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501 Commits

Author SHA1 Message Date
julient31 cb6b498127 Commit JT 042219 
- change ntot -> nlocal
 2019-04-22 14:43:01 -06:00
julient31 a696b26301 Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin 
Conflicts:
	src/SPIN/pair_spin_exchange.cpp
	src/atom.cpp
	src/pair.cpp
 2019-04-19 15:02:25 -06:00
Axel Kohlmeyer ab5c3b0386
protect against possible buffer overflow 2019-04-04 16:51:37 -04:00
Axel Kohlmeyer 2f20581b29
Merge pull request #1374 from akohlmey/collected-small-fixes 
Collected small changes for the next patch release
 2019-03-25 13:15:45 -04:00
Axel Kohlmeyer b975d59d9f
make use of copymode flag in pair style destructors consistent 2019-03-22 05:15:02 -04:00
Sebastian Hütter 985fc86aa3 use ev_init for kspace 2019-03-13 17:55:30 +01:00
Sebastian Hütter 06a57dd659 use ev_unset for all pair styles 2019-03-13 17:49:16 +01:00
julient31 7a2d326103 Commit JT 010819 
- commit before co
 2019-01-08 09:19:49 -07:00
Axel Kohlmeyer 0165f18d59
Merge pull request #1241 from akohlmey/collected-small-fixes 
Collected small changes and updates for stable release
 2018-12-07 11:28:26 -05:00
Axel Kohlmeyer 1c795a6be3 remove trailing blanks 2018-12-01 21:38:22 -05:00
Axel Kohlmeyer c69fc90588 detect more incompatible setups for fix tune/kspace, and document 2018-12-01 02:48:22 -05:00
Axel Kohlmeyer 4c021dad37 port spell fixes to source code 2018-11-20 00:09:11 -05:00
Axel Kohlmeyer b34dac41c2 port documentation spelling fixes to comments or strings in source code. 2018-11-19 16:15:24 -05:00
julient31 ddd5e61254 Commit JT 111418 
- removed muk table (size kmax3d, mem fault)
 2018-11-14 09:46:16 -07:00
julient31 9727fdc473 Commit JT 110818 
- correct bug (match ewald/disp results for vir)
- started correct mag. part
 2018-11-08 16:17:43 -07:00
Axel Kohlmeyer 2f52eee6bf kspace refactor compiles for KSPACE and USER-OMP 2018-10-19 15:11:37 -04:00
Axel Kohlmeyer 9090fd0255 propagate the kspace change to a the first few kspace styles 2018-10-18 16:31:17 -04:00
julient31 d5fe8857cc Commit JT 100518 
- correction torque ewald_dipole
- idem ewald_dipole_spin to check
 2018-10-05 14:01:29 -06:00
julient31 a745a0aed0 Commit JT 100318 
- correction forces ewald_dipole
- correction mag. dipolar energy
 2018-10-03 10:23:58 -06:00
julient31 19aaf294e5 Commit JT 092718 
- renamed pair/spin/long functions
- started to work on debugging ewald_dipole (force errors)
 2018-09-27 10:46:52 -06:00
julient31 6b4303c405 Commit2 JT 092418 
- initialized g_ewald before Newton solver
- mu2 is now adim in ewald_dipole_spin
 2018-09-24 16:40:59 -06:00
julient31 53a779067e Commit JT 092418 
- ewald_dipole_spin added
- accuracy problem (with eval of gewald and Newton solver)
 2018-09-24 10:59:17 -06:00
julient31 407392f6bf Commit JT 092118 
- ewald_dipole with virial, torque and slabcorr
- run and valgrind test ok

Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin

Conflicts:
	src/KSPACE/ewald_dipole.cpp
 2018-09-21 08:33:02 -06:00
julient31 cdde878d60 Commit JT 091618 
- merge with modifs Stan 1
- energy correction

