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216 Commits

Author SHA1 Message Date
alxvov 95cf85f1b9 bug: forget to calculate beta.. 2019-07-03 21:12:04 +00:00
alxvov fcf5e8c549 Merge remote-tracking branch 'origin/OSO' into OSO 2019-07-03 19:33:54 +00:00
alxvov 3c3c7899b4 use local iteration counter, needed for neb 2019-07-03 19:33:24 +00:00
julient31 99e58d889c Commit2 JT 070319 
- fixing first and last images in oso_lbfgs.cpp
 2019-07-03 10:48:11 -06:00
alxvov 526e0da0a9 reduce correctly over the universe 2019-07-03 15:41:29 +00:00
julient31 5924c558fb Merge branch 'OSO' of github.com:alxvov/lammps into OSO 2019-07-03 09:38:19 -06:00
julient31 fb63c5a708 Commit1 JT 070319 
- commit before pull
 2019-07-03 09:37:43 -06:00
alxvov 747245ee90 sum beta over all replicas in cg. Good for GNEB 2019-07-03 15:06:53 +00:00
alxvov 87fd17a4d2 global dot products 2019-07-03 14:54:02 +00:00
alxvov 48cc0293ff if g2 zero then beta is also zero 2019-07-03 12:01:21 +00:00
alxvov eaa542b6e7 scale initial gradients with adaptive time step 
in the beggining, try to use global parameters for lbfgs
 2019-07-03 11:59:54 +00:00
alxvov 8452afb512 compare dyds_global instead 2019-07-03 11:38:31 +00:00
julient31 cebed54a3d Merge branch 'OSO' of github.com:alxvov/lammps into OSO 2019-07-02 16:03:49 -06:00
julient31 66a5041973 Commit1 JT 060219 
- added all min/spin tests in src/SPIN/neb_spin.cpp
- added lbfgs to .gitignore
- commit before pull/merge
 2019-07-02 16:02:36 -06:00
alxvov e3ed8d8562 parallelisation of lbfgs, change indentation, more comments 2019-07-02 18:02:22 +00:00
alxvov 707c5b1303 Merge branch 'OSO' into OSO_LBFGS_LS 2019-07-02 17:08:30 +00:00
alxvov 44ca54fa25 a bit more comments 2019-07-02 17:06:53 +00:00
alxvov fd5bc857b2 calculate energy in the beginning only once 2019-07-02 17:03:15 +00:00
alxvov ee8d3ced31 change cg to lbfgs in oso_lbfgs 2019-07-02 16:39:27 +00:00
alxvov 398f33d407 added cubic line search 2019-07-02 16:36:06 +00:00
Axel Kohlmeyer fc1d8f2cbf
more cleanup of include file handling. starting to work on files in packages 2019-07-02 05:15:30 -04:00
Axel Kohlmeyer 7547e1dae6
make certain that the vector storage and the size_vector variable are consistent in computes 2019-07-01 17:25:02 -04:00
alxvov 924c610ebe use for loop 2019-07-01 09:45:05 +00:00
alxvov 56c34e4267 merge memory alloc for lbfgs 2019-07-01 09:41:34 +00:00
alxvov 1d64d78f24 handle memory in a right way 2019-07-01 09:40:14 +00:00
alxvov 0a0e85ac46 rodr. rot. as in cg 2019-07-01 09:03:17 +00:00
alxvov 6a2a4d5cfb parallelisation of lbfgs 2019-07-01 08:58:31 +00:00
alxvov 5f74f6ddfa delete irrelevant comment 2019-07-01 08:38:44 +00:00
alxvov 89ecd5d9f9 get rid off double loops in cg 2019-07-01 08:35:41 +00:00
alxvov cc698f0b43 Merge branch 'OSO' into OSO_LBFGS 2019-07-01 08:06:03 +00:00
alxvov 61b12a09f2 added lbfgs 2019-07-01 08:01:11 +00:00
julient31 5c8e81241a Commit JT 062819 
- modified memory allocation
 2019-06-28 10:49:21 -06:00
Axel Kohlmeyer 4ec3a508fc
bulk removal of #include <cstdio> from header files 2019-06-27 21:54:07 -04:00
julient31 3e8ab7cbb0 Commit JT 062719 
- cleaned code and setup LAMMPS format and indentation
- added src/min_spin_oso_cg.h/cpp to .gitignore
 2019-06-27 15:15:57 -06:00
alxvov 2520eab46d small typo 2019-06-27 16:41:19 +00:00
alxvov 630ce7b962 add contributing authors 2019-06-27 16:31:24 +00:00
alxvov 589d0e2a6a add conjugate gradients with OSO 2019-06-27 16:26:24 +00:00
Axel Kohlmeyer 171d74f2f2
remove class member name clashes. Pointers contains `infile` so we rename other uses to `inpfile` 2019-06-23 16:43:54 -04:00
Stan Moore 7a33d1e328 Code cleanup 2019-06-12 11:36:42 -06:00
julient31 35be1724e3 Commit JT 052819 
- corrected examples in examples/SPIN/dipole_spin
- modified warning message in src/SPIN/pair_spin_dipole_*.cpp
 2019-05-28 15:31:03 -06:00
julient31 fbb78e7b78 Commit JT 051719 
