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14358 Commits

Author SHA1 Message Date
julient31 49f0a7a89a New MPI algorithm (still to be checked) 2018-04-26 14:58:42 -06:00
julient31 f1182df776 Commit MPI algorithm 2018-04-26 14:58:42 -06:00
araven 1828274a99 new vmd shell to prepare vmd runs 2018-04-26 14:58:42 -06:00
araven 813343928a moving files into proper directories 2018-04-26 14:58:42 -06:00
julient31 cc44a8863c Commit 11/06/17 2018-04-26 14:58:42 -06:00
julient31 f3e58440a2 Commit 11/6/17 2018-04-26 14:58:42 -06:00
julient31 4cbda74df4 Commit new serial algorithms 2018-04-26 14:58:42 -06:00
julient31 c6bb9586ef Commit before new serial algo 2018-04-26 14:58:41 -06:00
julient31 b219392d59 Commit before pull on SOLO 2018-04-26 14:58:41 -06:00
julient31 f6b4587fe8 Commit Julien 10/24/17 
Correction in the pair/exchange for energy preservation
 2018-04-26 14:58:41 -06:00
julient31 72d9795d7f Commit Julien 10/19/2017 
- New files for the pair interactions
- New files for the documentation
- Spin orbit coupling via Neel approach
 2018-04-26 14:58:41 -06:00
julient31 54832a8fe4 Commit Julien 09/14/17 
- Changes and corrections in the computation of the energy
- Issue with newton_pair in the compute of pair
 2018-04-26 14:58:41 -06:00
julient31 d144ab0164 Commit Julien 09/06/17 
- units of J1_mag and J1_mech
- correct of pack and unpack in atom_vec_spin
- add conditions in fix_integration_spin
 2018-04-26 14:58:41 -06:00
julient31 87993368f9 Commit Julien 08/24/17 
- in pair_spin, magneto-mech force for exchange
- compute and added in integration_spin
 2018-04-26 14:58:41 -06:00
julient31 3de0cf5ab4 Commit Julien 2 08/23/17 
- reorganized includes
- start work on magneto-mechanic potential (adding function)
- renamed fix_nve_spin into fix_integration_spin
 2018-04-26 14:58:41 -06:00
julient31 f5ff30df83 Changes for coupling magnetomech: 
- hybrid_overlay friend with fix_nve_spin
- modif of the allocation of pair classes in fix_nve_spin
- modif input file for hybrid/overlay eam - spin/pair
- new file for cobalt eam potentials
 2018-04-26 14:58:41 -06:00
julient31 45ea7b3cc7 First version of the spin tutorial (2) 
Examples (example/SPIN), for BFO and Co
 2018-04-26 14:58:41 -06:00
julient31 023b018ed2 First version of the tutorial for spin simulations 2018-04-26 14:58:41 -06:00
julient31 98a22c2b55 Simple test in fix_nve_spin 2018-04-26 13:08:55 -06:00
julient31 b88f7aac32 Begining work on test for sectoring (works only if sectoring possible when mpi option is on) 2018-04-26 13:08:55 -06:00
julient31 7519dee502 Changes 2 (modif/corrects parallel) 2018-04-26 13:08:55 -06:00
julient31 8746ab547e Small modif and correc of the parallel implemetation 2018-04-26 13:08:54 -06:00
julient31 2c5597ae4b Commit with last changes (sectoring parallel implementation) 2018-04-26 13:08:54 -06:00
julient31 8a56b8ad3a First version of the parallel algorithm 
Performed by sectoring (1, 2, 4, or 8 chuncks) each process.
 2018-04-26 13:08:54 -06:00
julient31 b934621651 Implementation of SeqNei V1 (Real) 
Still both Seq and SeqNei versions
In SeqNei, loop on Neighb not working yet
 2018-04-26 13:08:54 -06:00
julient31 bf5b3f96e9 Implemetation of SeqNei Algo 1 
Still Seq and SeqNei versions
Loop on Neigh in SeqNei not working yet
 2018-04-26 13:08:54 -06:00
julient31 4d375e72f0 Changes: - DMI and ME interactions 
- Computation optimisations
         - lot of removed prints

