Diffusion lammps (master) History

lammps/src
mastereceb8f15cf21cd356abdae3…

Jul 16 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13604 f3b2605a-c512-4ea7…
eceb8f15cf21
·sjplimp on Jul 16 2015, 00:56.

Jul 15 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13602 f3b2605a-c512-4ea7…
d23e550aab1a
·sjplimp on Jul 15 2015, 23:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13601 f3b2605a-c512-4ea7…
f7bc08d83d39
·sjplimp on Jul 15 2015, 23:29.
Made small change to how fix_species affects neighbor frequency
062a3575b6c3
·athomps on Jul 15 2015, 18:53.
Remove unused ngroup calc
dba2abcba35b
·athomps on Jul 15 2015, 18:36.

Jul 14 2015

Slight tweaks to Kokkos Makefiles
f393d0160a66
·stamoor on Jul 14 2015, 23:37.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13587 f3b2605a-c512-4ea7…
e60fcd98f503
·sjplimp on Jul 14 2015, 22:13.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13586 f3b2605a-c512-4ea7…
fb119579ef6f
·sjplimp on Jul 14 2015, 22:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13585 f3b2605a-c512-4ea7…
639c39f38a15
·sjplimp on Jul 14 2015, 22:04.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13584 f3b2605a-c512-4ea7…
7c2f518e8d0d
·sjplimp on Jul 14 2015, 22:02.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13579 f3b2605a-c512-4ea7…
ca4fa347b359
·sjplimp on Jul 14 2015, 19:39.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13575 f3b2605a-c512-4ea7…
dd450680a851
·sjplimp on Jul 14 2015, 19:24.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13574 f3b2605a-c512-4ea7…
ba5cad5641c2
·sjplimp on Jul 14 2015, 19:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13573 f3b2605a-c512-4ea7…
233c6521dc3a
·sjplimp on Jul 14 2015, 19:20.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13572 f3b2605a-c512-4ea7…
476ff262c754
·sjplimp on Jul 14 2015, 18:00.

Jul 13 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13568 f3b2605a-c512-4ea7…
ac35671f8a49
·sjplimp on Jul 13 2015, 17:00.

Jul 10 2015

Fixing Kokkos memory bug
c210fae87d70
·stamoor on Jul 10 2015, 00:46.
Fixing Kokkos bug with restarts
42ef87755e82
·stamoor on Jul 10 2015, 00:44.

Jul 9 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13561 f3b2605a-c512-4ea7…
5501c07f732f
·sjplimp on Jul 9 2015, 00:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13558 f3b2605a-c512-4ea7…
2e1c8137c4fe
·sjplimp on Jul 9 2015, 00:23.

Jul 8 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13548 f3b2605a-c512-4ea7…
7a4fbd49f87d
·sjplimp on Jul 8 2015, 17:03.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13546 f3b2605a-c512-4ea7…
d434e66be22a
·sjplimp on Jul 8 2015, 16:50.
Enabled Coulombic pair styles without energy_full
e52b320061bd
·athomps on Jul 8 2015, 06:06.
Only root process calls potential_date
0210c456536c
·athomps on Jul 8 2015, 06:04.
Added protection against using charges without full_energy
c368b5f9889d
·athomps on Jul 8 2015, 01:50.

Jul 7 2015

Changed algorithm for generating rotation axis
8749c91a3ce8
·athomps on Jul 7 2015, 20:41.
Fixed problem with image flags in attempt_molecule_insertion_full() and cleaned…
f03b5a8036fa
·athomps on Jul 7 2015, 18:43.

Jul 6 2015

Added DATE reporting for parameter file
217fdbc36076
·athomps on Jul 6 2015, 19:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13521 f3b2605a-c512-4ea7…
5622ae88b41f
·sjplimp on Jul 6 2015, 16:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13518 f3b2605a-c512-4ea7…
a60a08840398
·sjplimp on Jul 6 2015, 16:04.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13515 f3b2605a-c512-4ea7…
9d3ab0f52f62
·sjplimp on Jul 6 2015, 15:53.

Jul 3 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13512 f3b2605a-c512-4ea7…
ccfea31ae52b
·sjplimp on Jul 3 2015, 01:10.

