sjplimp
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5e52200ad3
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8496 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-24 23:14:32 +00:00 |
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sjplimp
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93f70b4f0a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8495 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-24 23:08:02 +00:00 |
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sjplimp
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5cd1f06da6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8494 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-24 22:58:10 +00:00 |
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sjplimp
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66f14edf60
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8493 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-24 18:33:34 +00:00 |
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sjplimp
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3d59bf0166
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8492 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-24 18:33:20 +00:00 |
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sjplimp
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35e3d38972
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8491 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-24 15:15:48 +00:00 |
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sjplimp
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8b62babddd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8490 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-24 14:55:49 +00:00 |
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sjplimp
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0d1ef8e3be
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8489 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-16 16:22:16 +00:00 |
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sjplimp
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e81f2934e0
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8488 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-16 16:18:09 +00:00 |
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athomps
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0505a48409
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Added note on triclinic deformations and skew
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8485 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-16 15:32:31 +00:00 |
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athomps
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95e51c0cda
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Added DELTATILT to box skew check
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8484 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-10 20:32:47 +00:00 |
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pscrozi
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98977d765c
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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
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2012-07-09 16:50:38 +00:00 |
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pscrozi
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cf16cc1dd2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8482 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-07 17:46:24 +00:00 |
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pscrozi
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65a4122ac3
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8481 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-05 23:15:09 +00:00 |
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pscrozi
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193e63f443
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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
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2012-07-05 23:04:02 +00:00 |
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pscrozi
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aa27b1b646
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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
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2012-07-05 23:03:04 +00:00 |
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pscrozi
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eeeb01316d
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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
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2012-07-05 21:57:29 +00:00 |
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sjplimp
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7a388da069
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8475 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-04 00:31:38 +00:00 |
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athomps
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e86cb77378
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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
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2012-07-03 23:19:41 +00:00 |
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athomps
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194d503cd3
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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
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2012-07-03 23:10:18 +00:00 |
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athomps
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c89a12ff71
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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
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2012-07-03 22:50:34 +00:00 |
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athomps
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959f12463b
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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
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2012-07-03 22:49:40 +00:00 |
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sjplimp
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f3404420e4
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8469 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-03 22:16:40 +00:00 |
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pscrozi
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5a6c205b6f
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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
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2012-07-03 17:29:51 +00:00 |
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pscrozi
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4a0601f875
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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
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2012-07-03 17:21:56 +00:00 |
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pscrozi
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56ca4db42c
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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
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2012-07-03 15:47:48 +00:00 |
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sjplimp
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93adc50c75
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8462 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-03 14:05:44 +00:00 |
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sjplimp
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d2ced1abaa
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8460 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-02 14:40:07 +00:00 |
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sjplimp
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58f17efa4b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8459 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-02 14:28:16 +00:00 |
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sjplimp
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839b056647
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8458 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-02 14:21:36 +00:00 |
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sjplimp
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f38a94ae8a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8457 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-02 14:14:01 +00:00 |
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sjplimp
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0aaac5757c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8456 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-02 14:07:44 +00:00 |
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sjplimp
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b1a4398a74
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8455 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-02 13:59:25 +00:00 |
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sjplimp
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ef2bb14bab
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8454 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-07-02 13:59:09 +00:00 |
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pscrozi
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71f4cdf3f1
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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
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2012-06-29 22:49:51 +00:00 |
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sjplimp
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0c9ab4551e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8452 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 22:35:19 +00:00 |
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sjplimp
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b667ae086c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8450 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 22:28:07 +00:00 |
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sjplimp
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540c1dbc06
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8449 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 22:27:43 +00:00 |
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pscrozi
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4323d1522a
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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
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2012-06-29 22:25:31 +00:00 |
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sjplimp
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a8338a0263
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8446 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 21:21:23 +00:00 |
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sjplimp
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3ae7999dab
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8445 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 21:19:30 +00:00 |
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sjplimp
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1171c44e5e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8444 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 21:19:20 +00:00 |
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sjplimp
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271b40ea9c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8443 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 21:18:53 +00:00 |
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sjplimp
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5f46ef4e80
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8442 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 21:17:59 +00:00 |
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sjplimp
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e83510effa
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8441 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 21:17:23 +00:00 |
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sjplimp
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4ad514f97b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8440 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 21:17:14 +00:00 |
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sjplimp
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5dbe265bbc
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8439 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 21:10:14 +00:00 |
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sjplimp
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06d12cd6ec
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8438 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 21:10:03 +00:00 |
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sjplimp
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4fb3d54558
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8435 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 18:04:39 +00:00 |
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sjplimp
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945fc5a36a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8434 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-29 18:01:14 +00:00 |