daa53e3008
Merge pull request #1469 from julient31/pppm_spin
...
Adding PPPM and Ewald solvers for electric dipoles and magnetic spins
2019-06-12 14:50:18 -04:00
daac3f7102
Merge pull request #1419 from akohlmey/report-uninstalled-pkg-style
...
Improved error messages when a style is not found
2019-05-30 06:34:56 -04:00
2ee02cfadd
Don't reallocate views every time in neigh_bond_kokkos
2019-05-24 11:27:09 -06:00
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
f2113ab04a
update manual and headers for updated error message
2019-04-08 07:16:22 -04:00
09de4fb953
add support for checking consistency of atom bonus data
2019-02-17 15:01:13 -05:00
e3ddefb38b
update docs and header for removed error message
2018-11-29 02:03:56 -05:00
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
a315599bac
Commit modifs before release 1 (03/26/18)
2018-04-26 15:26:31 -06:00
ab200cff06
- linked list in the integration algorithm
...
- new version of the coord2sector function
- possible to read_data a spin .data file
2018-04-26 14:58:43 -06:00
f4bb33de4b
Memory corrections
2018-04-26 14:58:42 -06:00
9b0f8a0c55
First commit for the SPIN package.
...
Changes to come:
-Exchange interaction computation to check (loop on neighbors),
-Temperature/random fluctuations to correct (effects too strong),
-Physical results to check,
-Add final interactions (DMI, ME, Dipolar),
-Compute spin temperature (Nurdin and Ma formslisms),
-Work on MPI parallelization,
-Ewald sums to implement (see with Stan's pakage),
-See for prefered magnetic axis (Mitchell's idea),
2018-04-26 13:08:54 -06:00
5221ac2d55
add placeholders to include files for error messges
2018-04-03 17:48:31 -06:00
5fd17670b1
new reset_ids command and dump_modify delay option
2018-03-28 11:31:35 -06:00
7d2ada9d80
whitespace cleanup
2018-03-15 21:57:45 -04:00
bba4bd1489
support offsets for molecule IDs (if available) in read_data similar to atomIDs
...
suggested by felipe perez in https://sourceforge.net/p/lammps/mailman/message/36236631/
2018-02-23 18:02:05 -05:00
cbf3646806
Merge branch 'master' into USER-DPD_kokkos
2017-08-23 15:20:56 -06:00
f945d4567d
new USER-MESO package
2017-08-18 17:33:42 -06:00
de27305227
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos
2017-03-07 11:47:18 -07:00
7dd60f9737
Fix typos in src files
2017-03-05 21:03:40 -05:00
4b3197202b
USER-DPD: Rework SSA to use a new neighbor list structure, ready for Kokkos
...
NOTE: pair evaluation order changes, causing numerical differences!
Atom pair processing order is fully planned out in npair_half_bin_newton_ssa
Makes the SSA neighbor list structure very different. Do not use by others!
Each local is in ilist, numneigh, and firstneigh four times instead of once.
Changes LAMMPS core code that had been previously changed for USER-DPD/SSA:
Removes ssaAIR[] from class Atom as it is now unused.
Removes ndxAIR_ssa[] from class NeighList as it is now unused.
Increases length of ilist[], numneigh[], and firstneigh[] if SSA flag set.
2017-02-22 15:08:21 -05:00
91e38720d5
Adding pair_exp6_rx_kokkos files
2016-11-28 14:25:02 -07:00
218e121b41
Merge branch 'master' into bounds-error-with-code-line
2016-10-28 11:11:28 -04:00
d9891abdf4
new library functions
2016-10-27 09:34:04 -06:00
f9a9e27f5a
add error location propagation to atom->set_mass() and atom->check_mass()
2016-10-26 16:01:40 -04:00
c46be7db62
changes to imbalance weight factors
2016-10-05 10:33:39 -06:00
b190abea39
sync with GH
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15561 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-09-08 20:20:32 +00:00
639ea6c396
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15468 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-08-10 14:59:04 +00:00
d55f968432
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15203 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-06-17 23:48:15 +00:00
6334768dd1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15057 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-05-13 15:46:48 +00:00
468ef144d4
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14602 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-15 16:10:43 +00:00
70aa37e4c8
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14589 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-15 15:26:57 +00:00
9e20448834
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14582 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-02-08 16:18:20 +00:00
f86a9f4283
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14515 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-28 21:24:58 +00:00
9eb8702f2f
Fixing Kokkos bugs
...
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14488 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2016-01-25 16:13:12 +00:00
7e9270e813
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14381 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-12-17 23:05:20 +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
b229c719d0
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14163 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-10-22 21:48:05 +00:00
2f7344a02a
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13831 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-08-04 19:55:02 +00:00
1ebb654b4d
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13643 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-17 23:20:48 +00:00
d23e550aab
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13602 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-07-15 21:33:31 +00:00
421724aadc
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13281 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-24 00:07:40 +00:00
84a5ec39ec
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13278 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-23 23:30:50 +00:00
4c2103f695
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13253 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2015-03-18 21:54:52 +00:00
4a95e69111
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12410 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-05 15:27:05 +00:00
f6c0d4fec3
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12405 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-09-05 14:39:17 +00:00
0f6eb0877e
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12310 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-08-14 16:30:03 +00:00
1f667449d1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12069 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-06-04 20:52:04 +00:00
4c9bba90f1
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11937 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-05-07 16:15:31 +00:00
f356cebdfd
git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11685 f3b2605a-c512-4ea7-a41b-209d697bcdaa
2014-04-03 14:52:35 +00:00
