julient31
ed467d8867
Merge branch 'master' of github.com:alxvov/lammps into OSO
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- solved conflict in doc/src/fix_nve_spin.txt
2019-10-04 08:56:49 -06:00
alxvov
d117ed2b14
remove unnecessary operations. calloc only if rho is positive
2019-10-03 22:14:15 +00:00
julient31
a0974bc09d
Commit JT 092419
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- changed the nve/spin lattice option
- from (yes/no) to (moving/frozen)
- changed the doc and all examples
2019-09-24 15:58:22 -06:00
julient31
2fad4e0f97
Commit JT 092419
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- corrected read_restart in exchange (same correct as in Neel)
2019-09-24 14:50:55 -06:00
julient31
d9306a5865
Commit JT 092419
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- added inf norm option
2019-09-24 13:58:56 -06:00
julient31
af1e119a7c
Commit JT 092319
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- initial commit
- started correction restart pair_spin_neel.cpp
2019-09-23 17:30:16 -06:00
julient31
bc0ff0db61
Commit2 JT 092319
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- added enum to min.h (for norm choice)
- completed doc min_modify
- corrected torque tol issue in spin/min
2019-09-23 13:48:33 -06:00
julient31
8ec4e3fc91
Commit JT 082219
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- modified min spin names (removed oso from spin/cg and spin/lbfgs)
- modified associated option name (from spin_oso_cg to spin/cg, same for
lbfgs)
- modified .gitignore, doc pages, and examples accordingly
2019-08-22 10:48:58 -06:00
alxvov
c71e869a33
define params in creator as init is called after modify
2019-08-21 14:02:34 +00:00
julient31
b5621b2c90
Merge branch 'master' of github.com:alxvov/lammps into OSO
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Conflicts:
src/SPIN/neb_spin.cpp
2019-07-30 09:14:49 -06:00
alxvov
9609c75073
Use descent condition, and no line search as a default option for
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all oso
2019-07-30 11:16:40 +00:00
julient31
7df2ae38b5
Merge branch 'OSO' of github.com:alxvov/lammps into OSO
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Conflicts:
src/min.cpp
2019-07-26 17:56:49 -06:00
julient31
c5b7a36eeb
Commit JT 072619
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- added a min_style option for norm type (euclidean or Max)
- adapted and tested spin minimizers
- adapted (net tested) regular minimizers
2019-07-26 17:33:49 -06:00
alxvov
7e5c293a23
delete comment. Add line option
2019-07-26 16:30:38 +00:00
julient31
883f6d1e8d
Commit1 JT 072619
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- corrected warnings in cg and lbfgs
- removed unused variables in spin/dipole pair styles
2019-07-26 09:06:43 -06:00
alxvov
f9ed12be4f
modify line for spin_cubic, spin_none. edit docs a bit.
2019-07-24 23:21:07 +00:00
julient31
f1c3b9d0bf
Commit2 JT 072319
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- corrected some mistakes in doc files
- modified oso examples to match new line options
2019-07-23 11:24:52 -06:00
julient31
f0679cff6d
Commit JT 072319
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- added 2 oso examples in examples/SPIN/spinmin
- added doc for oso_cg and oso_lbfgs
2019-07-23 09:27:15 -06:00
alxvov
a9a2c7a496
no line search as default option for CG
2019-07-22 18:31:14 +00:00
alxvov
89bfe4acf2
change convergence criteria in min_spin
2019-07-22 18:29:24 +00:00
alxvov
07f2f5e526
no line search for multireplica
2019-07-22 18:15:32 +00:00
alxvov
31d2b23f9c
rename cg2 -> cg
2019-07-22 17:53:02 +00:00
alxvov
fabe611c11
use line search or adaptive time step
2019-07-22 17:26:47 +00:00
alxvov
65ac9f1340
Merge branch 'OSO' into OSO_CG2_with_linesearch
2019-07-22 14:44:54 +00:00
alxvov
e4001b0179
change convergence criterion
2019-07-22 14:38:02 +00:00
alxvov
473e64c6b6
actual gradient of energy, not scaled by hbar.
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convergence criterion is in eV
2019-07-22 13:49:41 +00:00
Axel Kohlmeyer
ceb2ce5814
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/USER-CGDNA/pair_oxdna2_stk.cpp
2019-07-19 13:26:00 -04:00
alxvov
3b7bb668ae
conjugate gradients with line search
2019-07-19 16:41:51 +00:00
alxvov
b31548df2e
convergence criterion based on maximum toque at atom. Minor changes
2019-07-19 16:00:08 +00:00
alxvov
aa5263f729
restructure a bit
2019-07-19 13:46:26 +00:00
alxvov
ad713d39a4
rename min_spin_oso_lbfgs_ls -> min_spin_oso_lbfgs
2019-07-19 11:58:39 +00:00
alxvov
7514eea9a7
no line search option too
2019-07-19 11:47:24 +00:00
alxvov
45516e329e
delete unused variables and function
2019-07-19 09:30:02 +00:00
julient31
60ebc08d0f
Commit JT 071719
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- added doc for read_data spin
- corrected an error in pack/unpack data hybrid
- added mask flags in fix_nve_spin::initial_integrate
- removed spin renormalization in min_spin (was causing a bug)
2019-07-17 21:49:26 -06:00
alxvov
6238ad3212
local iterator, broadcast more
2019-07-11 14:18:42 +00:00
alxvov
2b2a9e775e
fix memory, add sp_copy
2019-07-11 08:24:28 +00:00
Axel Kohlmeyer
2ca2d053fd
Merge branch 'master' into improve-include-consistency
2019-07-10 14:18:42 -04:00
julient31
bb325a335e
Commit1 JT 070919
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- test energy/torque modif with etotal
2019-07-10 09:52:39 -06:00
Axel Kohlmeyer
0f691de031
include file cleanup in some more packages
2019-07-10 01:18:34 -04:00
Axel Kohlmeyer
054ff97a51
replace ATOTAGINT() calls with utils::tnumeric() in AtomVec classes
2019-07-10 00:27:31 -04:00
Axel Kohlmeyer
93748a18ae
further clean up of AtomVec classes after merging PR #1552 to master
2019-07-10 00:22:03 -04:00
Axel Kohlmeyer
06dcc9e283
Merge branch 'master' into improve-include-consistency
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# Conflicts:
# src/USER-MESO/atom_vec_tdpd.cpp
2019-07-09 14:50:00 -04:00
Axel Kohlmeyer
53b8e329a1
Merge pull request #1552 from akohlmey/validate-data-file-numbers
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Validate more numbers read from data files
2019-07-09 14:46:21 -04:00
Axel Kohlmeyer
cfaa537296
use alternate implementation of numeric conversion functions
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these new functions allow to choose between aborting with Error::one()
and exiting with Error::all(). in the long run those should replace
all of the functions in Force.
2019-07-08 17:51:37 -04:00
Axel Kohlmeyer
b469ff6791
need to include 'force.h' header for conversion functions
2019-07-07 16:06:30 -04:00
Axel Kohlmeyer
15e1b39531
validate more numbers read from data files through using force->numeric()/force->inumeric() instead of atof()/atoi()
2019-07-07 15:52:21 -04:00
alxvov
79f8e422f9
indentation
2019-07-04 18:21:07 +00:00
alxvov
f3985c853e
local iter instead of iter
2019-07-04 18:19:57 +00:00
alxvov
e85bdd17d3
introduce cutoff step. make lbfgs stable
2019-07-04 15:31:18 +00:00
Axel Kohlmeyer
416911aa7e
more rearranging of include file order to put implementation headers first
2019-07-03 21:57:39 -04:00