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 |
|
sjplimp
|
839b056647
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8458 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-02 14:21:36 +00:00 |
|
sjplimp
|
f38a94ae8a
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8457 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-02 14:14:01 +00:00 |
|
sjplimp
|
0aaac5757c
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8456 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-02 14:07:44 +00:00 |
|
sjplimp
|
b1a4398a74
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8455 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-02 13:59:25 +00:00 |
|
sjplimp
|
ef2bb14bab
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8454 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-07-02 13:59:09 +00:00 |
|
pscrozi
|
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 |
|
sjplimp
|
0c9ab4551e
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8452 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 22:35:19 +00:00 |
|
sjplimp
|
b667ae086c
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8450 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 22:28:07 +00:00 |
|
sjplimp
|
540c1dbc06
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8449 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 22:27:43 +00:00 |
|
pscrozi
|
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 |
|
sjplimp
|
a8338a0263
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8446 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 21:21:23 +00:00 |
|
sjplimp
|
3ae7999dab
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8445 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 21:19:30 +00:00 |
|
sjplimp
|
1171c44e5e
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8444 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 21:19:20 +00:00 |
|
sjplimp
|
271b40ea9c
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8443 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 21:18:53 +00:00 |
|
sjplimp
|
5f46ef4e80
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8442 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 21:17:59 +00:00 |
|
sjplimp
|
e83510effa
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8441 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 21:17:23 +00:00 |
|
sjplimp
|
4ad514f97b
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8440 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 21:17:14 +00:00 |
|
sjplimp
|
5dbe265bbc
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8439 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 21:10:14 +00:00 |
|
sjplimp
|
06d12cd6ec
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8438 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 21:10:03 +00:00 |
|
sjplimp
|
4fb3d54558
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8435 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 18:04:39 +00:00 |
|
sjplimp
|
945fc5a36a
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8434 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 18:01:14 +00:00 |
|
sjplimp
|
fee52f2fac
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8433 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 17:52:31 +00:00 |
|
sjplimp
|
6795f0f3af
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8432 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 17:16:11 +00:00 |
|
sjplimp
|
0746aaeb79
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8431 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 17:08:45 +00:00 |
|
sjplimp
|
3c1f57ce6d
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8430 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 16:38:11 +00:00 |
|
sjplimp
|
ab5264cbdc
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8429 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 15:51:16 +00:00 |
|
sjplimp
|
7d32a328db
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8428 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 15:51:11 +00:00 |
|
sjplimp
|
1b02e7be5e
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8427 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 14:36:22 +00:00 |
|
sjplimp
|
1624264bc8
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8426 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-29 14:07:22 +00:00 |
|
sjplimp
|
96f101c787
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8425 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-28 23:53:36 +00:00 |
|
sjplimp
|
76b5e67319
|
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8423 f3b2605a-c512-4ea7-a41b-209d697bcdaa
|
2012-06-28 16:15:50 +00:00 |