41 -04:00 |
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ff39614926
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import updated GLE fix from michele ceriotti
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2014-08-04 22:17:04 -04:00 |
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f5fa324eb6
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Merge branch 'lammps-icms' into cle-orig
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2014-08-04 21:39:35 -04:00 |
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cbed68e0e6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12249 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-08-04 23:51:41 +00:00 |
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