a40db8ddf1
Fix for hybrid pair style with certain combinations of USER-INTEL styles.
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Specifically, fixes issue where memory was not zeroed correctly with a hybrid
pair style including an intel variant and a non-intel variant combined with
intel variant(s) of non-pair styles.
2021-02-19 05:59:25 -08:00
51a20175c9
more code formatting consistency changes for loops and conditionals
2020-12-30 09:47:45 -05:00
382ade15fe
more consistent formatting of for/while loops and if statements
2020-12-30 09:09:08 -05:00
adf74b3a22
use https://lammps.sandia.gov based URLs consistently
2020-10-21 16:45:30 -04:00
ab08a27731
correct data layout for creating integrate style
2020-09-25 18:00:47 -04:00
429cc0cacf
add missing updates for symbolic constants in Atom class
2020-09-16 23:19:10 -04:00
f1ef7d85a8
T2345: Replace instances of NULL with nullptr
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The following changes have been applied to src and lib folders:
regex replace: ([^"_])NULL ⇒ \1nullptr (8968 chgs in src, 1153 in lib)
Manually find/change: (void \*) nullptr ⇒ nullptr (1 case)
regex find: ".*?nullptr.*?"
Manually ~14 cases back to "NULL" in src, ~2 in lib
regex finds a few false positive where nullptr appears between two
strings in a function call
2020-09-12 09:34:38 -06:00
f67bd8eb5d
more KOKKOS, USER-OMP, and USER-INTEL include file cleanup
2020-09-03 10:54:06 -04:00
6113169a47
IWYU based include statement cleanup
2020-09-02 17:39:34 -04:00
96d8d12a88
replace calls to force->*numeric() with the corresponding utils::*numeric()
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this also removes the now obsolete functions from Force
2020-08-29 20:31:02 -04:00
c589dd5894
consistent initialization and setting of _nthreads and comm->nthreads
2020-07-13 15:59:29 -04:00
0bedebc083
migrate omp constructs to new macros
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These changes were automatically generated using the script
posted in https://github.com/lammps/lammps/pull/1651#issuecomment-525814475
2020-03-20 12:47:03 -04:00
f8ad7cc90f
refactor fix for detecting intel pair styles in hybrid pair styles
2020-01-07 15:09:50 -05:00
a63792a07a
need to explicitly run pair_init_check() inside kspace_init_check() for hybrid styles
2020-01-03 01:40:20 -05:00
2f6018b099
use regex pattern matching to make style lookup more specific with less code
2020-01-03 01:39:35 -05:00
e11374d433
print intel package status message only once per run
2020-01-03 01:37:12 -05:00
e57c3c04d0
Bug fixes for use of uninitialized variable and strict-aliasing in USER-INTEL.
2019-08-01 05:32:18 -07:00
d3d4b420ba
USER-INTEL: Changes to support LAMMPS_BIGBIG in USER-INTEL + fixed check for per-atom virials + fixed check for exclusion with offload.
2019-05-13 05:02:46 -07:00
1c795a6be3
remove trailing blanks
2018-12-01 21:38:22 -05:00
bea0a3091d
Fix to allow suffix and pair hybrid to work together with USER-INTEL.
2018-10-15 10:25:39 -07:00
c37deebffa
Adding full hybrid support to USER-INTEL package and fixing bug with EAM parameter initialization.
2018-10-11 05:12:00 -07:00
61e2cd3f61
avoid requesting threaded neighbor lists that are both threaded via USER-OMP and USER-INTEL
2018-10-05 16:03:11 +02:00
38a998c03c
Fix misc. warnings ( #1076 )
2018-08-24 14:58:28 -06:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
994fd2af0e
move enum{NSQ,BIN,MULTI} to the Neighbor class in neighbor.h
2018-05-09 23:46:09 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
56e633a2cf
error out on trying to compile USER-INTEL with -DLAMMPS_BIGBIG
2017-12-19 14:54:35 -05:00
14aa036f36
add missing header files to USER-INTEL package
2017-12-01 15:53:02 -05:00
cf24dd0265
Adding pair style dpd/intel and dihedral style fourier/intel
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Adding raw performance numbers for Skylake xeon server.
Fixes for using older Intel compilers and compiling without OpenMP.
Fix adding in hooks for using USER-INTEL w/ minimization.
2017-10-02 04:53:17 -07:00
e634c5a2de
memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 08:53:53 -06:00
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
9b9f6d6fe2
USER-INTEL upgrade from M Brown
2017-06-16 16:56:28 -06:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
e364b80724
added length keyword to python command
2016-12-16 10:24:25 -07:00
f509f133af
patch 13Dec16: neighbor refactor, Stan pppm/disp bug fix, M Brown INTEL package updates
2016-12-13 17:14:28 -07:00
c9c2ae6c61
new neighbor list changes
2016-09-07 13:42:58 -06:00
788ba55436
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15226 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-28 13:29:16 +00:00
b50f71cd96
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14765 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-03-22 00:15:54 +00:00
db9fe7ac9f
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14499 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-26 15:11:58 +00:00
72ebb1dd9b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14386 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-19 18:30:53 +00:00
354e20f431
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-30 20:04:06 +00:00
1eeeb028f9
Small tweak for compatibility with different versions of lscpu
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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14162 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-22 19:05:46 +00:00
3830813864
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14147 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-21 19:58:57 +00:00
448b9f66f0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14058 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-09-24 20:18:19 +00:00
1403acd501
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13173 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-04 21:46:10 +00:00
4a0b9a3c5a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12867 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-05 18:36:18 +00:00
44d9a3bf59
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12860 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-01-05 15:43:05 +00:00
baccbaeda8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12851 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-12-22 22:12:30 +00:00
f64853170b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12537 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-24 22:14:21 +00:00
