Diffusion lammps (efficient_neuronet) History

lammps/src
efficient_neuronet10435ca8dcc7743c7c75707…

Jun 20 2016

HADRESS_NEW_REVISION
10435ca8dcc7
·MaziarHeidari on Jun 20 2016, 17:49.
HADRESS_NEW_REVISION
e707236bf733
·MaziarHeidari on Jun 20 2016, 17:46.

Apr 29 2016

fix one-line bug introduced by mods to fix property/atom
284e4a1b1249
·Axel Kohlmeyer on Apr 29 2016, 16:20.
remove XTC package, now that its contents have surfaced in MISC
acde2db77df1
·Axel Kohlmeyer on Apr 29 2016, 13:24.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
2228887ceca9
·Axel Kohlmeyer on Apr 29 2016, 13:21.

Apr 28 2016

add support for per atom mass to fix property/atom
27a5902ed273
·Axel Kohlmeyer on Apr 28 2016, 22:59.
clean up some logic in AIREBO splines
2aa298287097
·Axel Kohlmeyer on Apr 28 2016, 19:38.
fix minor issues flagged by gcc 6.1
d0696ed79cb6
·Axel Kohlmeyer on Apr 28 2016, 18:07.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14905 f3b2605a-c512-4ea7…
51f82750bf29
·sjplimp on Apr 28 2016, 17:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14902 f3b2605a-c512-4ea7…
19122f203ea3
·sjplimp on Apr 28 2016, 16:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14901 f3b2605a-c512-4ea7…
6bc6d4511603
·sjplimp on Apr 28 2016, 16:49.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14898 f3b2605a-c512-4ea7…
0d4d950ce0c2
·sjplimp on Apr 28 2016, 16:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14897 f3b2605a-c512-4ea7…
71926fe3d539
·sjplimp on Apr 28 2016, 16:46.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
6c776aefc07b
·Axel Kohlmeyer on Apr 28 2016, 12:32.

Apr 27 2016

make reax/c better at handling large systems on 64-bit machines, where a "long…
7bb334a86bd8
·Axel Kohlmeyer on Apr 27 2016, 22:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14895 f3b2605a-c512-4ea7…
5f86c15dd224
·sjplimp on Apr 27 2016, 16:56.
bugfix from Axel
05d35188c708
·stamoor on Apr 27 2016, 16:03.
adjust compute temp/partial behavior as suggested by aidan
c5f83fc7dda6
·Axel Kohlmeyer on Apr 27 2016, 15:34.
remove standalone mersenne twister implementation.
4aade6189e35
·Axel Kohlmeyer on Apr 27 2016, 15:34.
unlike with other manybody potential, all processes in reax/c read the…
de6e697fffdc
·Axel Kohlmeyer on Apr 27 2016, 14:47.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
52aa90b7e416
·Axel Kohlmeyer on Apr 27 2016, 12:16.
need to properly initialize ke_target or valgrind gets very unhappy
7b0034cb7a8f
·Axel Kohlmeyer on Apr 27 2016, 12:02.
fix typo and handle fix nphug/omp correctly
79be5c4f8a21
·Axel Kohlmeyer on Apr 27 2016, 12:00.
Fixing restart error
579b61641ec8
·stamoor on Apr 27 2016, 01:00.
must initialize member variable noinit before use in write_restart
2a3cca356824
·Axel Kohlmeyer on Apr 27 2016, 00:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14890 f3b2605a-c512-4ea7…
cab3fef91326
·sjplimp on Apr 27 2016, 00:37.
Fixing compile error
0da53bb3e391
·stamoor on Apr 27 2016, 00:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14888 f3b2605a-c512-4ea7…
92b45d01631e
·sjplimp on Apr 27 2016, 00:10.

Apr 26 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14885 f3b2605a-c512-4ea7…
b3732e76f83d
·sjplimp on Apr 26 2016, 22:58.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14883 f3b2605a-c512-4ea7…
5d6b6a0a0ac6
·sjplimp on Apr 26 2016, 22:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14882 f3b2605a-c512-4ea7…
d004bfef608d
·sjplimp on Apr 26 2016, 21:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14881 f3b2605a-c512-4ea7…
e7363b47640b
·sjplimp on Apr 26 2016, 21:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14880 f3b2605a-c512-4ea7…
325295bfaa4f
·sjplimp on Apr 26 2016, 20:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14877 f3b2605a-c512-4ea7…
e405f015f93b
·sjplimp on Apr 26 2016, 20:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14876 f3b2605a-c512-4ea7…
4314ef01f60b
·sjplimp on Apr 26 2016, 20:32.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14874 f3b2605a-c512-4ea7…
a7ce7207f916
·sjplimp on Apr 26 2016, 20:27.
Fixing Kokkos compile errors
e6ba3ccd3333
·stamoor on Apr 26 2016, 18:12.
correct logic for detecting illegal x/y/z-flag arguments for compute…
8092a1adc1a7
·Axel Kohlmeyer on Apr 26 2016, 14:59.
properly account for global translation DOFs
94106ade6f74
·Axel Kohlmeyer on Apr 26 2016, 14:52.

