2a68c6edba
add (global) restart support to fix charge/regulation
2021-11-24 15:34:30 -05:00
ae0f4dcfc1
generate atom tags for newly created atoms, if tags are enabled. triclinic support.
2021-11-24 15:33:32 -05:00
4d19895a88
Merge branch 'master' into delete-atoms-porosity-group
2021-11-23 16:05:02 -07:00
9517467113
Add missing KOKKOS suffix in PairTersoffZBLKokkos
2021-11-23 14:56:35 -05:00
d365cc7dfc
Add missing destroy_kokkos() calls in pair_lj_gromacs_kokkos.cpp
2021-11-23 13:57:53 -05:00
6b605e932b
Merge branch 'develop' into mixing-info
2021-11-22 14:58:19 -05:00
a83329a1a7
Merge pull request #3032 from GenieTim/compute-pair-distance-vector
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Add dx, dy and dz computes to compute bond/local and property/local
2021-11-22 14:50:15 -05:00
a6ccdd72ec
Move platform::rmdir docstring to right location
2021-11-22 11:49:09 -05:00
78cc471335
update keywords according to docs
2021-11-20 16:51:57 -05:00
0931da9cad
Cleaned up comments in fix_gpu.cpp
2021-11-20 08:38:13 -06:00
a06c4767a0
Merge branch 'upstream' into gpu-newton-pair-on
2021-11-20 08:30:39 -06:00
f135d8bb4e
Fix issue where direction correction in compute bond/local might not have been correct
2021-11-20 14:34:24 +01:00
79feba1a25
try fix host fused
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Change-Id: If54da165cf0488be39e9c4971bff3edf39d5b067
2021-11-19 17:09:26 -05:00
dcb32dc9f5
Fix no return warnings
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Change-Id: I2ae537d5bfd5258b87bee372896e3ffd030772ab
2021-11-19 16:39:21 -05:00
9eea03aeb7
fix device fused QEQ
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Change-Id: I7ed12d55ca838f9b60cc1292f127067050e8c88b
2021-11-19 16:39:17 -05:00
f8a94a4f10
Minor fixes to align w.r.t upstream
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Change-Id: I4d8bbfe286c986f5bc603041b04f272b3f537476
2021-11-19 15:58:25 -05:00
00cbb633bf
Implement host MPI for fused QEQ
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Change-Id: I3278a72878fb7cdb64a059aaf025c039dc0d71e5
2021-11-19 15:41:37 -05:00
fb379dab15
Fused CG passes 1 & 2 for QEQ solver
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Change-Id: I5fa396d8a2f2713712056a264d2bb05b7321dc1a
2021-11-19 15:41:37 -05:00
2a1823f59d
add a missing CBRT
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Change-Id: I5f70816a2b5ac07ba88511cf3bf14017043b5e76
2021-11-19 15:41:37 -05:00
8e140b4fcd
Use tuned blocking sizes from experiment
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Change-Id: I08a837d9632a45dabd3331108314d3ffc328338c
2021-11-19 15:41:37 -05:00
23d40a1d61
report how many pair_coeff settings parameters were generated from mixing
2021-11-19 13:43:32 -05:00
f5a03cb0c6
Minor fix for compilation bug
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Change-Id: I79703cd20b12905855a2b8ec263665dd5be77604
2021-11-19 12:37:23 -05:00
74577fa584
Fix issue where direction correction in compute pair/local might not have been correct
2021-11-19 08:08:07 +01:00
7f17c55198
Merge branch 'develop' of https://github.com/lammps/lammps into compute_phase
2021-11-18 14:08:01 -08:00
4b6090a8cb
Add direction consistency check to pair/local too
2021-11-18 19:28:51 +01:00
36e4e3e746
Add ddx, dy and dz computes to compute bond/local and property/local
2021-11-18 17:22:32 +01:00
15f1c2d960
Fix inaccurate error message
2021-11-18 08:50:09 -07:00
94b11964f8
Write dump header after sort to fix incorrect atom count for multiproc
2021-11-18 08:32:41 -07:00
5616336d5e
Allow sorting with reorderflag for more than 2 billion atoms
2021-11-18 07:59:45 -07:00
8faa750f21
Merge branch 'lammps:develop' into develop
2021-11-18 14:34:12 +01:00
a5df494176
added examples
2021-11-18 14:30:26 +01:00
29471bd425
Merge branch 'develop' of github.com:lammps/lammps into big_dump_sort
2021-11-17 14:09:51 -07:00
7544f1bcf8
Fixed comm setup bug and external forces bug, still must look into if package omp needs to set external force flag to zero
2021-11-17 11:48:35 -08:00
2b480f87f1
fix segfault when using atom style smd as part of a hybrid style
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also remove redundant for clearing
2021-11-16 21:48:33 -05:00
d576b69dbc
plug memory leaks
2021-11-16 21:41:08 -05:00
d0a4c4467f
replace replicated functionality with shared code in base class
2021-11-16 13:53:52 -05:00
ed8c86d248
correct uninitialized data access bug due to shadowing of a base class member
2021-11-16 10:46:09 -05:00
c4330298e1
enforce unique labels when using labelmap command
2021-11-15 23:24:57 -05:00
766f975b74
Removed the newton checks in the gpu pair styles; reverted to mixed precision in Makefile.cuda
2021-11-13 07:00:12 -06:00
906e78c198
Merge branch 'gpu-newton-pair-on' of https://github.com/ndtrung81/lammps into gpu-newton-pair-on
2021-11-13 06:39:23 -06:00
65fb78b6d5
Finally updated the nm_split_styles, removed hard-coded r0=2^1/6 cutoff
2021-11-12 14:44:18 -05:00
cfe08ba55f
working on the manual
2021-11-12 10:32:04 +01:00
80efc8839a
fixed a grammar mistake
2021-11-11 16:36:48 +01:00
bdc4f7fb18
styled the headers
2021-11-11 16:27:09 +01:00
1c0e6578b6
changed some comments
2021-11-11 16:12:26 +01:00
4f4b18ab7e
addig smatb pairs
2021-11-11 16:06:42 +01:00
feac637a2a
Fix compile issues on CPU
2021-11-10 15:31:49 -07:00
7625b9707b
Update to latest upstream develop
2021-11-10 15:14:24 -07:00
f733453f05
Intpos ( #11 )
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* hbond comm added for rsq_hb
* lrefpos removed, extract scaled for oxDNA1
* Update pair_oxdna_hbond.cpp
* nxyz extract scaled across DNA2/RNA2
* oxDNA2/RNA2 updated to match oxDNA styling from upstream merge
* whitespace corrections
also removed unnecessary local unit vector from oxRNA2_xstk
* whitespace correction in oxdna_coaxstk
2021-11-10 09:25:13 +00:00
3b30fbb218
Merge branch 'lammps:develop' into intpos
2021-11-10 09:13:00 +00:00