Merge branch 'pppm_spin' of github.com:julient31/lammps into pppm_spin

Conflicts:
	src/KSPACE/ewald_dipole.cpp
 2018-09-16 09:42:27 -06:00
Stan Gerald Moore (stamoor) b9e33e631f Fix bug in ewald_dipole forces 2018-09-15 13:34:24 -06:00
julient31 82a5346ab1 Commit JT 091418 
- created pair_spin_long_qsymp
- modified ewald_dipole
 2018-09-14 15:09:59 -06:00
Stan Gerald Moore (stamoor) a76457ef22 Fix bug in ewald_dipole structure factor 2018-09-14 13:05:48 -06:00
Stan Gerald Moore (stamoor) e6b5112ddc Fix issues in ewald_dipole 2018-09-13 14:36:54 -06:00
julient31 16911adcea Commit1 JT 083018 
- started to work on ewald_dipole (not yet triclinic)
- compiles and runs (no memory issue)
- check the energy accuracy
 2018-08-30 07:33:25 -06:00
Steve Plimpton 41fff2979e
Merge pull request #1077 from dschwen/warnings_1076 
Fix compile warnings when building with pedantic flags
 2018-08-27 17:14:34 -06:00
Daniel Schwen 92a4dc25b1 Fix unused params in packages (#1076) 2018-08-24 10:42:08 -06:00
julient31 cf1d421e10 Commit JT 082318 
- corrected memory errors in pppm_dipole and pppm_dipole_spin
- created fm_long in atom_vec_spin
- fm_long added to fm in initial_integrate (in ComputeInteractionsSpin)
 2018-08-23 15:18:30 -06:00
Axel Kohlmeyer 4b2629d8ba recompile/recompute/reinit -> re-compile/re-compute/re-init 2018-08-22 22:18:16 -04:00
julient31 8d79db03d3 Commit1 JT 082118 
- created pppm_dipole_spin.h/cpp (child-class of pppm_dipole)
- improved pair_spin_long.h/cpp
- created documentation for pair_spin_long
- new 3xN fm_long vector in atom_vec_spin (with associated comm)
 2018-08-21 13:47:38 -06:00
julient31 5e287033f7 Commit1 JT 081618 
- converted pppm_spin for long range spin-spin interactions
- modified kspace, pair,and pair_hybrid to add spinflag
 2018-08-16 10:13:18 -06:00
Steven J. Plimpton c9131cf1de drop FFTW2 support, and change doc pages 2018-08-15 13:54:37 -06:00
julient31 e1ab38439b Commit2 JT 081418 
- converted pppm_dipole toward spin quantities
- need to check if can handle ferrimagnets
 2018-08-14 17:09:44 -06:00
Steven J. Plimpton 7ec52784cb more changes to doc pages and CMakeLists.txt 2018-08-14 15:44:25 -06:00
julient31 062c1a04fc Commit JT 081418 
- initial commit pppm_spin branch
- copied short_range spin files (src/SPIN)
- copied/renamed Stan's file (from pppm_dipole branch)
 2018-08-14 14:42:01 -06:00
Axel Kohlmeyer 5daf1fe0d4 remove deprecated 'register' keyword. closes #922 2018-05-18 17:43:18 -04:00
Axel Kohlmeyer 6226ec8831 import enum{GEOMETRIC,ARITHMETIC,SIXTHPOWER} from pair.h 2018-05-10 01:32:57 -04:00
Axel Kohlmeyer 5670dc5e6e replace variable length array in msm with new/delete 2018-05-04 18:09:25 -04:00
Axel Kohlmeyer e4071d7f46 replace C-style include files with their C++ equivalents 2018-04-27 18:00:24 -04:00
Steven J. Plimpton 5221ac2d55 add placeholders to include files for error messges 2018-04-03 17:48:31 -06:00
Axel Kohlmeyer e9ac8ba01e cleanup embedded or trailing tabs 2018-03-16 13:21:54 -04:00
Axel Kohlmeyer 59dbb49cf9 remove trailing whitespace 2018-03-16 12:37:27 -04:00
Axel Kohlmeyer ee862d8bf5 replace leading tabs 2018-03-16 12:34:33 -04:00
Axel Kohlmeyer 94a923191a more whitespace cleanup 2018-03-15 22:02:02 -04:00
Axel Kohlmeyer 6c058fb56c avoid division by zero in ewald for empty and uncharged systems. require kspace_modify gewald 2018-01-05 20:14:25 -05:00
Axel Kohlmeyer 91993b236d avoid division by zero in PPPM for empty and uncharged systems. require kspace_modify gewald 2018-01-05 19:52:51 -05:00
Axel Kohlmeyer 5ecc3ce366 avoid division by zero when trying to run PPPM on a system without atoms 2018-01-04 20:44:40 -05:00
Steve Plimpton 0966e14e73 more changes to rRESPA neighbor lists 2017-10-17 17:33:01 -06:00
Axel Kohlmeyer 4ec07422f0 avoid division by zero when using cutoff 0.0 with pair_modify shift yes 2017-07-14 23:33:00 -04:00
Axel Kohlmeyer c24fca61f3 fix possible uninitialized data access with pppm and pppm/disp 2017-07-12 18:14:11 -04:00
sjplimp 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
Axel Kohlmeyer 73b948dcfc pppm must be fully reinitialized after switching to triclinic box to avoid memory corruption 2017-06-23 10:01:45 -04:00
Axel Kohlmeyer c5430b0a26 print info messages when changing qqr2e constant in fully CHARMM compatible pair styles 2017-06-22 18:41:44 -04:00
Axel Kohlmeyer 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
