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e5af9db84c
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clean up includes in MC and MISC package
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2019-07-07 11:49:13 -04:00 |
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416911aa7e
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more rearranging of include file order to put implementation headers first
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2019-07-03 21:57:39 -04:00 |
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42c31227d9
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continuing to clean up include file lists
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2019-07-01 15:59:16 -04:00 |
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f73c848ee4
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detect and error out when timestep was reset when restarting fixes atom/swap, gcmc, or deposit
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2019-05-31 00:31:36 -04:00 |
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4243af30d7
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properly store 64-bit integers for next_reneighbor into double type buffers for restarts of fixes
also store number of attemps and number of successes in restart and retrieve those from it
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2019-05-31 00:23:12 -04:00 |
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bb36e6e3c8
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implement some examples for using the utils::strmatch() function and use it for inexact Force::pair_match()
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2019-02-01 12:23:06 +01:00 |
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9646d4614f
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plug small memory leak in fix gcmc
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2018-11-28 18:45:32 -05:00 |
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aa705f6122
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Added tail correction to fix gcmc
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2018-07-11 15:59:48 -04:00 |
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477d9feb5c
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replace variable length arrays in fix gcmc with new/delete
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2018-05-04 18:48:43 -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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e1a17d428f
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print the warning about using group all with fix gcmc only from MPI rank 0
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2018-04-04 12:26:43 -04:00 |
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d1356c1d76
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Made ndof dynamic for temperature fixes and computes
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2018-04-03 15:07:04 -06:00 |
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d00908ea3e
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whitespace cleanup
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2018-03-13 23:02:55 -04:00 |
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d18ba3b188
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Added error if gcmc is used with molecules on more than one processor
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2018-03-02 11:23:34 -08:00 |
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99d5957a01
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make default argument of virtual function Neighbor::build() explicit
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2018-02-22 08:42:36 -05:00 |
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1d403b2aa3
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Added warning to discourage use of group all and fixed some segfault cases
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2018-02-05 13:29:14 -07:00 |
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9bb7f1ddf6
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Fixed recent segfault in fix gcmc and added mcmoves keyword
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2018-01-17 13:45:15 -07:00 |
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b5e9e90bb6
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white space cleanup
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2017-07-10 17:21:20 -04:00 |
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92395e9bb4
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disallow MC moves with fix rigid and fix shake active. update examples and add shake example
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2017-07-10 17:19:37 -04:00 |
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0be2cd3d43
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fix bug reported on lammps-users, when not using the first molecule template
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2017-05-30 23:58:56 -04:00 |
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cff4e4a837
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Merge pull request #468 from andeplane/gcmc_fix_nlocal
Using correct value for atom->nlocal in translate/rotate in fix_gcmc.cpp
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2017-05-30 10:45:39 -06:00 |
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914848433a
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Using correct value for atom->nlocal
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2017-05-01 00:02:57 +02:00 |
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67fced37c8
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Setting molecule COM to 0 after moving atoms
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2017-04-26 20:10:18 +02:00 |
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2f32fb7f8b
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patch 13Apr17
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2017-04-13 11:19:48 -06:00 |
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49dd9449b8
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fix gcmc updates from Aidan, trimming of output for replica commands
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2017-04-11 08:35:09 -06:00 |
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1d8f0c762d
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Merge branch 'master' into fixes-for-stable
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2017-03-28 14:37:30 -04:00 |
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111d350a22
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fix gcmc units change for chemical potential
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2017-03-28 12:34:46 -06:00 |
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c041727e4f
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remove dead code and reduce trivial compiler warnings (clang++)
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2017-03-27 14:28:50 -04:00 |
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44841f6891
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fix ave/chunk fixes, 2d disc option, fix_modify dynamic/dof
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2017-03-23 15:31:27 -06:00 |
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dcede304df
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changes for next patch, 2d disc options for spheres, fix external upgrade, bug fixes for fix ave/chunk for density calcs, Aidan doc page citation deconvolution
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2017-03-21 08:56:37 -06:00 |
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1cd4c48ccc
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new SNAP potential for W
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2017-02-21 15:49:21 -07:00 |
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2c8a7a318a
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bug fix for fix GCMC w/ fix shake, enhance of fix wall/gran/region with restarting
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2016-10-13 16:55:53 -06:00 |
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958e3e6a80
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sync with Git
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15520 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-08-29 23:49:20 +00:00 |
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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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71c36003b9
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Added Axel's improvement
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15067 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-05-26 17:27:15 +00:00 |
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97b8a30b72
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Blocked fix rigid
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15064 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-05-24 23:31:31 +00:00 |
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e18f5a903b
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14835 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-04-15 16:25:31 +00:00 |
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eb8fdc4ab6
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-04-15 16:08:22 +00:00 |
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b2e792d6ac
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fixed problem with exclusion
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14693 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-02-29 22:10:07 +00:00 |
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737c083a4f
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Enabled triclinic cells
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14678 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2016-02-25 23:12:38 +00:00 |
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921bcfb12d
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Allowed non-full_energy with triclinic
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14359 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-12-11 23:15:38 +00:00 |
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da1a3ac83a
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Fixed error in onemols initialization when gcmc uses non-first molecule template
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14250 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-11-11 23:39:25 +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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9a878cdd67
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14128 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-21 18:29:37 +00:00 |
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7b16c435b6
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Made molecule ID for molecule group to minus 1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14122 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-10-19 17:19:32 +00:00 |
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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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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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ed7559f329
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Made insertion work correctly for triclinic
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14043 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-09-12 16:41:00 +00:00 |
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54210d7a9b
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Fixed triclinic bug in gcmc and qtype bug atom/swap
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14037 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-09-11 21:47:25 +00:00 |
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4b03a29c04
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Fixed molecule mass when gcmc offset applied
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13849 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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2015-08-10 02:57:32 +00:00 |
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