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f19a7fa99c
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update RPM build instructions and spec file for Fedora 23
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2015-10-16 15:27:29 -04:00 |
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864a51e82f
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remove API name clash
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2015-10-16 14:31:53 -04:00 |
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e6408ea5db
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fix typo
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2015-10-16 14:31:12 -04:00 |
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c42cb94cac
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delete unused class members
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2015-10-16 12:30:43 -04:00 |
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2987e6531b
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correct small oversight in last commit
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2015-10-16 12:04:31 -04:00 |
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5859d53c55
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map pointer in manybody styles should be initialized to zero
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2015-10-16 08:55:47 -04:00 |
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a5c53c967f
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add test for vashishta potential
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2015-10-16 06:39:56 -04:00 |
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719d049452
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add OpenMP version of newly added vashishta potential
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2015-10-16 06:37:01 -04:00 |
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47c2913862
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2015-10-16 06:21:14 -04:00 |
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ce62105570
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Require type argument be zero when mol keyword used
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14120 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-15 21:02:03 +00:00 |
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2675f362e1
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Added acknowledgement for Xiong
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14119 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-15 21:00:58 +00:00 |
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b58667ce16
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add test for shake with one angle and two different bond lengths to constrain
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2015-10-15 16:54:50 -04:00 |
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685057a5b0
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remove dead code
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2015-10-15 16:46:08 -04:00 |
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1b23f0ccba
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hide utility function by making it static
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2015-10-15 16:45:58 -04:00 |
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1be945d294
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some more tweaks and corrections for r-RESPA compute_outer() methods
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2015-10-15 16:27:56 -04:00 |
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834731ddb4
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Propoaged SW cutoff fix into similar code elsewhere
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14118 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-15 18:41:59 +00:00 |
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6d2e43cb80
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propagate aidan's bugfix to pair sw to other sw based styles.
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2015-10-15 14:12:13 -04:00 |
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99e3bbbb50
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remove dead code
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2015-10-15 14:11:47 -04:00 |
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c7170a4296
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Added Vashishta potential
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14117 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-15 17:39:43 +00:00 |
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edf114fd25
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Changed DATA to DATE in headers
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14116 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-15 17:36:54 +00:00 |
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fa60ce2123
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fix logic errors in r-RESPA compute-outer methods
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2015-10-15 09:28:45 -04:00 |
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1cc29e537a
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2015-10-15 07:20:38 -04:00 |
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f3045e4086
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plug memory leak.
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2015-10-14 21:55:32 -04:00 |
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aa6624c029
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Protected against numerical overflow at cutoff
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14115 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-15 00:12:59 +00:00 |
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d4870cd69f
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14114 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-14 23:20:20 +00:00 |
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5f1eddedcf
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14113 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-14 23:19:54 +00:00 |
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373c7faf5d
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add API to run fixes before the reverse communication following the force compute.
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2015-10-14 17:22:37 -04:00 |
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b99d03e023
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correct embarrassing bug in fix shake, where the law of cosines was not applied correctly.
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2015-10-14 16:16:45 -04:00 |
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f023636634
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big dead code removal effort in USER-REAXC
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2015-10-14 14:52:56 -04:00 |
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f4ecd05c8f
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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms
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2015-10-14 09:15:36 -04:00 |
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e423579d40
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detect and handle if number of threads has been changed
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2015-10-13 23:49:11 -04:00 |
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8dc20218b0
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adjust code in switch statement for enabling colvars similar to what is done for disabling
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2015-10-13 19:13:12 -04:00 |
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b437d74c75
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14112 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-13 20:07:00 +00:00 |
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974e07076b
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incorporate bugfix to compute msd/chunk from tim sirk
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2015-10-13 14:25:01 -04:00 |
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01bc89804f
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make output format compatible with 64-bit atom tags
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2015-10-13 13:48:20 -04:00 |
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cba8f3103c
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delete unused variable
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2015-10-13 13:47:59 -04:00 |
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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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d357a2f44a
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added tfac_insert keyword
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14111 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-13 16:11:13 +00:00 |
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537e951c6d
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added tfac_insert keyword and changed molecule insertion velocities PRNG
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14110 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-13 15:54:51 +00:00 |
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39e8123a02
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added tfac_insert keyword
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14109 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-13 15:53:41 +00:00 |
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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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