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51a07b01d6
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Adding missing semi-colon.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8773 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-09-11 18:22:16 +00:00 |
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277244a376
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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
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2012-09-11 15:02:56 +00:00 |
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257bfccd01
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8766 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-09-11 14:24:53 +00:00 |
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509a0bb16f
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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
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2012-09-10 23:10:31 +00:00 |
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feb096873e
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Bug fix for nbuf_peratom.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8713 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-08-24 16:10:04 +00:00 |
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93e71a27d4
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Splitting 1d and 3d FFT timings.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8711 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-08-23 22:32:38 +00:00 |
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53bb7e981d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8677 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-08-16 22:58:42 +00:00 |
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2d1d827842
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8564 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-08-08 15:00:31 +00:00 |
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435a693fd8
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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
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2012-08-06 23:25:51 +00:00 |
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3f5513cc1e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8529 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-08-06 20:48:48 +00:00 |
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bb9541993c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8526 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-08-04 19:30:28 +00:00 |
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c4f8d2d110
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Analytic differentiation (AD) for PPPM.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8525 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-08-02 18:40:46 +00:00 |
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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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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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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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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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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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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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ef9e700545
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-06 22:47:51 +00:00 |
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4990f2e53d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8208 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-01 19:38:10 +00:00 |
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365218d56f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8153 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-05-23 14:43:28 +00:00 |
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50fd0cd254
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8136 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-05-22 15:44:05 +00:00 |
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47f698b2a0
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8104 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-05-19 00:33:53 +00:00 |
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9eeb694432
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8094 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-05-18 22:03:32 +00:00 |
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6c836ed0e4
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7924 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-03-07 15:51:43 +00:00 |
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551026717f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7867 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-29 21:37:35 +00:00 |
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6a544be9cf
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7858 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-28 19:52:12 +00:00 |
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741a272390
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7845 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-28 00:15:19 +00:00 |
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80b044e875
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7805 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-16 16:15:09 +00:00 |
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14dd64b17a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7794 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-15 15:12:49 +00:00 |
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40cf019065
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7784 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-14 20:18:28 +00:00 |
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323750f484
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7783 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-14 20:14:16 +00:00 |
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7a22c79244
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7782 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-14 20:14:03 +00:00 |
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2f095e1349
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7740 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-09 18:48:39 +00:00 |
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360997dd00
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7720 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-07 15:39:07 +00:00 |
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3844c08c56
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7713 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-06 19:18:46 +00:00 |
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02532720cd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7440 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-01-06 17:53:59 +00:00 |
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16a2afc642
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7310 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-12-08 17:56:37 +00:00 |
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9224da83ab
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7303 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-12-08 00:32:34 +00:00 |
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ba728e5e07
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7262 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-12-01 15:47:17 +00:00 |
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c6bbdcfbf2
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7184 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-10-24 20:28:02 +00:00 |
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e6a0e39b50
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7065 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-10-10 17:03:52 +00:00 |
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19e8c92a90
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7003 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-09-23 18:06:55 +00:00 |
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ade25477f5
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6732 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-08-18 20:27:57 +00:00 |
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8745580d5d
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6622 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-08-08 19:40:03 +00:00 |
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f19afbe481
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6499 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-07-01 15:38:33 +00:00 |
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daed119074
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6478 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-06-29 14:53:18 +00:00 |
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75a875e0fc
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6281 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-06-01 15:03:14 +00:00 |
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1f2a7add78
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-03-26 00:50:29 +00:00 |
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fbb475b9cd
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2011-03-25 21:13:51 +00:00 |
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