sjplimp
|
3f5513cc1e
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8529 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-06 20:48:48 +00:00 |
|
sjplimp
|
32a9b0b92c
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8527 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-04 20:43:35 +00:00 |
|
sjplimp
|
bb9541993c
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8526 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-04 19:30:28 +00:00 |
|
pscrozi
|
c4f8d2d110
|
Analytic differentiation (AD) for PPPM.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8525 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-02 18:40:46 +00:00 |
|
pscrozi
|
d33a0604e2
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8524 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-02 17:59:22 +00:00 |
|
pscrozi
|
adc385d450
|
Need more samples in order to get a non-zero timing for kspace FFT flops calculation. Boosting from 5 to 1000.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8523 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-02 17:12:44 +00:00 |
|
pscrozi
|
ec87f00bff
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8522 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-01 15:19:19 +00:00 |
|
sjplimp
|
c579294b09
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8520 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-31 23:51:17 +00:00 |
|
sjplimp
|
c3f93644ac
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8519 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-31 23:47:56 +00:00 |
|
athomps
|
4ec21d8ca8
|
Added reax/c array allocation keywords
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8518 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-31 23:08:39 +00:00 |
|
athomps
|
6f67e5cf3e
|
Added reax/c array allocation keywords
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8517 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-31 23:08:02 +00:00 |
|
pscrozi
|
3d999ea9fa
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8516 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-31 21:55:36 +00:00 |
|
pscrozi
|
37d905578c
|
Adding a domain remap after doing an MC particle move. This fixes a bug that shows up when an MC particle move moves a particle through the PBC.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8515 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-31 17:55:48 +00:00 |
|
sjplimp
|
311d2b0a0c
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8514 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-30 13:59:32 +00:00 |
|
sjplimp
|
601fb2f9a1
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8512 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-25 16:59:27 +00:00 |
|
sjplimp
|
c07472d404
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8503 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-25 15:37:51 +00:00 |
|
sjplimp
|
052e83334e
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8502 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-25 15:37:36 +00:00 |
|
sjplimp
|
6bfa697ae2
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8500 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-25 15:18:55 +00:00 |
|
sjplimp
|
52eba645ca
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8499 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-25 15:17:24 +00:00 |
|
sjplimp
|
47552d4033
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8498 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-25 15:16:20 +00:00 |
|
sjplimp
|
912cfaca75
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8497 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-25 15:15:41 +00:00 |
|
sjplimp
|
5e52200ad3
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8496 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-24 23:14:32 +00:00 |
|
sjplimp
|
93f70b4f0a
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8495 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-24 23:08:02 +00:00 |
|
sjplimp
|
5cd1f06da6
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8494 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-24 22:58:10 +00:00 |
|
sjplimp
|
66f14edf60
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8493 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-24 18:33:34 +00:00 |
|
sjplimp
|
3d59bf0166
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8492 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-24 18:33:20 +00:00 |
|
sjplimp
|
35e3d38972
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8491 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-24 15:15:48 +00:00 |
|
sjplimp
|
8b62babddd
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8490 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-24 14:55:49 +00:00 |
|
sjplimp
|
0d1ef8e3be
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8489 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-16 16:22:16 +00:00 |
|
sjplimp
|
e81f2934e0
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8488 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-16 16:18:09 +00:00 |
|
athomps
|
0505a48409
|
Added note on triclinic deformations and skew
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8485 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-16 15:32:31 +00:00 |
|
athomps
|
95e51c0cda
|
Added DELTATILT to box skew check
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8484 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-10 20:32:47 +00:00 |
|
pscrozi
|
98977d765c
|
Backing out recent changes (8479, 8480, and 8482) where 2 FFT version of PPPM was added.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8483 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-09 16:50:38 +00:00 |
|
pscrozi
|
cf16cc1dd2
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8482 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-07 17:46:24 +00:00 |
|
pscrozi
|
65a4122ac3
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8481 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-05 23:15:09 +00:00 |
|
pscrozi
|
193e63f443
|
Updating pppm_cuda.cpp to correspond with recent PPPM changes.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8480 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-05 23:04:02 +00:00 |
|
pscrozi
|
aa27b1b646
|
Adding in 2 FFT version of PPPM for better scaling. This also includes some modifications to the 4 FFT version of PPPM causing the PPPM initialization to run slower, but loop time is essentially the same.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8479 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-05 23:03:04 +00:00 |
|
pscrozi
|
eeeb01316d
|
Changing variable name so that it isn't overloaded.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8478 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-05 21:57:29 +00:00 |
|
sjplimp
|
7a388da069
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8475 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-04 00:31:38 +00:00 |
|
athomps
|
e86cb77378
|
Updated error message in fix nvt/npt/nph
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8474 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-03 23:19:41 +00:00 |
|
athomps
|
194d503cd3
|
Updated error message in fix nvt/npt/nph
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8473 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-03 23:10:18 +00:00 |
|
athomps
|
c89a12ff71
|
Added tilt factor scaling and fixed-point features to fix box/relax
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8472 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-03 22:50:34 +00:00 |
|
athomps
|
959f12463b
|
Added tilt factor scaling and fixed-point features to fix box/relax
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8471 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-03 22:49:40 +00:00 |
|
sjplimp
|
f3404420e4
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-03 22:16:40 +00:00 |
|
pscrozi
|
5a6c205b6f
|
Adding in a new slab option for Jeremy Templeton. Invoked by "kspace_modify slab nozforce", which runs slab mode with no long-range z forces.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8465 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-03 17:29:51 +00:00 |
|
pscrozi
|
4a0601f875
|
Adding in a new slab option for Jeremy Templeton. Invoked by "kspace_modify slab nozforce", which run slab mode with no long-range z forces.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8464 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-03 17:21:56 +00:00 |
|
pscrozi
|
56ca4db42c
|
Improved rms force error estimate for coulomb tables. Now takes into consideration charge density, cutoff, number of atoms, etc.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8463 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-03 15:47:48 +00:00 |
|
sjplimp
|
93adc50c75
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8462 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-03 14:05:44 +00:00 |
|
sjplimp
|
d2ced1abaa
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8460 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-02 14:40:07 +00:00 |
|
sjplimp
|
58f17efa4b
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8459 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-02 14:28:16 +00:00 |