- removed qsymp pair style
- cleaned doc (pair/spin/diole and kspace_style)
- cleaned kspace .cpp/h files
 2019-05-17 15:04:14 -06:00
julient31 0c0b106924 Commit2 JT 051519 
- started doc pair_spin_dipole.txt
- renamed all pair/spin/dipole
- created and tested example pair/spin/dipole/cut
 2019-05-15 20:49:05 -06:00
julient31 31789ad03b Commit JT 051419 
- added beginning doc
- removed a remaining dipolar
 2019-05-14 17:44:35 -06:00
julient31 fd168068a1 Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin 
Conflicts:
	src/SPIN/fix_nve_spin.h
 2019-05-14 17:41:58 -06:00
julient31 11f223416c Commit JT 051319 
- added a cubic anisotropy in fix_precession_spin
- added associated doc and examples
- corrected neb/spin commands in doc/src/
- added tools/spin/ description
 2019-05-13 16:59:39 -06:00
Axel Kohlmeyer a7226bd93d
remove unused variables 2019-05-04 15:12:31 -04:00
Axel Kohlmeyer f052509015
Merge pull request #1421 from julient31/gneb_spin 
Adding a GNEB implementation in the SPIN package
 2019-04-29 14:14:58 -04:00
julient31 0bb2e004ab Commit JT 042919 
- corrections Axel 1
 2019-04-29 08:08:56 -06:00
Axel Kohlmeyer d190b76075
remove unused custom constructor 2019-04-27 13:22:14 -04:00
Axel Kohlmeyer 930748f6f2
change neb/spin class names to better match the conventions used in the rest of LAMMPS 2019-04-27 13:16:37 -04:00
Axel Kohlmeyer 6fc2bda01c
some whitespace cleanup 2019-04-27 07:52:25 -04:00
julient31 7c3f619e13 Commit JT 042519 
- moved examples/SPIN/gneb/interpolate/ toward
tools/spin/interpolate/gneb
- added gneb in the command files in doc/src
- modified the error messages in neb_spin.h/cpp
 2019-04-25 09:18:33 -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
julient31 70c816aa02 Commit JT 041019 
- corrected setforce/spin
- added an example
- added the documentation (in setforce)
- updated the Howto_spin documentation
 2019-04-10 13:18:33 -06:00
julient31 3d7b387786 Commit JT 040919 
- first working version of setforce
- modified fix nve/spin to account for it
 2019-04-09 16:57:27 -06:00
julient31 8ec231a8e5 Commit JT 040819 
- corrected bug in fix nve/spin (init tables with grow)
- start work for fix setforce/spin
 2019-04-08 16:54:25 -06:00
julient31 57247142d2 Commit2 JT 040819 
- finished doc (compiled and spell check)
- compiled with -Wall -Wextra, unused var. removed
 2019-04-08 11:08:06 -06:00
julient31 da16a7e50b Commit JT 040519 
- initial rotation with Rodrigues' formula + exception
- worked on neb_spin documentation
- removed pair/spin warning for neb/spin
 2019-04-05 13:22:46 -06:00
julient31 e45e92b1cb Commit JT 040319 
- improved examples
- start rework gneb init. (Rodrigues' formula)
 2019-04-03 11:24:37 -06:00
julient31 0b8332cedf Commit2 JT 040119 
- improved verbose output
- work on examples
 2019-04-01 17:52:59 -06:00
julient31 a0e5d14990 Commit JT 040119 
- corrected tangent vector projection
- output verbose (Gradidottan)
 2019-04-01 15:53:36 -06:00
julient31 44fe8330b9 Commit JT 032719 
- commit before wok output
 2019-03-27 14:59:12 -06:00
julient31 3cabfd13cd Commit JT 032619 
- finish merge of min_spin.cpp
- test output
 2019-03-26 12:51:51 -06:00
julient31 b8747ce8fb Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin 
Conflicts:
	doc/src/min_modify.txt
	doc/src/min_spin.txt
	examples/SPIN/spinmin/in.spinmin.bfo
	examples/SPIN/spinmin/in.spinmin.iron
	src/SPIN/fix_precession_spin.cpp
	src/SPIN/min_spin.cpp
	src/SPIN/min_spin.h
	src/SPIN/pair_spin_dmi.cpp
	src/SPIN/pair_spin_exchange.cpp
 2019-03-26 10:59:21 -06:00
julient31 676370ade7 Commit JT 032619 
- added citeme in neb/spin
- started work on distance output
 2019-03-26 07:21:16 -06:00
Axel Kohlmeyer 82d646cede
print warning about missing fix nve/spin only on MPI rank 0 2019-03-25 20:59:22 -04:00
Axel Kohlmeyer 7b3f952990
whitespace cleanup and dead code removal 2019-03-25 20:50:39 -04:00
