fb379dab15
Fused CG passes 1 & 2 for QEQ solver
...
Change-Id: I5fa396d8a2f2713712056a264d2bb05b7321dc1a
2021-11-19 15:41:37 -05:00
2a1823f59d
add a missing CBRT
...
Change-Id: I5f70816a2b5ac07ba88511cf3bf14017043b5e76
2021-11-19 15:41:37 -05:00
8e140b4fcd
Use tuned blocking sizes from experiment
...
Change-Id: I08a837d9632a45dabd3331108314d3ffc328338c
2021-11-19 15:41:37 -05:00
b2dae36eb9
discuss mixing informational message
2021-11-19 14:36:00 -05:00
3d4b0121cb
improve pair hybrid documentation with respect to mixing
2021-11-19 14:18:55 -05:00
23d40a1d61
report how many pair_coeff settings parameters were generated from mixing
2021-11-19 13:43:32 -05:00
ff2751bf91
Merge pull request #10 from arghdos/fix_missing_hd
...
Minor fix for compilation bug
2021-11-19 10:41:26 -07:00
f5a03cb0c6
Minor fix for compilation bug
...
Change-Id: I79703cd20b12905855a2b8ec263665dd5be77604
2021-11-19 12:37:23 -05:00
b55ea05f3b
Add some example tags for force style tests
2021-11-19 09:23:47 -05:00
4ac351eba6
Add tags to force-style tests
...
Adds an optional "tags" entry in the force style test YAML. This is a
comma-separated list of keywords, which are parsed by CMake and added as labels
for CTest. This allows more fine-grained filtering of tests. Any
newly-generated YAML file automatically adds the "generated" tag.
2021-11-19 09:23:31 -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
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
229ce0a61b
Merge pull request #3027 from yihengwuKP/fix-reorder-remd
...
Fix the indent and ot bugs in reorder_remd_traj.py
2021-11-17 14:11:12 -05:00
377b5b4ab3
Merge pull request #3020 from akohlmey/collected-small-changes
...
Collected small changes and fixes
2021-11-17 14:00:13 -05:00
d178a5ffa3
Extended test script
2021-11-17 13:12:44 +00:00
ef30e3bd35
clarifications and corrections for the discussion of the main git branches
2021-11-17 06:58:44 -05:00
2b480f87f1
fix segfault when using atom style smd as part of a hybrid style
...
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
1c1cd60baf
Fix the indent and ot bugs in reorder_remd_traj.py
2021-11-15 18:21:17 -06:00
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
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 )
...
* 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
367c9dff05
Compilable kokkos dynamical matrix command
2021-11-09 15:21:39 -08:00
25db8a21bc
account for increased floating point errors when summing numbers to zero
2021-11-07 08:29:16 -05:00
ac6654cf0c
skip MPI tests if they would be oversubscribing the available processors
2021-11-07 08:28:16 -05:00
16c50b3873
whitespace
2021-11-07 08:27:25 -05:00
7c5640c1c9
we may call ->set_molecule() only in MOLECULE mode
2021-11-05 16:27:58 -04:00
49258e9301
add missing assignment
2021-11-05 16:19:19 -04:00
03e3dfa94d
Merge branch 'develop' of https://github.com/lammps/lammps into kk_update_3.5.0
2021-11-05 13:46:50 -04:00
d1403c62c8
update restrictions note for dump_modify
2021-11-05 10:56:54 -04:00
ebb3dcd9ff
Remove error message
2021-11-04 20:20:07 -06:00
07a25144ee
Remove error from dump.h
2021-11-04 20:06:30 -06:00
136c15a8ba
Allow dump sort to work with more than 2 billion atoms
2021-11-04 19:59:48 -06:00
a4ceda9706
Merge pull request #2940 from akohlmey/multi-config-support
...
Support multi-config builds with CMake
2021-11-04 15:21:58 -07:00
5e7f2cf54f
Changed tab spacing from 4 to 2, to be in line with lammps standards
2021-11-04 14:33:16 -07:00
18c78e1625
Merge branch 'master' into OptimizedDynamicalMatrix
2021-11-04 14:23:50 -07:00
b3c5f6a4fd
whitespace
2021-11-04 16:48:29 -04:00