Jul 2 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13510 f3b2605a-c512-4ea7…
050244f229df
·sjplimp on Jul 2 2015, 16:26.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13507 f3b2605a-c512-4ea7…
5db1b37955a6
·sjplimp on Jul 2 2015, 02:48.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13501 f3b2605a-c512-4ea7…
65f55e702397
·sjplimp on Jul 2 2015, 02:39.

Jul 1 2015

Fixing small Kokkos bug
a67cb068562f
·stamoor on Jul 1 2015, 23:52.
Small bug fix for Kokkos charmm pair styles
fe0bf706ece1
·stamoor on Jul 1 2015, 21:56.
Fixing small bug in run-style verlet split
afd2f6bde817
·stamoor on Jul 1 2015, 17:54.
Fixing small bug in Kokkos pair styles with long-range Coulombics
721b312498d6
·stamoor on Jul 1 2015, 17:51.

May 21 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13484 f3b2605a-c512-4ea7…
43d738e168b2
·sjplimp on May 21 2015, 21:10.

May 18 2015

Added inside_nonperiodic()
f110488db006
·athomps on May 18 2015, 23:08.
Switched some inside() checks to inside_nonperiodic() checks
d9be5d7d63d3
·athomps on May 18 2015, 23:06.
Added error message to list
bff094784db4
·athomps on May 18 2015, 18:04.

May 16 2015

Added inside box check for fix_gcmc moves
26c09979f3b0
·athomps on May 16 2015, 01:09.
Added inside box check for fix_gcmc moves
aef75ace77e7
·athomps on May 16 2015, 00:41.

May 15 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13472 f3b2605a-c512-4ea7…
7c5320e342d7
·sjplimp on May 15 2015, 21:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13469 f3b2605a-c512-4ea7…
8177dd7612fa
·sjplimp on May 15 2015, 19:25.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13467 f3b2605a-c512-4ea7…
6106843d57af
·sjplimp on May 15 2015, 18:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13464 f3b2605a-c512-4ea7…
c3fd41010d41
·sjplimp on May 15 2015, 18:33.

May 14 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13460 f3b2605a-c512-4ea7…
09581bb143a6
·sjplimp on May 14 2015, 16:42.

May 12 2015

Added intra_energy keyword
d2f90c7e0c6d
·athomps on May 12 2015, 01:16.
Added group keywords to fix gcmc, fixed destructor
720490cfa461
·athomps on May 12 2015, 00:16.

May 8 2015

Added group keywords to fix gcmc
0c0441b870a0
·athomps on May 8 2015, 21:59.
Added group keywords to fix gcmc
5779fc409753
·athomps on May 8 2015, 19:21.
Added group keywords to fix gcmc
73a87e7923d4
·athomps on May 8 2015, 17:55.

Apr 30 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13449 f3b2605a-c512-4ea7…
606e83152883
·sjplimp on Apr 30 2015, 19:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13448 f3b2605a-c512-4ea7…
45b935ead3f4
·sjplimp on Apr 30 2015, 19:33.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13447 f3b2605a-c512-4ea7…
8d99bf477938
·sjplimp on Apr 30 2015, 16:31.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13446 f3b2605a-c512-4ea7…
b56841770858
·sjplimp on Apr 30 2015, 16:10.

Apr 28 2015

Made formulas even more obvious
fa0f5d01559a
·athomps on Apr 28 2015, 18:54.
Made formulas a little more obvious
189e6df16e34
·athomps on Apr 28 2015, 17:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13437 f3b2605a-c512-4ea7…
b665182eb5b2
·sjplimp on Apr 28 2015, 16:11.
Corrected error in etail and ptail
a6c0fb87e205
·athomps on Apr 28 2015, 02:16.
Corrected error in etail and ptail
5a88d7477a46
·athomps on Apr 28 2015, 02:01.

Apr 27 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13434 f3b2605a-c512-4ea7…
e416658ad0a0
·sjplimp on Apr 27 2015, 18:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13432 f3b2605a-c512-4ea7…
45ca7c3df5c1
·sjplimp on Apr 27 2015, 18:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13431 f3b2605a-c512-4ea7…
f3b21a9ca31b
·sjplimp on Apr 27 2015, 17:36.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13430 f3b2605a-c512-4ea7…
51d6ecbae9fe
·sjplimp on Apr 27 2015, 16:34.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13429 f3b2605a-c512-4ea7…
19e272943a16
·sjplimp on Apr 27 2015, 16:34.