Next work: - Sequential algo implemetation
           - temperature simulations (check)
           - Work on parallelization
 2018-04-26 13:08:54 -06:00
julient31 7cc59fbbbe Same commit, beginning removing prints/checks and pushing 2018-04-26 13:08:54 -06:00
julient31 d53def5853 Field compute error apparently corrected. The issue was related to the reverse communication. 
To do:
- Remove all checks/prints used to debug
- Check all the flag set in the atom_vec_spin creator (very important for the reverse comm)
- Code DMI/ME interactions
- Start to work on parallel implementation of the integration
 2018-04-26 13:08:54 -06:00
julient31 af45d55b3f Added: 
- For Paramag. simulations, the option "atom_modify" has to be set
ex: atom_modify sort 1000 4.0 (Freq,Dist).
- Actual time is now printed (c_mag[0] in compute_spin)
- Value of Gilbert's damping corrected
- Now even results for SD/Lammps comp. in purely paramg. or aniso. situations
- Pack and unpack reverse needed corrections (f only was set, not fm)
- Spin temperature is now computed (data c_mag[7] in spin_compute)

To do:
- Fcc with p p p bc is still not working
- If Zeeman/Aniso force not defined, error => to be removed
- Add DMI and ME (see if new file or add in the exchange file)
 2018-04-26 13:08:54 -06:00
julient31 3168704858 For paramagnetic simulation (no pair interaction declared), the "atom_modify" command has to be used (in order to initialize the bin). 
example: atom_modify sort 1000 4.0 (Freq. of sorting, Cutoff distance)

In order to print the actual time with the total mag., the vector associated to the mag. compute was modified. It is now: [time, Mx, My, Mz, |M|, En_mag]

Optimization of the spin_compute routine: energy and mag. have been gathered in a same loop.
 2018-04-26 13:08:54 -06:00
julient31 bf18d84273 Same commit, with input (mag. cobalt) and vmd files 2018-04-26 13:08:54 -06:00
julient31 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
Steven J. Plimpton d5ec76290b patch 20Apr18 2018-04-20 17:22:38 -06:00
Steve Plimpton 836027dbd8
Merge pull request #867 from stanmoore1/kk_tweaks 
Tweaks to KOKKOS package
 2018-04-20 14:35:58 -06:00
Steve Plimpton c5127eca89
Merge pull request #872 from akohlmey/ave-correlate-long-bugfix 
Bugfix for fix ave/correlate/long
 2018-04-20 09:30:02 -06:00
Axel Kohlmeyer a087813d01 incorporate bugfix for fix ave/correlate/long from jorge ramirez 2018-04-18 07:26:13 -04:00
Steve Plimpton 48e42a4e1e
Merge pull request #824 from jrgissing/write_data-noextra 
Write_data nofix option
 2018-04-13 10:27:21 -06:00
Steve Plimpton 6027de5387
Merge pull request #870 from lammps/doc-tweak 
add info to compute heat/flux doc page and a small update to the developer's guide
 2018-04-13 10:26:31 -06:00
Axel Kohlmeyer 398f3173aa remove trailing whitespace 2018-04-13 11:38:02 -04:00
Axel Kohlmeyer 798fcacd77 update example for API change in Fix::copy_arrays() 2018-04-13 11:37:51 -04:00
Steven J. Plimpton bc0fd5496a add info to compute heat/flux doc page 2018-04-13 08:57:24 -06:00
Steve Plimpton 430027465f
Merge pull request #868 from junghans/latte 
cmake: update latte to v1.1.1
 2018-04-13 08:44:59 -06:00
Steve Plimpton 7f9400eadc
Merge pull request #865 from athomps/fix_gcmc_temperature 
Made ndof dynamic for temperature fixes and computes
 2018-04-13 08:44:41 -06:00
Steve Plimpton 1b965d4d3a
Merge pull request #863 from ellio167/kim-update 
KIM API interface update
 2018-04-13 08:43:56 -06:00
Axel Kohlmeyer 8f1487fbc6 update lib/latte/Install.py to be consistent with CMake config 2018-04-11 11:20:39 -04:00
Christoph Junghans e2bc4d461e cmake: update latte to v1.1.1 2018-04-10 17:26:16 -06:00
Christoph Junghans dee945c01d cmake: bump openkim to v1.9.4 2018-04-10 15:44:13 -06:00
Axel Kohlmeyer bc49ce611a restore python3 compatibility 2018-04-09 23:08:49 -04:00
Christoph Junghans 72cd13aac7 cmake: add openkim build as external project 2018-04-06 17:22:54 -06:00