Apr 25 2016

adjust morse/soft to existing code, update docs. still incomplete.
25bdc7b59505
·Axel Kohlmeyer on Apr 25 2016, 20:21.
add support for dynamic groups; skip step if group mass is zero.
1c55eb456989
·Axel Kohlmeyer on Apr 25 2016, 13:40.

Apr 23 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
30e8ae9e1ba8
·Axel Kohlmeyer on Apr 23 2016, 12:17.
implement a write_coeff command to complement the recent nocoeff hacks
4482096c7b68
·Axel Kohlmeyer on Apr 23 2016, 05:09.
update colvars to version of 2016-04-20
5f0578f95a42
·Axel Kohlmeyer on Apr 23 2016, 02:50.

Apr 22 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14869 f3b2605a-c512-4ea7…
baf8ad52e560
·sjplimp on Apr 22 2016, 19:54.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14868 f3b2605a-c512-4ea7…
08271a02000f
·sjplimp on Apr 22 2016, 19:54.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14862 f3b2605a-c512-4ea7…
912ee9621af4
·sjplimp on Apr 22 2016, 17:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14861 f3b2605a-c512-4ea7…
f2a4058415cc
·sjplimp on Apr 22 2016, 17:56.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14860 f3b2605a-c512-4ea7…
f70a764d5ceb
·sjplimp on Apr 22 2016, 17:55.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14859 f3b2605a-c512-4ea7…
a4af037d1de0
·sjplimp on Apr 22 2016, 17:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14858 f3b2605a-c512-4ea7…
6b0a181facb8
·sjplimp on Apr 22 2016, 17:44.
apply bugfix for neighbor list flag to package omp
ec9977f78821
·Axel Kohlmeyer on Apr 22 2016, 14:50.
whitespace cleanup
5a06ec954c0c
·Axel Kohlmeyer on Apr 22 2016, 04:36.
angles are internally stored in radians. add conversion to and from it.
5745142ecc1c
·Axel Kohlmeyer on Apr 22 2016, 04:18.
use the variable name coeffflag consistently for nocoeff flag
60129c7cd16f
·Axel Kohlmeyer on Apr 22 2016, 03:17.
add nocoeff flag to read_data which temporarily replaces the current styles…
016a144c3c19
·Axel Kohlmeyer on Apr 22 2016, 03:12.
rename "nocoeffs" flag to "nocoeff" to be consistent with write_data
122523c51d32
·Axel Kohlmeyer on Apr 22 2016, 03:12.

Apr 21 2016

add nocoeff flag to all zero styles to allow them to ignore coefficients, so…
460fd73a52d6
·Axel Kohlmeyer on Apr 21 2016, 23:42.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
df8af5e1d75b
·Axel Kohlmeyer on Apr 21 2016, 12:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14857 f3b2605a-c512-4ea7…
2ce937a07090
·sjplimp on Apr 21 2016, 01:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14856 f3b2605a-c512-4ea7…
95c1623665e7
·sjplimp on Apr 21 2016, 01:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14855 f3b2605a-c512-4ea7…
93bc5c8be6c8
·sjplimp on Apr 21 2016, 00:46.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14854 f3b2605a-c512-4ea7…
99209263b541
·sjplimp on Apr 21 2016, 00:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14853 f3b2605a-c512-4ea7…
83cd2e5932ef
·sjplimp on Apr 21 2016, 00:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14852 f3b2605a-c512-4ea7…
778165ed4bd6
·sjplimp on Apr 21 2016, 00:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14851 f3b2605a-c512-4ea7…
6bab5880f529
·sjplimp on Apr 21 2016, 00:13.

Apr 20 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14850 f3b2605a-c512-4ea7…
cc11bb9de8eb
·sjplimp on Apr 20 2016, 23:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14849 f3b2605a-c512-4ea7…
268d59866f0a
·sjplimp on Apr 20 2016, 22:48.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14848 f3b2605a-c512-4ea7…
b1ab6b98e61a
·sjplimp on Apr 20 2016, 21:37.

Apr 19 2016

Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
891263b86813
·Axel Kohlmeyer on Apr 19 2016, 12:21.