Steve Plimpton 60c3f3d64c use CHARMM energy conversion factor with new CHARMM pair styles 2017-06-22 09:15:15 -06:00
Axel Kohlmeyer b9029ada77 fix bug in incorrect use of O coordinate instead of M coordinate in pppm/tip4p 2017-06-22 00:07:59 -04:00
Axel Kohlmeyer 2988508cee correct indexing bug in pair style lj/long/tip4p/long 2017-06-20 17:53:45 -04:00
Axel Kohlmeyer 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
Axel Kohlmeyer 4b8d2e829c triclinic member variable is referenced in destructor and thus must be initialized in constructor 2017-05-30 07:41:01 -04:00
Axel Kohlmeyer 51fc386e72 correct the inner loop range for resetting cutoffs when redefining a pair style 
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
sjplimp dcc5472cba Merge pull request #452 from akohlmey/small-fixes-and-updates 
Small fixes and updates
 2017-05-04 11:23:23 -06:00
Steve Plimpton addd87c0f7 new Section package and start doc pages and build scripts 2017-05-04 11:22:20 -06:00
Axel Kohlmeyer 197ce4580b avoid division by zero also for ewald/disp 2017-04-21 17:27:08 -04:00
Axel Kohlmeyer 8f14511831 avoid division by zero by initializing unset (=automatic) g_ewald parameters to some number > 0. 2017-04-21 16:46:27 -04:00
Axel Kohlmeyer 28bdebd3c0 avoid segfault when calling PPPM*::memory_usage() before grid communication is initialized 2017-03-28 07:50:48 -04:00
Steve Plimpton 394e9b42b0 new CHARMM pair styles with force swithing/shifting 2017-03-24 13:53:07 -06:00
Axel Kohlmeyer 554531a302 update permissions 2017-03-20 13:51:36 -04:00
Richard Berger 7dd60f9737 Fix typos in src files 2017-03-05 21:03:40 -05:00
Steve Plimpton 1cd4c48ccc new SNAP potential for W 2017-02-21 15:49:21 -07:00
Steve Plimpton cb982f2f28 sync 13Feb17 patch back to GH 2017-02-13 09:05:03 -07:00
Axel Kohlmeyer 191453e1c7 Merge branch 'master' into fft-cleanup 2017-02-03 16:53:10 -05:00
Axel Kohlmeyer 9d1991bf84 remove support for obsolete legacy FFT libraries and point -DFFT_FFTW to FFTW3 2017-02-02 08:10:23 -05:00
Dan Ibanez 2023fa28e0 consistent #ifdefs for fft3d variable (2) 
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
Dan Ibanez 5b29515849 fft3d: use C++ loop declarations 
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
Dan Ibanez 5b18421dd2 fft3d : remove unused variables 2017-01-27 08:35:37 -07:00
Dan Ibanez cf95ea0709 fft3d: only declare variables when used 
avoids compiler warnings
 2017-01-27 08:35:36 -07:00
Dan Ibanez 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
Axel Kohlmeyer 3f46b6d782 fix bugs from incorrect code synchronization 2017-01-16 11:15:54 -05:00
Axel Kohlmeyer 5abd6e5122 reordering operations in Pair::init_style() to avoid segfaults w/o a kspace style 2017-01-16 11:08:48 -05:00
Steve Plimpton c31f1e9f22 add fix mscg command, example, lib 2017-01-09 13:36:40 -07:00
Steve Plimpton 142770cb2a enable pppm/tip4p to work with triclinic 2017-01-06 10:38:32 -07:00
sjplimp 83da5d3b5d Merge pull request #323 from akohlmey/pppm-cg-triclinic 
synchronize pppm/cg with changes in pppm and remove block on triclinic
 2017-01-06 10:10:09 -07:00
Steve Plimpton f6a819580c pair TIP4P bug fix for cutoffs >> box size 2017-01-06 09:57:27 -07:00
Axel Kohlmeyer 634eb357d2 synchronize pppm/cg with pppm and remove block on triclinic 2016-12-24 16:09:18 -05:00
Steve Plimpton ae5764beac added functionity to lib interface 2016-12-13 16:22:17 -07:00
Anders Hafreager a5c6104d64 Initialize pointers in KSPACE 2016-11-07 16:54:59 +01:00
sjplimp f0131393e0 Merge pull request #248 from akohlmey/collected-small-fixes 
collected small bugfixes and updates
 2016-11-04 10:58:42 -06:00
Axel Kohlmeyer c8f4b55588 avoid uninitialized data for using ewald/disp with lj only 2016-11-01 16:48:30 -04:00
Axel Kohlmeyer 782a328080 avoid memory leaks when using kspace solvers for lennard-jones 2016-11-01 14:55:13 -04:00
Axel Kohlmeyer e81ae21dbd do not access uninitialized data for ewald/disp and pppm/disp 2016-11-01 14:54:16 -04:00
Axel Kohlmeyer 35753b8f08 add error location propagation to force->bounds() and force->boundsbig() 2016-10-26 15:53:02 -04:00
Axel Kohlmeyer 9b2d5ff3e7 remove executable permissions on non-executables and non-scripts 2016-09-08 14:45:07 -04:00
Steve Plimpton 3bb3c1a45c add pppm/kk and fix reax/c issues 2016-09-06 10:46:51 -06:00
sjplimp 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
sjplimp 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
sjplimp 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