julient31 81a4d293db Commit4 JT 032519 
- corrected documentation (errors in min_spin.txt and
min_modify.txt)
- changed the code accordingly
 2019-03-25 15:43:58 -06:00
julient31 30be5e94d9 Commit3 JT 032519 
- updated the README file
- updated examples/SPIN/spinmin/
 2019-03-25 14:22:16 -06:00
julient31 7a00997a14 Commit2 JT 032519 
- added equations for documentation
- updated examples (not calling fix nve/spin)
- replaced error message by warning in all pair/spin
 2019-03-25 14:03:28 -06:00
julient31 a726362888 Commit JT 032519 
- adding all min files into new branch
- preparing branch for pull request of spin minimizer
 2019-03-25 12:57:42 -06:00
Axel Kohlmeyer 1bd47f0318
Merge pull request #1365 from martok/meamc-evclear 
Consolidate clearing of eflags and vflags
 2019-03-25 13:14:59 -04:00
julient31 c23ace9c97 Commit JT 032219 
- fixed bug 1: precession_spin had no min_setup
- fixed bug 2: incorrect init of spins in neb/spin
- improved doc min_spin.txt (added eqs, and connected to related
files).
 2019-03-22 11:52:09 -06:00
julient31 2cbf56846a Commit JT 032019 
- moved gneb files from src/REPLICA to src/SPIN
- changed name of min/spin
- implemented read_param in min.cpp and min_spin.cpp
- set sp_flag tests in min_spin.cpp and neb_spin.cpp
 2019-03-20 10:41:36 -06:00
julient31 86810c2d7c Commit2 JT 031919 
- correct error in fix_precession_spin
- only the sign of the force needed a correction
 2019-03-19 22:44:26 -06:00
julient31 a508f1de6c Commit JT 031919 
- correct. error in fix_prec_spin
- added min_post_force in fix_prec_spin
 2019-03-19 22:30:44 -06:00
julient31 0d4dbb8d73 Merge branch 'clean-master2' of github.com:julient31/lammps into gneb_spin 2019-03-19 09:01:27 -06:00
julient31 194e11c329 Commit JT 031919 
- bug with sk sim
- commit/push before pull up-to-date SPIN from master
 2019-03-19 08:12:49 -06:00
Sebastian Hütter 06a57dd659 use ev_unset for all pair styles 2019-03-13 17:49:16 +01:00
julient31 75ddde438c Commit JT 031219 
- correct errors in fix_prec_spin
- clean version of spinmin
 2019-03-12 14:38:49 -06:00
julient31 cc2b5fbb80 Commit JT 031119 
- add min_post_force in precession
 2019-03-11 17:37:44 -06:00
julient31 14a00662e6 Commit JT 031119 
- first working version of spinmin
 2019-03-11 13:04:03 -06:00
julient31 ab0c35be93 Commit JT 030419 
- correction of pair_spin calculations
- corrects an error between i and ii lists in single/pair calc.
 2019-03-04 08:04:11 -07:00
julient31 edd4b0cf25 Commit JT 030419 
- added minspin
- modifs before co
 2019-03-04 07:35:02 -07:00
julient31 9fcd69921f Commit JT 020419 
- neb/spin implemneted
- rotational initial states to be implemented
- climbing image to be implemented
 2019-02-04 11:27:00 -07:00
Theophile Chirac 9915a6725f Commit JT 020419 
- correct in magelec (if ii<n)
- check correct, apply it to other pairs
 2019-02-04 17:21:59 +01:00
julient31 7a2d326103 Commit JT 010819 
- commit before co
 2019-01-08 09:19:49 -07:00
Axel Kohlmeyer 1c795a6be3 remove trailing blanks 2018-12-01 21:38:22 -05:00
Axel Kohlmeyer 1fc3b4618c remove dead code and silence compiler warnings 2018-11-15 16:50:56 -05:00
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
araven cb828e9579 update reference 2018-11-06 07:48:47 +01:00
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
Steve Plimpton 5a6226caa5 jive src headers with doc page entries and example scripts 2018-09-25 10:50:43 -06:00
julient31 cce9fe4a34 Commit2 JT 092118 
- created pair_spin_dipolar_cut
- real-space short-range calc of the spin dipolar interaction
- run and check valgrind ok
 2018-09-21 09:55:41 -06:00
julient31 82a5346ab1 Commit JT 091418 
- created pair_spin_long_qsymp
- modified ewald_dipole
 2018-09-14 15:09:59 -06:00
Daniel Schwen 38a998c03c Fix misc. warnings (#1076) 2018-08-24 14:58:28 -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
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