2f52eee6bf
kspace refactor compiles for KSPACE and USER-OMP
2018-10-19 15:11:37 -04:00
9090fd0255
propagate the kspace change to a the first few kspace styles
2018-10-18 16:31:17 -04:00
41fff2979e
Merge pull request #1077 from dschwen/warnings_1076
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Fix compile warnings when building with pedantic flags
2018-08-27 17:14:34 -06:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
4b2629d8ba
recompile/recompute/reinit -> re-compile/re-compute/re-init
2018-08-22 22:18:16 -04:00
c9131cf1de
drop FFTW2 support, and change doc pages
2018-08-15 13:54:37 -06:00
7ec52784cb
more changes to doc pages and CMakeLists.txt
2018-08-14 15:44:25 -06:00
5daf1fe0d4
remove deprecated 'register' keyword. closes #922
2018-05-18 17:43:18 -04:00
6226ec8831
import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h
2018-05-10 01:32:57 -04:00
5670dc5e6e
replace variable length array in msm with new/delete
2018-05-04 18:09:25 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
5221ac2d55
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
e9ac8ba01e
cleanup embedded or trailing tabs
2018-03-16 13:21:54 -04:00
59dbb49cf9
remove trailing whitespace
2018-03-16 12:37:27 -04:00
ee862d8bf5
replace leading tabs
2018-03-16 12:34:33 -04:00
94a923191a
more whitespace cleanup
2018-03-15 22:02:02 -04:00
6c058fb56c
avoid division by zero in ewald for empty and uncharged systems. require kspace_modify gewald
2018-01-05 20:14:25 -05:00
91993b236d
avoid division by zero in PPPM for empty and uncharged systems. require kspace_modify gewald
2018-01-05 19:52:51 -05:00
5ecc3ce366
avoid division by zero when trying to run PPPM on a system without atoms
2018-01-04 20:44:40 -05:00
0966e14e73
more changes to rRESPA neighbor lists
2017-10-17 17:33:01 -06:00
4ec07422f0
avoid division by zero when using cutoff 0.0 with pair_modify shift yes
2017-07-14 23:33:00 -04:00
c24fca61f3
fix possible uninitialized data access with pppm and pppm/disp
2017-07-12 18:14:11 -04:00
9eeb97b039
Merge pull request #544 from akohlmey/tip4p-triclinic
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Correct handling of triclinic box support in pppm/tip4p and pppm/tip4p/omp
2017-07-03 12:24:18 -06:00
73b948dcfc
pppm must be fully reinitialized after switching to triclinic box to avoid memory corruption
2017-06-23 10:01:45 -04:00
c5430b0a26
print info messages when changing qqr2e constant in fully CHARMM compatible pair styles
2017-06-22 18:41:44 -04:00
488d1b7a79
correct find_M() function in pppm/tip4p to properly account for ghost atoms not being in lamda space with triclinic cells
2017-06-22 17:36:18 -04:00
60c3f3d64c
use CHARMM energy conversion factor with new CHARMM pair styles
2017-06-22 09:15:15 -06:00
b9029ada77
fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p
2017-06-22 00:07:59 -04:00
2988508cee
correct indexing bug in pair style lj/long/tip4p/long
2017-06-20 17:53:45 -04:00
2e728972e2
make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and lj/long/tip4p/long/omp consistent with the reset of tip4p styles
2017-06-07 17:09:45 -04:00
4b8d2e829c
triclinic member variable is referenced in destructor and thus must be initialized in constructor
2017-05-30 07:41:01 -04:00
51fc386e72
correct the inner loop range for resetting cutoffs when redefining a pair style
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this was reported by frank uhlig on lammps-users for lj/cut, but it applies to many more pair styles
2017-05-16 00:26:18 -04:00
dcc5472cba
Merge pull request #452 from akohlmey/small-fixes-and-updates
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Small fixes and updates
2017-05-04 11:23:23 -06:00
addd87c0f7
new Section package and start doc pages and build scripts
2017-05-04 11:22:20 -06:00
197ce4580b
avoid division by zero also for ewald/disp
2017-04-21 17:27:08 -04:00
8f14511831
avoid division by zero by initializing unset (=automatic) g_ewald parameters to some number > 0.
2017-04-21 16:46:27 -04:00
28bdebd3c0
avoid segfault when calling PPPM*::memory_usage() before grid communication is initialized
2017-03-28 07:50:48 -04:00
394e9b42b0
new CHARMM pair styles with force swithing/shifting
2017-03-24 13:53:07 -06:00
554531a302
update permissions
2017-03-20 13:51:36 -04:00
7dd60f9737
Fix typos in src files
2017-03-05 21:03:40 -05:00
1cd4c48ccc
new SNAP potential for W
2017-02-21 15:49:21 -07:00
cb982f2f28
sync 13Feb17 patch back to GH
2017-02-13 09:05:03 -07:00
191453e1c7
Merge branch 'master' into fft-cleanup
2017-02-03 16:53:10 -05:00
9d1991bf84
remove support for obsolete legacy FFT libraries and point -DFFT_FFTW to FFTW3
2017-02-02 08:10:23 -05:00
2023fa28e0
consistent #ifdefs for fft3d variable (2)
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this variable is only used when FFTW3
is enabled, so its declaration and
initialization should be protected
under the same conditions to avoid
compiler warnings
2017-01-27 08:35:37 -07:00
5b29515849
fft3d: use C++ loop declarations
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the variable (offset) is only
used in a subset of numerous
scenarios with #ifdef, it seems
better just to have each loop
declare it as needed.
(avoids compiler warnings)
2017-01-27 08:35:37 -07:00
5b18421dd2
fft3d : remove unused variables
2017-01-27 08:35:37 -07:00
cf95ea0709
fft3d: only declare variables when used
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avoids compiler warnings
2017-01-27 08:35:36 -07:00
6a74a81da0
consistent #ifdefs for fft3d variable
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this variable is only used when FFTW3
is enabled, so its declaration and
initialization should be protected
under the same conditions to avoid
compiler warnings
2017-01-27 08:35:36 -07:00
3f46b6d782
fix bugs from incorrect code synchronization
2017-01-16 11:15:54 -05:00