Apr 19 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13422 f3b2605a-c512-4ea7…
c45f9271c8b4
·sjplimp on Apr 19 2015, 01:45.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13420 f3b2605a-c512-4ea7…
7573dc429403
·sjplimp on Apr 19 2015, 01:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13419 f3b2605a-c512-4ea7…
ebb392abc29b
·sjplimp on Apr 19 2015, 01:38.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13418 f3b2605a-c512-4ea7…
2a4b310a95d9
·sjplimp on Apr 19 2015, 01:38.

Apr 16 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13414 f3b2605a-c512-4ea7…
0b11e52d30fc
·sjplimp on Apr 16 2015, 17:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13413 f3b2605a-c512-4ea7…
8df457d1efcd
·sjplimp on Apr 16 2015, 17:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13412 f3b2605a-c512-4ea7…
74350d06dacf
·sjplimp on Apr 16 2015, 16:32.

Apr 15 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13411 f3b2605a-c512-4ea7…
08ce833afd3e
·sjplimp on Apr 15 2015, 15:40.

Apr 12 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13406 f3b2605a-c512-4ea7…
e0c5baa8957b
·sjplimp on Apr 12 2015, 01:52.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13404 f3b2605a-c512-4ea7…
12d466fc3bc0
·sjplimp on Apr 12 2015, 01:41.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13402 f3b2605a-c512-4ea7…
4ae6abbea54f
·sjplimp on Apr 12 2015, 01:17.

Apr 9 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13399 f3b2605a-c512-4ea7…
6aae3ac7b1b6
·sjplimp on Apr 9 2015, 19:47.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13398 f3b2605a-c512-4ea7…
1ac9a2d26699
·sjplimp on Apr 9 2015, 15:51.

Apr 6 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13397 f3b2605a-c512-4ea7…
de291fcc389d
·sjplimp on Apr 6 2015, 17:15.

Apr 3 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13390 f3b2605a-c512-4ea7…
0051472c6a2e
·sjplimp on Apr 3 2015, 18:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13388 f3b2605a-c512-4ea7…
c23200cfc00c
·sjplimp on Apr 3 2015, 18:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13386 f3b2605a-c512-4ea7…
14614ea58bf0
·sjplimp on Apr 3 2015, 18:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13385 f3b2605a-c512-4ea7…
3a0aa84dc4f5
·sjplimp on Apr 3 2015, 17:51.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13382 f3b2605a-c512-4ea7…
580c2314b8b1
·sjplimp on Apr 3 2015, 16:14.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13380 f3b2605a-c512-4ea7…
07f32f3cac8f
·sjplimp on Apr 3 2015, 16:10.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13379 f3b2605a-c512-4ea7…
d0047ae75a9b
·sjplimp on Apr 3 2015, 16:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13378 f3b2605a-c512-4ea7…
ff67c3f68f96
·sjplimp on Apr 3 2015, 16:08.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13377 f3b2605a-c512-4ea7…
65085e81c12a
·sjplimp on Apr 3 2015, 15:58.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13376 f3b2605a-c512-4ea7…
deb4e7e74cc0
·sjplimp on Apr 3 2015, 15:57.

Apr 2 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13371 f3b2605a-c512-4ea7…
e302ad7a20e8
·sjplimp on Apr 2 2015, 16:09.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13368 f3b2605a-c512-4ea7…
8292ea5b0000
·sjplimp on Apr 2 2015, 16:06.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13365 f3b2605a-c512-4ea7…
45cc91d0a146
·sjplimp on Apr 2 2015, 02:18.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13364 f3b2605a-c512-4ea7…
7f9795abef7f
·sjplimp on Apr 2 2015, 02:13.
Fixing memory error
440ce63ec7b3
·stamoor on Apr 2 2015, 00:29.

Apr 1 2015

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13360 f3b2605a-c512-4ea7…
f3b4c107b17d
·sjplimp on Apr 1 2015, 23:59.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13359 f3b2605a-c512-4ea7…
d2d6d383693c
·sjplimp on Apr 1 2015, 23:42.