|
|
9af873dddb
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10599 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-08-19 19:25:37 +00:00 |
|
|
|
5b00a238c3
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10499 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-07-30 21:52:44 +00:00 |
|
|
|
481bcc774b
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10283 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-07-23 15:01:19 +00:00 |
|
|
|
2135141fe9
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10282 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-07-22 23:02:25 +00:00 |
|
|
|
ce91adefc1
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10197 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-06-29 21:20:54 +00:00 |
|
|
|
f37ae6cb74
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-06-28 19:06:37 +00:00 |
|
|
|
df08f3e483
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10137 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-06-27 23:54:17 +00:00 |
|
|
|
83f360b90b
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10136 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-06-27 23:53:09 +00:00 |
|
|
|
c0acc33584
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10134 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-06-27 23:51:59 +00:00 |
|
|
|
440d389779
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10130 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-06-27 23:50:33 +00:00 |
|
|
|
7f18289ee3
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10010 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-06-04 14:55:56 +00:00 |
|
|
|
a6e871f0a5
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10009 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-06-04 14:41:29 +00:00 |
|
|
|
07b41bfb6e
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9848 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-05-08 21:12:15 +00:00 |
|
|
|
7018102f9f
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9847 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-05-08 21:08:55 +00:00 |
|
|
|
bfdbe3ab87
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9846 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-05-08 20:48:19 +00:00 |
|
|
|
2cc636f1aa
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9802 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-04-29 16:53:14 +00:00 |
|
|
|
7903b26787
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9800 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-04-25 21:12:16 +00:00 |
|
|
|
1dc3bee64c
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9609 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-03-07 17:45:43 +00:00 |
|
|
|
a5c6bfb1c5
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9566 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-03-04 23:09:29 +00:00 |
|
|
|
6ab4ee064b
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9397 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-02-06 19:29:11 +00:00 |
|
|
|
30246e8dae
|
Adding in Axel's special math functions that give about 2% speed-up on the rhodo problem.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9311 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2013-01-23 23:13:37 +00:00 |
|
|
|
2a6f6ed9a4
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9141 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-12-03 23:00:15 +00:00 |
|
|
|
493410e7ed
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8984 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-10-19 16:06:05 +00:00 |
|
|
|
c62169953b
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8982 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-10-19 16:02:26 +00:00 |
|
|
|
5b6ec31a14
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8953 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-10-12 19:52:48 +00:00 |
|
|
|
fe2278f1b7
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8952 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-10-12 19:45:06 +00:00 |
|
|
|
88de4f6760
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8933 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-10-10 15:09:05 +00:00 |
|
|
|
9f8c6721d0
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8866 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-10-02 20:11:55 +00:00 |
|
|
|
51a07b01d6
|
Adding missing semi-colon.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8773 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-09-11 18:22:16 +00:00 |
|
|
|
277244a376
|
Got rid of non-standard character and cleared unneeded spaces.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8772 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-09-11 15:02:56 +00:00 |
|
|
|
257bfccd01
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8766 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-09-11 14:24:53 +00:00 |
|
|
|
509a0bb16f
|
Adding changes to 2 FFT PPPM so that it runs faster in NPT mode. This is due to computing self-force pre-coeffs once that used to be computed after volume changes. These pre-coeffs are not dependent on box size/shape.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8762 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-09-10 23:10:31 +00:00 |
|
|
|
feb096873e
|
Bug fix for nbuf_peratom.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8713 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-24 16:10:04 +00:00 |
|
|
|
93e71a27d4
|
Splitting 1d and 3d FFT timings.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8711 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-23 22:32:38 +00:00 |
|
|
|
53bb7e981d
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8677 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-16 22:58:42 +00:00 |
|
|
|
2d1d827842
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8564 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-08 15:00:31 +00:00 |
|
|
|
435a693fd8
|
With the creation of pppm/old, we no longer need PPPM::diffpr and we can change the name of PPPM::rms to make it more meaningful and require fewer variables be passed to it. Minor clean-up.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8549 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-08-06 23:25:51 +00:00 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
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 |
|
|
|
71f4cdf3f1
|
Adding a method for estimating coulomb table precision and factoring that into overall kspace precision estimate.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8453 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 22:49:51 +00:00 |
|
|
|
4323d1522a
|
Making initial estimate for g_ewald more robust and better documented.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8448 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 22:25:31 +00:00 |
|
|
|
ef9e700545
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-06 22:47:51 +00:00 |
|
|
|
4990f2e53d
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8208 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-01 19:38:10 +00:00 |
|
|
|
365218d56f
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8153 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-05-23 14:43:28 +00:00 |
|
|
|
50fd0cd254
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8136 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-05-22 15:44:05 +00:00 |
|