Apr 18 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14843 f3b2605a-c512-4ea7…
17fd6b2345a6
·sjplimp on Apr 18 2016, 16:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14840 f3b2605a-c512-4ea7…
b595eb9d0e59
·sjplimp on Apr 18 2016, 16:00.

Apr 16 2016

whitespace cleanup
6e216b344dcf
·Axel Kohlmeyer on Apr 16 2016, 20:47.
use generic byte order preprocessor detection for fast math routines
9297032ed4e1
·Axel Kohlmeyer on Apr 16 2016, 20:43.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
fb4577b4e6e5
·Axel Kohlmeyer on Apr 16 2016, 12:29.
Merge branch 'coul-long-gpu-fixed' of https://github.com/ndtrung81/lammps into…
dc0734b3f70e
·Axel Kohlmeyer on Apr 16 2016, 10:40.
Fixed bugs in coul/long/gpu
9c6c7b2d0cba
·ndtrung on Apr 16 2016, 07:26.

Apr 15 2016

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14837 f3b2605a-c512-4ea7…
7a0c8f23d9bb
·sjplimp on Apr 15 2016, 18:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14835 f3b2605a-c512-4ea7…
e18f5a903bba
·sjplimp on Apr 15 2016, 18:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14834 f3b2605a-c512-4ea7…
552da3c342d7
·sjplimp on Apr 15 2016, 18:21.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7…
eb8fdc4ab680
·sjplimp on Apr 15 2016, 18:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14828 f3b2605a-c512-4ea7…
32509da72196
·sjplimp on Apr 15 2016, 18:06.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
d24c22860829
·Axel Kohlmeyer on Apr 15 2016, 12:11.
make certain that "nevery" flags have sane values
f81130561eb4
·Axel Kohlmeyer on Apr 15 2016, 11:47.

Apr 14 2016

add storage for global pRNG settings
b2b94ec64511
·Axel Kohlmeyer on Apr 14 2016, 22:56.
friend is no longer needed
1da78251350c
·Axel Kohlmeyer on Apr 14 2016, 22:55.
Adding set method in pair for Kokkos
3e4ce842ff0a
·stamoor on Apr 14 2016, 19:51.
Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
f7c3c74bbcca
·Axel Kohlmeyer on Apr 14 2016, 12:19.

Apr 13 2016

Fixing Kokkos default values
e564fc4de3bf
·stamoor on Apr 13 2016, 23:38.

Apr 12 2016

add dipole/chunk command following the implementation of measure dipole in VMD
b984e055bfcb
·Axel Kohlmeyer on Apr 12 2016, 22:17.
include hidden "noinit" flag for write_restart
03f0298a1300
·Axel Kohlmeyer on Apr 12 2016, 14:27.

Apr 11 2016

correctly handle the case of nmaxint being initialized to -1
3476356bdca4
·Axel Kohlmeyer on Apr 11 2016, 20:29.
avoid segfault due to using a class after it was deleted
aaea1726ebd5
·Axel Kohlmeyer on Apr 11 2016, 02:07.

Apr 8 2016

give info whether coulomb tables or analytical erfc() is used
fab6f20c36ca
·Axel Kohlmeyer on Apr 8 2016, 21:20.
provide info about hybrid sub-styles
e2f132180325
·Axel Kohlmeyer on Apr 8 2016, 21:19.
rename exp2_fast() to exp2_x86(), since it is meant for x86 mostly
c2b65e40f643
·Axel Kohlmeyer on Apr 8 2016, 21:19.
use higher precision constant in computing ewald tables.
48e13f8684b8
·Axel Kohlmeyer on Apr 8 2016, 20:23.
refactoring and extending special math functions for faster accurate erfc() in…
0038fc1d977f
·Axel Kohlmeyer on Apr 8 2016, 17:48.
minor cleanups for colvars. update to version 2016-04-08.
266c2476556c
·Axel Kohlmeyer on Apr 8 2016, 15:43.
import colvars code with multi-thread support
5a26b927bcff
·Axel Kohlmeyer on Apr 8 2016, 15:30.

lammps/srcefficient_neuronet10435ca8dcc7743c7c75707…

Jun 20 2016

Apr 29 2016

Apr 28 2016

Apr 27 2016

Apr 26 2016

Apr 25 2016

Apr 23 2016

Apr 22 2016

Apr 21 2016

Apr 20 2016

Apr 19 2016

Apr 18 2016

Apr 16 2016

Apr 15 2016

Apr 14 2016

Apr 13 2016

Apr 12 2016

Apr 11 2016

Apr 8 2016

lammps/src
efficient_neuronet10435ca8dcc7743c7c75707…