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8cdb890b10
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add argument checking and handle timerstep counters with 64-bit integers properly
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2015-10-13 12:16:27 -04:00 |
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d7fc1a3ff8
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correct logic error in skipping library/couple build for shlib target
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2015-10-12 18:43:10 -04:00 |
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c29f3ffa96
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migrate tests for shared library and python wrapper to a separate target to avoid timeout errors
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2015-10-12 17:18:19 -04:00 |
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74f8baeb78
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make handling of "varflag" consistent.
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2015-10-12 16:09:37 -04:00 |
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9b3877270c
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avoid potential NULL pointer dereference
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2015-10-12 16:02:28 -04:00 |
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a99b6d398f
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plug memory leaks
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2015-10-12 15:56:22 -04:00 |
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f2e326ff6f
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handle triclinic cell with deformation correctly. inferred from USER-SMD
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2015-10-12 15:39:23 -04:00 |
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47dff86b84
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remove dead code
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2015-10-12 15:13:10 -04:00 |
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52d245a964
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update colvars library to version from 2015-09-29
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2015-10-12 11:29:06 -04:00 |
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1c907e112d
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handle missing case of potential file handle leak
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2015-10-12 05:38:20 -04:00 |
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91554f3515
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add documentation for wall time limits for run and minimize
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2015-10-09 12:20:33 -04:00 |
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3108093416
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fix logic bug in allowed numbers of arguments
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2015-10-09 12:20:15 -04:00 |
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f375bb68a4
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propagate using time limit for multiple integrator and minimizer variants
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2015-10-09 12:19:57 -04:00 |
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dc0f008f6f
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report time limit and reset number of timesteps if exiting the loop early
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2015-10-08 19:52:12 -04:00 |
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08e3a5ce6a
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properly compute expired time
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2015-10-08 19:51:38 -04:00 |
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f7f6c76a5d
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fix typo in last commit
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2015-10-08 19:12:53 -04:00 |
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d18d5c1434
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implement a wall time limit similar to HOOMD
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2015-10-08 18:51:44 -04:00 |
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4f89a9806d
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store element names as "name" and "type" property
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2015-10-08 18:50:53 -04:00 |
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97e6e67ca9
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delete out-of-bounds label.
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2015-10-08 18:50:27 -04:00 |
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affada17db
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2015-10-08 07:39:25 -04:00 |
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112d28fa49
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need to NULL suffix2 if it is deleted and not re-set.
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2015-10-07 18:45:03 -04:00 |
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5a7a0fc14c
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fix one stray leftover of the rRESPA outer compute issues
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2015-10-07 18:42:19 -04:00 |
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97878b1a9f
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Added deprecated warning message to pair_style reax
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14107 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-07 20:20:48 +00:00 |
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dcb68f4c97
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Added deprecated warning message to pair_style reax
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14106 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-07 20:20:31 +00:00 |
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d220c6bde0
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make sure g_ewald_old is initialized in corner case.
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2015-10-06 18:28:18 -04:00 |
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ce2945e50e
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make sure energy is 0.0 in case Pair::ev_tally() is called for vflag but no eflag.
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2015-10-06 18:27:48 -04:00 |
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40cb3e0bc8
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avoid using unitialized values in corner cases for Pair::compute_outer()
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2015-10-06 18:26:49 -04:00 |
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901c6009df
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initialize force/energy to zero, if not computed.
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2015-10-06 18:23:17 -04:00 |
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df5728be39
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plug memory leak
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2015-10-06 18:14:37 -04:00 |
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05ce354376
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plug memory leak
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2015-10-06 18:07:10 -04:00 |
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6854017f1c
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avoid appying uninitialized forces for short distances
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2015-10-06 17:45:12 -04:00 |
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263b2a12cf
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make PairThole::single() consistent with PairThole::compute()
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2015-10-06 17:44:34 -04:00 |
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21dcbd5c7b
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silence compiler warnings
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2015-10-06 17:29:28 -04:00 |
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ca5d1e1ed6
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initialize vprev/vnext to meaningful values for the first/last replica
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2015-10-06 16:47:38 -04:00 |
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1e9688052d
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respect scalar_pressure_flag consistently
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2015-10-06 16:26:00 -04:00 |
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bfb019efa9
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
# Resolved Conflicts:
# doc/Manual.html
# doc/Manual.txt
# src/compute_rdf.cpp
# src/compute_rdf.h
# src/info.cpp
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2015-10-06 07:35:24 -04:00 |
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da1e4e4f25
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Added elastic constant example at finite temperature
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14105 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 21:02:38 +00:00 |
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233eaea97d
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Added elastic constant example at finite temperature
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14104 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 18:54:37 +00:00 |
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ae2a7e2ebd
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Made output prettier
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14103 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 18:54:02 +00:00 |
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a1149efbfa
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Added elastic constant example at finite temperature
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14102 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 18:52:13 +00:00 |
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8a024fa64b
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Added elastic constant example at finite temperature
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14101 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 18:49:23 +00:00 |
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db4d01260b
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Added elastic constant example at finite temperature
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14100 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 18:41:56 +00:00 |
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46545bb308
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Added elastic constant example at finite temperature
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14099 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 18:30:11 +00:00 |
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eda7896364
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Added elastic constant example at finite temperature
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14098 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 18:25:21 +00:00 |
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f343a9f4a0
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Added elastic constant example at finite temperature
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14097 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 18:22:14 +00:00 |
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1bb4a26214
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14095 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 15:32:23 +00:00 |
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bb48e47895
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14094 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 15:32:20 +00:00 |
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c784292298
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14093 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 15:25:59 +00:00 |
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5fa97f537a
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14092 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 15:25:46 +00:00 |
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fa6ad89b99
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14091 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-05 15:20:06 +00:00 |
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