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14332 Commits

Author SHA1 Message Date
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
Stan Moore 49d524e442 Remove unused variables in pair_reaxc_kokkos 2018-04-05 11:58:47 -06:00
Stan Moore 3c6102a0c3 Tweak whitespace in Makefile.kokkos_cuda_mpi 2018-04-05 11:49:57 -06:00
Stan Moore 4517c85c77 Use reference to improve performance in pair_reaxc_kokkos 2018-04-05 11:47:22 -06:00
Stan Moore aa4f044709 Deallocate views of views in serial to prevent race condition in Kokkos profiling tools 2018-04-05 11:44:19 -06:00
Axel Kohlmeyer 2d4e0fcfd3 purge deleted file in KIM package 2018-04-04 13:24:05 -04:00
Axel Kohlmeyer 4fa95de91c update logfiles for gcmc example inputs 2018-04-04 12:33:48 -04:00
Axel Kohlmeyer 24e0ca5377 avoid warning about group all 2018-04-04 12:28:20 -04:00
Axel Kohlmeyer e1a17d428f print the warning about using group all with fix gcmc only from MPI rank 0 2018-04-04 12:26:43 -04:00
Steve Plimpton 8e3ba36a4f
Merge pull request #866 from lammps/header-error-messages 
add placeholders to include files for error messges
 2018-04-04 09:45:07 -06:00
Axel Kohlmeyer 12bc84163d remove or reformulate references to USER-CUDA package, which no longer exists 2018-04-04 11:06:20 -04:00
Steven J. Plimpton 5221ac2d55 add placeholders to include files for error messges 2018-04-03 17:48:31 -06:00
Ryan S. Elliott af8e258ebb Revert to previous code without plug-in interface 2018-04-03 17:17:23 -05:00
Aidan Thompson d1356c1d76 Made ndof dynamic for temperature fixes and computes 2018-04-03 15:07:04 -06:00
Ryan S. Elliott 3f3bab4e71 Create KIM_LAMMPS_PlugIn.h & related changes 2018-04-02 11:45:35 -05:00
Ryan S. Elliott f089d8d247 use correct installed kim lib when adding new models 2018-04-02 09:39:44 -05:00
Ryan S. Elliott 25d2f4b1f6 Update pair_kim for v1.9.4 and versatile linking 
Use dlopen instead of directly linking to kim-api
library.  This will allow for easier distribution
of LAMMPS with support for KIM Models.
 2018-04-02 09:39:44 -05:00
Steven J. Plimpton 0bfb6f0c2a Merge branch 'master' of github.com:lammps/lammps 2018-03-30 15:22:15 -06:00
Steven J. Plimpton 7786cb5a4b patch 30Mar18 2018-03-30 15:21:55 -06:00
Steve Plimpton e476f89b47
Merge pull request #860 from lammps/doctweak 
alphabetize correction in docs
 2018-03-30 10:10:34 -06:00
Steven J. Plimpton bfc07712cf alphabetize correction in docs 2018-03-30 09:48:15 -06:00
Steve Plimpton ee5ad9cbb3
Merge pull request #857 from lammps/resetids 
new reset_ids command and dump_modify delay option
 2018-03-30 09:45:02 -06:00
Steve Plimpton a19e8fb269
Merge branch 'master' into resetids 2018-03-30 09:15:24 -06:00
Steve Plimpton 81caeffb38
Merge pull request #855 from lammps/dumpinc 
new dump_modify refresh and compute displace/atom refresh commands fo…
 2018-03-30 09:07:19 -06:00
Axel Kohlmeyer a4795df5f9 complete integration of reset_ids into the documentation build system 2018-03-30 10:49:38 -04:00
Axel Kohlmeyer ef8423918a
fix typo 2018-03-29 17:04:53 -04:00
Steve Plimpton 0984e94c04
Merge pull request #858 from junghans/fix_return 
MathSpecial::fm_exp: fix return value on ppc64
 2018-03-29 08:11:33 -06:00