8a2cf5ce8e
reformatting and use citeme class
2017-10-03 11:13:10 +02:00
8f79f5ddb9
add the LAMMPS copyright
2017-10-03 10:59:46 +02:00
40ae6f215b
add the usual LAMMPS copyright
2017-10-03 10:58:21 +02:00
4dcc49ebe2
Delete fix_rhok.cpp
2017-10-03 10:56:07 +02:00
fe14eeccac
Delete fix_rhok.h
2017-10-03 10:54:22 +02:00
9dc42fd4db
intel_simd.h is currently also needed by dihedral/charmm, not just sw.
2017-10-02 23:53:05 -07:00
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
11eed234f0
include dump cfg/uef in commands toctree
2017-10-03 00:14:34 -04:00
af1fc45db0
added citation to doc
2017-10-03 00:04:52 -04:00
b34109af60
formatting changes
2017-10-02 23:43:31 -04:00
1dffb0cf82
reran npt_biaxial examples
2017-10-02 23:27:10 -04:00
588b2534c9
Minor fix for FixNHUef constructor
2017-10-02 23:26:21 -04:00
d2aa05cb36
update README in USER-INTEL for recent LRT logic reversal
2017-10-02 21:24:51 -04:00
466fde6443
update documentation for the reversal in the INTEL_MKL_RNG define
2017-10-02 21:20:26 -04:00
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
00aef0fe00
rerun logfiles for USER-UEF example inputs
2017-10-02 17:40:46 -04:00
92d9b361fc
include USER-UEF styles in PDF version of manual
2017-10-02 17:39:59 -04:00
8acdc8020d
add USER-UEF classes to .gitignore
2017-10-02 17:24:36 -04:00
cc09a633a2
small code refactor for FixNHUef class
...
- use forward declaration for UEFBox to avoid having to include custom header
- remove uef_arg_kludge() thanks to changes in 0c7879e902
2017-10-02 17:19:42 -04:00
81be9b37de
formatting, whitespace and include file/constants cleanup
2017-10-02 17:15:13 -04:00
0c7879e902
provide compatibility entries in FixNH option parsing for new USER-UEF package
2017-10-02 16:31:41 -04:00
8d384b9149
whitespace cleanup
2017-10-02 15:03:48 -04:00
529eeb6039
Reduce GPU data transfer
2017-10-02 09:31:39 -06:00
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
a7b0d1f521
DOC: Corrected syntax for appending at certain frame (NetCDF only)
2017-10-01 14:40:19 +02:00
fbe42cda2d
MAINT: Only set append flag when not in multifile mode.
2017-10-01 14:31:33 +02:00
da7be99cc4
DOC: Added multi file example.
2017-10-01 14:28:20 +02:00
56d21bfb05
MAINT: Removed obsolete prmtop writer.
2017-10-01 14:22:04 +02:00
100231bba8
ENH: Enable multi file writes.
2017-10-01 14:21:09 +02:00
84378f8ae2
MAINT: Renamed _put_var1_x to _put_var1_bigint
2017-10-01 14:05:12 +02:00
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
091d058090
Fix typo
2017-09-30 17:44:15 -04:00
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
a86572f4fc
Reduce memory churn in Kokkos package
2017-09-29 16:20:19 -06:00
4524b0fa83
rename arg_kludge to uef_arg_kludge
2017-09-29 16:54:46 -04:00
4ef63feea7
reran examples
2017-09-29 15:50:31 -04:00
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
2a06b75af8
doc revisions
2017-09-29 15:36:41 -04:00
d7aac2fed5
Add sync/modify to nbin_kokkos
2017-09-29 13:26:02 -06:00
d898afaafb
use <> for system includes not ""
2017-09-29 09:19:38 -04:00
c66ddf9ac0
Update fix_rhok.txt
2017-09-29 08:03:02 +02:00
a64040ce2d
citeme
2017-09-28 18:33:04 -04:00
480b087c93
doc edits, README, and citeme
2017-09-28 18:31:51 -04:00
0029583463
doc edits i missed in earlier commit
2017-09-28 17:46:39 -04:00
c0f1a32661
fixed namespace issue
2017-09-28 17:43:59 -04:00
80898b8695
first draft of doc done
2017-09-28 17:42:02 -04:00
855b6000ef
initial commit. doc is in the works
2017-09-28 16:34:18 -04:00
285a123c90
Update fix_rhok.cpp
2017-09-28 18:42:15 +02:00
0f52dd7c5f
Update fix_rhok.h
2017-09-28 18:41:06 +02:00
10d1741e7f
Update fix_rhok.txt
2017-09-28 18:38:25 +02:00
