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
...
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
...
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
5abd6e5122
reordering operations in Pair::init_style() to avoid segfaults w/o a kspace style
2017-01-16 11:08:48 -05:00
c31f1e9f22
add fix mscg command, example, lib
2017-01-09 13:36:40 -07:00
142770cb2a
enable pppm/tip4p to work with triclinic
2017-01-06 10:38:32 -07:00
83da5d3b5d
Merge pull request #323 from akohlmey/pppm-cg-triclinic
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synchronize pppm/cg with changes in pppm and remove block on triclinic
2017-01-06 10:10:09 -07:00
f6a819580c
pair TIP4P bug fix for cutoffs >> box size
2017-01-06 09:57:27 -07:00
634eb357d2
synchronize pppm/cg with pppm and remove block on triclinic
2016-12-24 16:09:18 -05:00
ae5764beac
added functionity to lib interface
2016-12-13 16:22:17 -07:00
a5c6104d64
Initialize pointers in KSPACE
2016-11-07 16:54:59 +01:00
f0131393e0
Merge pull request #248 from akohlmey/collected-small-fixes
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collected small bugfixes and updates
2016-11-04 10:58:42 -06:00
c8f4b55588
avoid uninitialized data for using ewald/disp with lj only
2016-11-01 16:48:30 -04:00
782a328080
avoid memory leaks when using kspace solvers for lennard-jones
2016-11-01 14:55:13 -04:00
e81ae21dbd
do not access uninitialized data for ewald/disp and pppm/disp
2016-11-01 14:54:16 -04:00
35753b8f08
add error location propagation to force->bounds() and force->boundsbig()
2016-10-26 15:53:02 -04:00
9b2d5ff3e7
remove executable permissions on non-executables and non-scripts
2016-09-08 14:45:07 -04:00
3bb3c1a45c
add pppm/kk and fix reax/c issues
2016-09-06 10:46:51 -06:00
b5836fa491
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15401 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-30 14:47:01 +00:00
ae255c847b
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15375 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-27 22:51:18 +00:00
ddd85f006c
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15369 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-07-27 14:04:56 +00:00
876b033ea8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15083 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-31 16:33:07 +00:00
eb8fdc4ab6
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14831 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-04-15 16:08:22 +00:00
