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13694 Commits

Author SHA1 Message Date
Michael Brown 5e89269631 Minor adjustments to intel makefiles and documentation based on the reversed 
preprocessor logic and default memory align. Removing knl_coprocessor makefile.
 2017-10-02 23:41:14 -07:00
Axel Kohlmeyer d2aa05cb36 update README in USER-INTEL for recent LRT logic reversal 2017-10-02 21:24:51 -04:00
Axel Kohlmeyer 466fde6443 update documentation for the reversal in the INTEL_MKL_RNG define 2017-10-02 21:20:26 -04:00
Axel Kohlmeyer 2a24cbfe0c reverse logic for using MKL pRNG: this way, make serial and make mpi will compile LAMMPS with USER-INTEL installed 2017-10-02 21:13:51 -04:00
Axel Kohlmeyer 8d384b9149 whitespace cleanup 2017-10-02 15:03:48 -04:00
Stan Moore 529eeb6039 Reduce GPU data transfer 2017-10-02 09:31:39 -06:00
Michael Brown cf24dd0265 Adding pair style dpd/intel and dihedral style fourier/intel 
Adding raw performance numbers for Skylake xeon server.
Fixes for using older Intel compilers and compiling without OpenMP.
Fix adding in hooks for using USER-INTEL w/ minimization.
 2017-10-02 04:53:17 -07:00
Lars Pastewka a7b0d1f521 DOC: Corrected syntax for appending at certain frame (NetCDF only) 2017-10-01 14:40:19 +02:00
Lars Pastewka fbe42cda2d MAINT: Only set append flag when not in multifile mode. 2017-10-01 14:31:33 +02:00
Lars Pastewka da7be99cc4 DOC: Added multi file example. 2017-10-01 14:28:20 +02:00
Lars Pastewka 56d21bfb05 MAINT: Removed obsolete prmtop writer. 2017-10-01 14:22:04 +02:00
Lars Pastewka 100231bba8 ENH: Enable multi file writes. 2017-10-01 14:21:09 +02:00
Lars Pastewka 84378f8ae2 MAINT: Renamed _put_var1_x to _put_var1_bigint 2017-10-01 14:05:12 +02:00
Lars Pastewka 6e342d2e45 MAINT: bigint (int64) maps onto either long or long long, depending on platform. Automatically choose the correct one. 2017-10-01 14:03:52 +02:00
Richard Berger 091d058090 Fix typo 2017-09-30 17:44:15 -04:00
Axel Kohlmeyer 4c71beb024 cleanup/simplification of compilation for fix phonon analysis tool "phana" 
- include the used tricubic functions directly as static functions
- silence compiler warnings
- define f2c.h imported data types directly or use C equivalents
- since the direct LAPACK API was called and not cLAPACK, declare LAPACK interface and depend only on LAPACK
- add proper dependencies
- disable automatic minor version number generation. step version manually.
- comment out optional spglib functionality by default
 2017-09-30 12:12:15 -04:00
Stan Moore a86572f4fc Reduce memory churn in Kokkos package 2017-09-29 16:20:19 -06:00
Stan Moore 9f2740b7f1 Partially revert 01d0a5c, avoid atomics, safe because of the while loop. Worst case is the resize will happen again because max wasn't accurate 2017-09-29 13:41:35 -06:00
Stan Moore d7aac2fed5 Add sync/modify to nbin_kokkos 2017-09-29 13:26:02 -06:00
Axel Kohlmeyer d898afaafb use <> for system includes not "" 2017-09-29 09:19:38 -04:00
Anders Hafreager 23e283f135 Fixed proper deletion of fixes if fix is NULL 2017-09-27 16:20:07 +02:00
Axel Kohlmeyer de45fa6e71 correct bogus links in LATTE docs 2017-09-26 18:25:37 -04:00
Axel Kohlmeyer bfdc4acb8b add missing entry for pdf version of manual 2017-09-26 16:53:36 -04:00
Axel Kohlmeyer fd3ecd0481 fix typo in formatting 2017-09-26 16:52:24 -04:00
Axel Kohlmeyer 8bba6d3e8c correct formatting and broken/colliding link issues with LATTE package related documentation 2017-09-26 16:52:10 -04:00
Axel Kohlmeyer 53e4ee4f2d need to re-init timers after initial setup 2017-09-25 23:20:42 -04:00
Axel Kohlmeyer b60cff7e77 USER-OMP package depends on USER-DRUDE 2017-09-25 23:15:49 -04:00
Axel Kohlmeyer 38530415c8 -ltbbmalloc is required 2017-09-25 20:03:53 -04:00
Axel Kohlmeyer 0573aaa6da update src/.gitignore for LATTE package 2017-09-25 19:37:55 -04:00
Axel Kohlmeyer e6969002ce having plain filelink instead of filelink.o confuses KOKKOS linking with nvcc 2017-09-25 19:37:37 -04:00
Axel Kohlmeyer 836a6d292c whitespace fixes, silence compiler warning about too few format specifiers 2017-09-25 16:31:39 -04:00
Tim Mattox 32e0de7a67 first pass at implementing atom2bin for KOKKOS neighbor lists 2017-09-25 14:06:20 -05:00
Tim Mattox 789812ec3d KOKKOS: minor typo fix 2017-09-25 14:06:20 -05:00
Julien Devemy 78a486c0fd Authorize hybrid/overlay for fix srp 2017-09-25 16:18:08 +02:00
Steve Plimpton f2c1172741 patch 22Sep17 2017-09-22 15:46:34 -06:00
Christoph Junghans d6316c40d9 cmake: fix build with system latte 2017-09-22 15:36:14 -06:00
Steve Plimpton bcde318ccb Merge pull request #659 from stanmoore1/kk_border_comm 
Enhance Kokkos communication logic
 2017-09-22 13:47:44 -06:00
Stan Moore 3ed39ca844 Make Kokkos comm give warning and switch to classic comm instead of erroring out 2017-09-22 13:03:24 -06:00
Steve Plimpton ee487ef4aa Merge pull request #652 from junghans/latte 
Add LATTE fix
 2017-09-22 10:32:19 -06:00
Steve Plimpton a8ae886667 update fix latte examples and virial 2017-09-21 10:40:54 -06:00
Christian Negre 5e35ab251b fixed sucrose 2017-09-20 17:11:49 -06:00
Christoph Junghans d708e34ba6 cmake: download/build latte if not found 2017-09-20 12:01:26 -06:00
Steve Plimpton 638b91bf74 Merge pull request #657 from lammps/snap-potentials 
new SNAP potentials and examples
 2017-09-20 09:34:51 -06:00
Axel Kohlmeyer ad25a95297 whitespace cleanup 2017-09-20 11:13:13 -04:00
Axel Kohlmeyer e7d042ba1a convert DOS/Windows CR-LF line endings to native format 2017-09-20 11:12:58 -04:00
Steve Plimpton dd49d54889 new SNAP potentials and examples 2017-09-20 08:54:30 -06:00
Steve Plimpton fbaa7ab8fa Merge pull request #655 from akohlmey/fixes-for-patch 
collected small bugfixes for the next patch release
 2017-09-20 08:51:47 -06:00
Steve Plimpton 2e9803efb3 Merge pull request #645 from akohlmey/kokkos-makefile-updates 
Some small kokkos makefile updates
 2017-09-20 08:40:20 -06:00
Axel Kohlmeyer 59d2e13d48 add .gitignore and add Makefile.lammps.* symlinks to stay consistent with other libraries 2017-09-19 19:06:02 -04:00
Steve Plimpton 76d93f21dd add fix latte command to doc pages 2017-09-19 16:55:08 -06:00