1370385c8c
patch 23Jun17
2017-06-23 17:10:59 -06:00
2240c3d7d3
Merge pull request #548 from lammps/doc-update
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doc page clarifications for CHARMM energy and dipole pre-factors
2017-06-23 16:48:37 -06:00
4fcbd58d5a
doc page clarifications for CHARMM energy and dipole pre-factors
2017-06-23 15:54:14 -06:00
25a5d12af3
Merge pull request #541 from lammps/charmm
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use CHARMM energy conversion factor with new CHARMM pair styles
2017-06-23 09:10:04 -06:00
feb500b526
reword the kspace_modify fftbench keyword docs to reflect the current state (i.e. off by default) of code
2017-06-22 19:17:41 -04:00
a714b57741
make neighbor list reset message for minimization more explicit
2017-06-22 19:07:57 -04:00
c5430b0a26
print info messages when changing qqr2e constant in fully CHARMM compatible pair styles
2017-06-22 18:41:44 -04:00
60c3f3d64c
use CHARMM energy conversion factor with new CHARMM pair styles
2017-06-22 09:15:15 -06:00
7a4a569859
Merge pull request #540 from lammps/neighrespa
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fix issue with rRESPA inner/middle neighbor lists
2017-06-22 07:54:12 -06:00
4fc3f4f7e5
Merge pull request #538 from akohlmey/collected-small-changes
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Collected small changes and bugfixes
2017-06-22 07:52:21 -06:00
b0ddabbcde
update examples for fix filter/corotate to comply with new CHARMM restrictions
2017-06-22 00:19:21 -04:00
de3157f720
document new restrictions to CHARMM compatible dihedral styles
2017-06-21 19:31:40 -04:00
0c6a751751
may check for 1-4 scaling factors in CHARMM dihedral styles only when "weightflag" is set, since they may be used with amber
2017-06-21 19:29:31 -04:00
612b44a895
enforce using 'special_bonds charmm' for dihedral styles charmm and charmmfsw
2017-06-21 19:15:52 -04:00
684b7334a5
enforce that CHARMM dihedral styles are run at the same r-RESPA level as pair
2017-06-21 19:08:02 -04:00
1fc2eb1e3e
fix issue with rRESPA inner/middle neighbor lists
2017-06-21 15:12:51 -06:00
e69ef56f10
Merge pull request #539 from lammps/neighsize
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insure compute pair/property local will use a copy of granular neighbor list
2017-06-21 15:03:12 -06:00
7dc380b113
insure compute pair/property local will use a copy of granular neigh list
2017-06-21 12:44:35 -06:00
1a77135ed6
whitespace cleanup in docs
2017-06-21 09:38:10 -04:00
f45c7e1fb0
update fix ti/spring docs to reflect it is part of USER-MISC
2017-06-21 09:36:30 -04:00
0cfe8980d4
dead code removal
2017-06-20 22:07:40 -04:00
2988508cee
correct indexing bug in pair style lj/long/tip4p/long
2017-06-20 17:53:45 -04:00
15c596153a
remove dead code
2017-06-20 17:38:28 -04:00
e13c94ed4f
fix uninitialized variable bug spotted by coverity scan
2017-06-20 17:25:01 -04:00
812f1a8fab
remove local variables shadowing global ones in BondsOMP()
2017-06-20 17:20:57 -04:00
218bc92c82
make pre-processor defines for using libc's qsort() consistent
2017-06-20 17:13:42 -04:00
ffa906de6f
add C++ format identifiers to .h files
2017-06-20 16:18:34 -04:00
cccf72a21d
make certain class member list is initialized to NULL before assigned to a neighbor list
2017-06-20 16:09:11 -04:00
87c028ed02
patch 20Jun17
2017-06-20 12:06:02 -06:00
84b530cca1
Merge pull request #537 from lammps/neb
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minor changes to NEB doc pages and examples
2017-06-20 09:38:32 -06:00
50c9167913
small formatting correction in fix neb docs
2017-06-20 10:36:30 -04:00
d2610d9e7c
minor changes to NEB doc pages and examples
2017-06-20 08:19:23 -06:00
326a8a1289
Merge pull request #536 from akohlmey/fix-nvcc-openmp-conflicts
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Implement workaround for NVCC incompatibilities with OpenMP directives
2017-06-20 07:44:40 -06:00
b5300724bb
Merge pull request #533 from lammps/user-intel
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Updates for USER-INTEL package and NEB command flags/docs updates and issues
2017-06-20 07:44:17 -06:00
e129f18e6f
Merge pull request #530 from akohlmey/no_static_sort_in_dump
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Refactor Dump and Irregular classes to remove static class members
2017-06-20 07:43:49 -06:00
8c54fcd1b6
cleanup from aidan for fix reax/c/species and its KOKKOS version
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this version eliminates the need for the PBCconnected list and avoids having to access the spec_atom array for ghost atoms
2017-06-19 17:31:54 -04:00
f5047ac3c7
augment fix shardlow check for ordering fixes to be KOKKOS compatible
2017-06-19 17:23:23 -04:00
164cedf353
protect all OpenMP pragmas with ifdefs and add special conditions for nvcc to ignore unsupported directives
2017-06-19 15:31:20 -04:00
3c329d1707
massive whitespace cleanup in USER-INTEL
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removed are:
- DOS/Windows text format carriage return characters (^M)
- tabs replaced with spaces (tabs are evil!!)
- trailing whitespace
2017-06-19 13:23:01 -04:00
b687d16177
insert C++ file format indicator comments
2017-06-19 13:03:23 -04:00
9d3e34e492
add missing reference for lj/smooth/linear
2017-06-19 11:23:30 -04:00
8988b692a3
modified the documentation, first and last freeend can have different spring constants
2017-06-19 16:30:42 +02:00
c97415aefa
corrected the initial free end
2017-06-19 14:57:39 +02:00
9b8de3ba29
remove ifdefs for selecting between plain and hybrid merge sort. use hybrid only.
2017-06-17 09:30:41 -04:00
cd88b31450
same PR, also has cosmetic changes to new fix neb options
2017-06-16 17:02:05 -06:00
9b9f6d6fe2
USER-INTEL upgrade from M Brown
2017-06-16 16:56:28 -06:00
c1b0b1b3f9
restore old qsort() based code and add preprocessor directives to switch
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-DLMP_USE_LIBC_QSORT will use qsort() from libc to sort (requires static/global variables).
-DLMP_USE_MERGE_SORT will use a plain merge sort. slightly slower for expensive comparisons.
-DLMP_USE_HYBRID_SORT will use hybrid merge sort. faster than merge sort (no static/global variables)
2017-06-16 18:17:48 -04:00
bc0241576f
Merge pull request #532 from akohlmey/restore-heuristics-in-fix-shardlow
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recover running USER-DPD with USER-OMP and suffixes
2017-06-16 09:46:58 -06:00
2a6f026853
mergesort performance improvements
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- use insertion sort to pre-sort data in 32-element chunks
- swap pointers between merge runs instead of copying the data
2017-06-16 08:05:55 -04:00
8728a8ddae
restore heuristics for checking against integrators that broke after PR #499 was merged
2017-06-15 15:16:50 -04:00
