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a6f59a8607
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Merge remote-tracking branch 'github/master' into Ncreate_atoms
# Conflicts:
# src/create_atoms.cpp
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2020-01-21 15:52:01 -05:00 |
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646dc83394
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remove trailing whitespace
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2020-01-21 15:46:28 -05:00 |
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d83cf8e4b0
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add Jake's name as contributor
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2020-01-21 13:36:36 -07:00 |
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90ff2eb6c9
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modified versions of creating atoms on subset of lattice, ditto for set type/fraction
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2020-01-21 13:31:47 -07:00 |
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a53202bad2
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removing the time estimate code for create_atoms completely, as we'll have linear scaling soon.
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2020-01-16 17:23:57 -05:00 |
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070bb8c5cd
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change estimate for creating atoms after benchmarking a 440M atom system
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2020-01-16 16:46:37 -05:00 |
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cf80495a3d
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change estimate for time to create an atom from 25ns to 1us
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2020-01-16 12:15:42 -05:00 |
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ce4b71f3e0
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Merge branch 'master' into Ncreate_atoms
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2019-11-27 11:01:23 -05:00 |
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f864a52720
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Merge branch 'master' into random_deposit
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2019-10-04 14:55:29 +02:00 |
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68a74fdf31
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resolve merge conflict
for recent include file cleanup and molecule rotation options
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2019-08-23 20:42:26 -06:00 |
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f74c5fc956
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add RanPark pRNG warmup also to fix evaporate and create_atoms
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2019-08-22 09:38:55 -04:00 |
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3eadfa15ef
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Merge pull request #1512 from mkanski/rotate_molecules
Extend support of "rotate" keyword to all styles of "create_atoms"
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2019-07-30 10:53:37 -04:00 |
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7967cb1133
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put implementation header first to avoid issues with mpi.h and lmptype.h with OpenMPI
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2019-07-03 06:16:16 -04:00 |
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4314e6df44
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Merge branch 'master' into Ncreate_atoms
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2019-07-02 22:59:18 -06:00 |
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557a1274e4
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even more include file cleanup
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2019-06-28 07:09:57 -04:00 |
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3611cfdaf8
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All styles support setting molecules' orientation
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2019-06-14 19:58:31 +02:00 |
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9912c44413
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rendevous comm option for special bonds and fix rigid/small
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2019-03-26 11:01:33 -04:00 |
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de29763d1a
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new attempt at the create_atoms optimization for small regions in large boxes
this passes the test input with the rotated lattice
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2019-02-25 17:11:54 -05:00 |
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46b277b699
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c++11 compliance
also preempt a very unlikely bug
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2019-02-20 23:25:05 -07:00 |
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627cc254f0
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Merge branch 'master' into Ncreate_atoms
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2019-02-11 20:47:13 -07:00 |
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df41ce6522
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create_atoms subset: make 'fully parallel', fix bugs and typos
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2019-02-10 01:11:11 -07:00 |
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1b4ed9cb8d
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revert region optimization to create_atoms
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2019-02-08 16:24:48 +01:00 |
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825facad75
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create_atoms subset: improvements based on Steve's suggestions
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2019-01-31 22:41:08 -07:00 |
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2e60e461a0
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must convert regions bounding box to lattice coordinates before checking to reduce lattice creation range
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2019-01-31 18:12:37 -05:00 |
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8338969af5
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bugfix for create_atoms region optimization
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2019-01-31 11:46:03 +01:00 |
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72bbabcecb
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randnpos: reduce overzealous pointer usage
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2019-01-28 21:23:27 -07:00 |
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9abf5c09d8
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update with considerably-easier-to-read version
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2019-01-28 20:55:06 -07:00 |
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d71305b209
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Merge pull request #43 from lammps/master
rebase
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2019-01-27 21:56:03 -07:00 |
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e572235ecf
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optimize create_atoms performance for large boxes and small regions. warn if taking a long time
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2019-01-08 14:33:07 -05:00 |
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4ec05a3389
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remove some more trailing whitespace
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2018-12-01 08:14:02 -05:00 |
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78685761d5
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Merge pull request #36 from lammps/master
rebase
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2018-11-30 22:58:45 -07:00 |
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dcde84eb53
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bug fix for create_atoms single remap and triclinic
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2018-10-18 11:22:51 -06:00 |
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2477f00402
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change keyword from 'insert' to 'randnpos'
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2018-09-22 21:36:27 -06:00 |
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cfcb6902bc
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remove now unnecessary comm->me
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2018-05-27 13:16:58 -06:00 |
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16857bb9d3
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Merge pull request #15 from lammps/master
rebase
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2018-05-27 12:54:52 -06:00 |
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18e9b1115c
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add consistent 'particle overflow' error for serial
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2018-05-27 12:48:12 -06:00 |
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71e1867dd2
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move enum{LAYOUT_UNIFORM,LAYOUT_NONUNIFORM,LAYOUT_TILED}; to Comm class
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2018-05-10 00:50:20 -04:00 |
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aa1d0f3df5
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actually fulfill promise given by 'ninsert == 0' warning
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2018-05-06 13:38:43 -06:00 |
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c4991778cb
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C++ compliance and bugfix
bugfix restores exact behavior when not using 'insert' keyword
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2018-05-06 13:09:05 -06:00 |
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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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34db18589d
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'error->one' correction
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2018-03-18 15:28:53 -06:00 |
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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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3c5d5b458c
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remove debug comment
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2018-03-11 17:14:50 -06:00 |
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d413eb9eee
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faster, simpler, 'more completely random' way to do this
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2018-03-11 17:10:42 -06:00 |
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a1483989d8
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Merge pull request #5 from lammps/master
rebase
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2018-03-11 16:54:34 -06:00 |
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58e1969de2
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rename misleading "CPU time" into "Time spent"
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2017-10-06 14:34:10 -04:00 |
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214c0cfb2b
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add atom_modify map yes, also timers to create_atoms and replicate
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2017-10-05 16:44:24 -06:00 |
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f62e5ab195
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logic fix, memory cleanup, add comments
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2017-08-07 22:25:47 -06:00 |
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f3cfb9c8be
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add exactly N particles to available lattice points
a couple other modifications which helped setting up and testing simulations for bond/react
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2017-08-06 20:51:34 -06:00 |
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3a054d1a82
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Fix more typos in src files
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2017-03-07 00:55:01 -05:00 |
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