6e225d90fc
fix some minor bugs write data file writing and remove dead code and silence compiler warnings
2018-11-15 16:50:56 -05:00
9c27548a5c
more replacing of sprintf() with snprintf()
2018-09-06 10:45:48 -04:00
71bc72ec13
formatting: add additional space to avoid bad syntax highlights
2018-08-27 22:13:43 -04:00
38a998c03c
Fix misc. warnings ( #1076 )
2018-08-24 14:58:28 -06:00
92a4dc25b1
Fix unused params in packages ( #1076 )
2018-08-24 10:42:08 -06:00
f9c7fa973b
USER-DPD: propagate a minor performance bugfix throughout the DPDE code
...
The fix_shardlow_kokkos.cpp code had already factored out a redundant
sqrt() calculation in the innermost loop of ssa_update_dpde(). This
changeset propagates an equivilent optimization to:
fix_shardlow.cpp
pair_dpd_fdt_energy.cpp
pair_dpd_fdt_energy_kokkos.cpp
The alpha_ij variable was really just an [itype][jtype] lookup parameter,
replacing a sqrt() and two multiplies per interacting particle pair
by a cached memory read. Even if there isn't much time savings, the
code is now consistent across the various versions.
2018-07-18 10:50:22 -05:00
96c5c92b1a
USER-DPD: bugfix for AtomVecDPD::unpack_restart() and the Kokkos version
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Also, cleaned up UCG_MASK and UCGNEW_MASK usage in atom_vec_dpd_kokkos.cpp
Fixes a crash when using the python interface on a 2nd LAMMPS invocation
when using the restart (or replicate) commands, because of garbage
in the uCG and uCGnew arrays leftover from the previous LAMMPS invocation.
2018-05-09 15:00:10 -05:00
8705ea9fc5
replace pointless use of strncat() emulating strcat() with plain strcat()
2018-05-08 08:49:05 -04:00
9a389c946c
replace variable length arrays in fix rx of USER-DPD with new/delete
2018-05-04 19:36:57 -04:00
e4071d7f46
replace C-style include files with their C++ equivalents
2018-04-27 18:00:24 -04:00
15a9600569
Fix compiler warnings
2018-03-14 13:27:03 -06:00
1ca928b331
dead code removal
2018-03-05 20:33:19 -05:00
21fe88ffa8
remove dead code in various neighbor list related source files
2018-02-08 13:07:56 -05:00
f043212511
USER-DPD: fix a segfault when using constant temperature (DPD vs. DPDE)
2017-11-07 13:57:29 -06:00
4342bcdafc
Fix CUDA issue in USER-DPD/random_external_state.h
2017-11-07 09:17:58 -07:00
605fe53c07
USER-DPD: make the kokkos and non-kokkos fix_shardlow match more closely
...
This was accomplished with several key changes:
1) Modified fix_shardlow's control flow to match fix_shardlow_kokkos so
that random numbers are pulled fromn the RNGs in exactly the same order.
2) Created random_external_state.h, a simplified version of the Kokkos
random number generator that keeps its state variables external to itself.
Thus it can be used both with and without Kokkos enabled, as long as the
caller stores and passes in the required state variable.
3) Replaced all references to random_mars.h and Kokkos_Random.hpp code in
the fix_shardlow* files with calls to the random_external_state.h code,
guaranteeing that fix_shardlow* is using an identical RNG in all cases.
Result: most (56 of 61) of our internal tests now generate the same results
with kokkos turned on or off. Four cases still differ due to what appear
to be vectorization caused rounding differences, and the fifth case
appears to be something triggered by the kokkos "atom_style hybrid" code.
2017-11-03 12:51:37 -05:00
b0bba1976b
USER-DPD: remove unused coord2bin() variants, and add ISFINITE checks
2017-10-16 13:36:44 -05:00
3e6cdd1400
USER-DPD: finish renaming #ifdef DEBUG_PAIR_CT to DEBUG_SSA_PAIR_CT
2017-08-30 14:58:38 -05:00
ea4d11fc5e
Merge branch 'master' into USER-DPD_kokkos_testing
2017-06-26 09:36:30 -06:00
ffa906de6f
add C++ format identifiers to .h files
2017-06-20 16:18:34 -04:00
67a0183b33
Removing atom2bin change since ssa neighlists aren't be used for occasional lists
2017-06-19 15:23:33 -06:00
f5047ac3c7
augment fix shardlow check for ordering fixes to be KOKKOS compatible
2017-06-19 17:23:23 -04:00
b96b6b9cd7
Fixing error checks
2017-06-19 14:04:16 -06:00
da0dcbe0bb
Updating to master
2017-06-19 10:56:24 -06:00
8728a8ddae
restore heuristics for checking against integrators that broke after PR #499 was merged
2017-06-15 15:16:50 -04:00
2cf83d9fca
Updating from master to 19May17
2017-05-25 11:21:10 -06:00
30babd8157
Merge pull request #485 from akohlmey/pair_settings_cut_bugfix
...
