5d0626e50e
Merge pull request #665 from akohlmey/collected-small-fixes
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Collected small fixes
2017-10-05 16:58:49 -06:00
4b7ca0383a
Merge pull request #664 from timattox/kokkos_atom2bin
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Kokkos atom2bin
2017-10-05 16:58:16 -06:00
214c0cfb2b
add atom_modify map yes, also timers to create_atoms and replicate
2017-10-05 16:44:24 -06:00
e0efdd50fa
Switch to classic comm if ghost_velocity. The check_forward and check_reverse tests aren't necessary because the fix/pair/etc. comm is done in a separate routine.
2017-10-05 15:47:46 -06:00
44d2e8ff74
Add pre_reverse to verlet_kokkos and comment out timer
2017-10-05 15:28:35 -06:00
6bf2c60c07
Fix issues in Kokkos comm
2017-10-05 14:58:05 -06:00
eecd2fbaee
Remove hardcoded value in fix_qeq_reax
2017-10-05 11:23:31 -06:00
2b0bfcb10f
Fix memory leak in pair_reaxc_kokkos
2017-10-05 10:35:09 -06:00
3653f40120
Reduce unnecessary communication in fix_qeq_reax
2017-10-04 12:10:13 -06:00
bda0ee3aa1
Destroy unneeded fix in pair_reaxc_kokkos
2017-10-04 12:06:03 -06:00
f12031f84d
add support for building rigid bodies from custom atom properties or atom style variables
2017-10-04 01:14:57 -04:00
c522b1b7a9
add call to fftw_cleanup() before exiting to avoid bogus leak reports when compiling with FFTW v3.x
2017-10-04 00:22:56 -04:00
ca032f21fb
Add Kokkos threaded reverse comm option
2017-10-03 10:14:24 -06:00
1bb7af9ef9
integrate fix rhok into the LAMMPS source code management and documentation system
2017-10-03 10:45:08 -04:00
251f28049a
make fix rhok more similar to other LAMMPS sources
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- re-indent to 2 blanks
- white space cleanup
- use force->numeric() and force->inumeric() instead of atof() and atoi()
- include system headers before local LAMMPS headers
2017-10-03 10:10:38 -04:00
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
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preprocessor logic and default memory align. Removing knl_coprocessor makefile.
2017-10-02 23:41:14 -07:00
b34109af60
formatting changes
2017-10-02 23:43:31 -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
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
8acdc8020d
add USER-UEF classes to .gitignore
2017-10-02 17:24:36 -04:00
cc09a633a2
small code refactor for FixNHUef class
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- 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
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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
fbe42cda2d
MAINT: Only set append flag when not in multifile mode.
2017-10-01 14:31:33 +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
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
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
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
a64040ce2d
citeme
2017-09-28 18:33:04 -04:00
480b087c93
doc edits, README, and citeme
2017-09-28 18:31:51 -04:00
c0f1a32661
fixed namespace issue
2017-09-28 17:43:59 -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
348c4eb7f3
add .cpp and .h to root src
2017-09-28 18:18:28 +02:00
