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b29ffabe56
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move two_charge_force calc to occur at init, not constructor
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2020-01-21 14:24:55 -07:00 |
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61ed3b65b7
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clean up includes in KSPACE package
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2019-07-06 10:20:13 -04:00 |
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5b3a15bd94
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putting implementation header first in package folder sources
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2019-07-03 19:58:25 -04:00 |
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985fc86aa3
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use ev_init for kspace
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2019-03-13 17:55:30 +01:00 |
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1c795a6be3
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remove trailing blanks
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2018-12-01 21:38:22 -05:00 |
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b34dac41c2
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port documentation spelling fixes to comments or strings in source code.
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2018-11-19 16:15:24 -05:00 |
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9090fd0255
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propagate the kspace change to a the first few kspace styles
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2018-10-18 16:31:17 -04:00 |
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e4071d7f46
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replace C-style include files with their C++ equivalents
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2018-04-27 18:00:24 -04:00 |
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59dbb49cf9
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remove trailing whitespace
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2018-03-16 12:37:27 -04:00 |
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6c058fb56c
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avoid division by zero in ewald for empty and uncharged systems. require kspace_modify gewald
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2018-01-05 20:14:25 -05:00 |
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a5c6104d64
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Initialize pointers in KSPACE
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2016-11-07 16:54:59 +01:00 |
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876b033ea8
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-05-31 16:33:07 +00:00 |
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354e20f431
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-30 20:04:06 +00:00 |
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4e8c2824e3
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13135 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-02-19 23:38:45 +00:00 |
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1eb5be1591
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12950 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-01-19 22:14:11 +00:00 |
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f350cc4ec7
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12637 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-10-20 21:17:46 +00:00 |
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166a9c5bc7
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12621 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-10-07 23:03:23 +00:00 |
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c0fbdbefaa
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11756 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-04-09 16:50:23 +00:00 |
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2bcf10827c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11588 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-03-06 15:28:27 +00:00 |
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f1e2227ed1
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11584 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2014-03-04 16:45:44 +00:00 |
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a4d29d41dd
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Added kmax/ewald keyword
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10871 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-10-16 22:19:54 +00:00 |
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3356e53476
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Eliminated kmax=0 for triclinic
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-09-27 19:37:28 +00:00 |
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9af873dddb
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10599 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-08-19 19:25:37 +00:00 |
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f37ae6cb74
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10161 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-06-28 19:06:37 +00:00 |
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07b41bfb6e
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9848 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-05-08 21:12:15 +00:00 |
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7018102f9f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9847 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-05-08 21:08:55 +00:00 |
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bfdbe3ab87
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9846 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-05-08 20:48:19 +00:00 |
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f2d187716c
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9221 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2013-01-03 21:34:55 +00:00 |
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9f8c6721d0
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8866 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-10-02 20:11:55 +00:00 |
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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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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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3d3dd0d50b
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Bug fix to prevent segfault when deallocate_groups is called even though groups have not been allocated.
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8411 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-06-27 17:31:24 +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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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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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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88039f3e08
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7967 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-03-21 22:30:10 +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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c6dae6c514
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7872 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-03-01 16:13:41 +00:00 |
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4d2eae8344
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7871 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-03-01 15:43:39 +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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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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04165721a5
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7725 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2012-02-08 00:36:54 +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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