|
|
d8fbf7f0ca
|
remove last v_setup() calls from fixes
|
2021-01-21 17:36:20 -07:00 |
|
|
|
d169f6c169
|
USER-BOCS and other compute pressures
|
2021-01-21 17:27:45 -07:00 |
|
|
|
5a23b804d9
|
vtally changes to USER packages
|
2021-01-21 16:06:54 -07:00 |
|
|
|
320ba4ef8f
|
more changes to USER-MISC
|
2021-01-21 15:44:08 -07:00 |
|
|
|
5a51c74b9d
|
vtally change to fix smd
|
2021-01-21 15:41:06 -07:00 |
|
|
|
54e3ee74a2
|
changes to USER-MISC package
|
2021-01-21 15:37:18 -07:00 |
|
|
|
4397706654
|
missing a change in fix langevin/spin
|
2021-01-21 15:18:16 -07:00 |
|
|
|
c091515427
|
changed syntax for virial tallying in standard package fixes
|
2021-01-21 15:12:16 -07:00 |
|
|
|
b5525a19bc
|
changes to files with THERMO_ENERGY mask in standard packages
|
2021-01-21 13:56:50 -07:00 |
|
|
|
20650dc7ce
|
more changes
|
2021-01-21 12:16:39 -07:00 |
|
|
|
2c1b6adce3
|
change virial_atom to virial_peratom
|
2021-01-21 12:00:16 -07:00 |
|
|
|
6e3b9307a4
|
remove ecouple variable from Fix
|
2021-01-21 11:56:33 -07:00 |
|
|
|
182eb35f1a
|
changes to fixes that use THERMO_ENERGY
|
2021-01-21 11:32:11 -07:00 |
|
|
|
f54fd8fa72
|
intial refactoring of THERMO_ENERGY mask
|
2021-01-21 10:31:53 -07:00 |
|
|
|
364727acdd
|
Merge pull request #2559 from jrgissing/bond/react-reaction-constraints-bugfix
bond/react: reaction constraints bugfix
|
2021-01-18 16:59:40 -05:00 |
|
|
|
7b87f45d1a
|
Merge pull request #2554 from akohlmey/accelerator-introspection
Add accelerator introspection functionality
|
2021-01-18 11:59:00 -05:00 |
|
|
|
f65ea359ac
|
Merge pull request #2558 from akohlmey/use-math-extra
Replace redundant 3-vector function definitions in pair styles with MathExtra functions
|
2021-01-18 10:42:24 -05:00 |
|
|
|
d4a0006388
|
silence compiler warnings and remove dead code
|
2021-01-16 15:46:42 -05:00 |
|
|
|
847ad67fb6
|
silence compiler warning
|
2021-01-16 15:38:55 -05:00 |
|
|
|
1cdce9233e
|
identify offloading to Xeon Phi accelerator coprocessors
|
2021-01-16 01:07:44 -05:00 |
|
|
|
99ae866973
|
add Kokkos introspection. correct package names.
|
2021-01-16 00:57:46 -05:00 |
|
|
|
efda7559c0
|
Merge branch 'master' into accelerator-introspection
|
2021-01-16 00:15:07 -05:00 |
|
|
|
acbcf44437
|
remove math_vector.h and math_complex.h
|
2021-01-15 17:52:21 -05:00 |
|
|
|
37cd54bd57
|
convert ewald disp to use MathExtra and copy features from math_complex.h and math_vector.h not available
|
2021-01-15 17:52:10 -05:00 |
|
|
|
49bc05aa1b
|
replace use of math_vector.h with math_extra.h in some more pair styles
|
2021-01-15 17:25:44 -05:00 |
|
|
|
a7c02bb6b8
|
Update fix_bond_react.cpp
|
2021-01-15 16:58:18 -05:00 |
|
|
|
303156848b
|
remove use of math_vector.h from /sphere integrator fixes
|
2021-01-15 16:55:23 -05:00 |
|
|
|
3269f6a2e3
|
bond/react: reaction constraints bugfix
bug could occur if subsequent reaction has fewer constraints than previous
|
2021-01-15 16:52:39 -05:00 |
|
|
|
be1fb12bfa
|
convert use of per-style vec3_*() functions to use MathExtra:: functions
|
2021-01-15 16:13:13 -05:00 |
|
|
|
33a0c30cfe
|
add const for better optimization, add overload for scaleadd3()
|
2021-01-15 16:12:14 -05:00 |
|
|
|
675256f72d
|
replace vec3_*() functions in Tersoff class with equivalent from MathExtra::
|
2021-01-15 15:21:07 -05:00 |
|
|
|
f2c2876f8f
|
add second version of scale3 with alternate argument list to match MANYBODY inlines
|
2021-01-15 15:20:14 -05:00 |
|
|
|
fdb34f52d7
|
Merge branch 'master' into collected-small-changes
|
2021-01-15 14:45:16 -05:00 |
|
|
|
5e6411ea5a
|
Merge pull request #2514 from oywg11/tersoff-shift
Add a shift option to most Tersoff potential variants
|
2021-01-15 13:59:56 -05:00 |
|
|
|
fef1816927
|
Merge branch 'whitespace-fix' into eam-he-pair-style
|
2021-01-14 14:33:38 -05:00 |
|
|
|
59ef2e17ea
|
add eam/he pair style to distribution
|
2021-01-13 22:24:44 -05:00 |
|
|
|
2c26f9d14d
|
Merge branch 'whitespace-fix' into accelerator-introspection
|
2021-01-12 20:26:46 -05:00 |
|
|
|
22bf810b63
|
recover current package names. this will become simpler once #2525 is implemented
|
2021-01-12 20:23:57 -05:00 |
|
|
|
3d3590f02d
|
add c-library interface and export to python
|
2021-01-12 20:10:47 -05:00 |
|
|
|
2b1a93bd15
|
expand accelerator output options
|
2021-01-11 23:18:10 -05:00 |
|
|
|
56909e88b1
|
implement accelerator introspection for GPU package
|
2021-01-11 17:03:23 -05:00 |
|
|
|
db2eefae5c
|
consistently allow comments in molecule file section headers
|
2021-01-11 16:12:31 -05:00 |
|
|
|
1f23fd4829
|
convert back to degrees when writing class 2 impropers
|
2021-01-11 15:39:12 -05:00 |
|
|
|
c5298c24be
|
start creating API for querying accelerator package features
|
2021-01-11 11:08:22 -05:00 |
|
|
|
4758e43a2e
|
add support for setting -DLMP_GPU when the GPU package is installed
|
2021-01-11 10:18:09 -05:00 |
|
|
|
1f8faeda5b
|
Merge branch 'whitespace-fix' into tersoff-shift
|
2021-01-11 09:50:24 -05:00 |
|
|
|
cbca189490
|
Merge branch 'master' into tersoff-shift
|
2021-01-11 04:30:11 -05:00 |
|
|
|
c21ec5f7e8
|
attempt to reduce the negative performance impact of adding the shift option
|
2021-01-11 04:20:43 -05:00 |
|
|
|
ab3fdc718d
|
pass local tests
|
2021-01-11 10:33:26 +02:00 |
|
|
|
eec0cc4921
|
clean the codes
|
2021-01-11 08:48:40 +02:00 |
|