Bugfix for correct resetting of previously set cutoffs to various Pair::settings() functions
2017-05-18 09:12:47 -06:00
7f9a331c73
bugfix for 2 recenty reported neighbor issues, also a ReaxFF fix species issue
2017-05-16 15:51:41 -06:00
51fc386e72
correct the inner loop range for resetting cutoffs when redefining a pair style
...
this was reported by frank uhlig on lammps-users for lj/cut, but it applies to many more pair styles
2017-05-16 00:26:18 -04:00
bceaa57614
Merge branch 'master' into USER-DPD_kokkos as of patch 31Mar17
2017-04-05 15:05:47 -04:00
fe82926c1f
fix memory leaks in pair_tabl_rx_kokkos
2017-03-31 17:04:27 -06:00
c041727e4f
remove dead code and reduce trivial compiler warnings (clang++)
2017-03-27 14:28:50 -04:00
0cd3f0cd63
USER-DPD: bugfix for npair_half_bin_newton_ssa when bonds are involved.
...
Only locals have valid special[] arrays, so when finding neighbors of
ghosts, we have to swap the arguments to find_special().
2017-03-17 19:22:02 -04:00
1c749d5cf5
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos
2017-03-17 12:09:25 -06:00
d31c591b60
Remove unneeded restart_peratom flags
2017-03-17 09:40:39 -06:00
b1b377cb59
USER-DPD: fix_shardlow's neighbor request needs "newton on" override.
...
Even if other stuff is doing newton off, SSA must have it turned on.
2017-03-12 17:48:51 -04:00
d6f6c6faf1
USER-DPD: Make newton-off warning in pair_dpd_fdt* be more selective.
...
If using fix_shardlow, the pair_dpd_fdt* styles are okay with newton off,
because the stocastic forces are thus only done in fix_shardlow.
2017-03-12 16:05:28 -04:00
c7eadfdefd
Merge branch 'master' into USER-DPD_kokkos
2017-03-10 16:29:09 -05:00
42d3a8f498
Fix spelling "correction" from 3a054d1a: iterations not interactions. :-)
2017-03-07 15:41:06 -05:00
de27305227
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_kokkos
2017-03-07 11:47:18 -07:00
920641bbff
Merge pull request #399 from rbberger/docs_spelling_fixes
...
Correct spelling errors in documentation
2017-03-07 09:47:22 -07:00
3a054d1a82
Fix more typos in src files
2017-03-07 00:55:01 -05:00
27d6284ebe
Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos, pair_multi_lucy_rx
2017-03-03 09:52:42 -05:00
763a00e8b0
USER-DPD: pair_multi_lucy_rx bugfix for systems with multiple atom types
2017-03-03 09:29:17 -05:00
03c05537fb
Merge branch 'USER-DPD_kokkos' into USER-DPD_kokkos_ssa_debug
2017-03-01 15:49:12 -05:00
8c625a52de
Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos, AtomVecDPD hybrid bugfix
2017-03-01 15:29:44 -05:00
9a560b9091
USER-DPD bugfix: make atom_vec_dpd work properly with atom_vec_hybrid.
...
We were sending too much data during pack_comm_hybrid/unpack_comm_hybrid.
2017-03-01 15:22:28 -05:00
bf1794f59a
Merge branch 'USER-DPD_kokkos' into USER-DPD_kokkos_ssa_debug
2017-03-01 10:29:33 -05:00
3ae77e718a
Merge branch 'USER-DPD_bugfix' into USER-DPD_kokkos
2017-03-01 09:45:50 -05:00
1dc78a7e58
USER-DPD: correct off-by-one errors in PairMultiLucyRX::coeff()
2017-02-28 17:45:21 -05:00
