aa0b327f7e
Merge branch 'bugfix_dividebyzero' of https://github.com/timattox/lammps_USER-DPD into collected-small-bugfixes
2017-01-13 14:26:10 -05:00
78498715b4
Protect from divide by zero in mpi_timings() when printing results.
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e.g. If neighbor list(s) are never rebuilt, the Neigh time will be zero.
2017-01-13 13:32:15 -05:00
f16f9393ef
Merge branch 'master' into USER-DPD_kokkos
2017-01-13 10:51:28 -07:00
2a35fa7a4e
Adding initial versions of pair_hybrid_kokkos and pair_hybrid_overlay_kokkos
2017-01-13 10:37:31 -07:00
c15d6580da
Fixing issue in pair_multi_lucy_rx_kokkos found by ibaned
2017-01-13 10:01:22 -07:00
1ae53d59fa
Merge pull request #9 from ibaned/pair-table-rx-kokkos
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pair_table_rx_kokkos from @ibaned
2017-01-13 09:26:30 -07:00
96259ea2d2
Added source code and documentation for USER-CGDNA
2017-01-13 13:36:54 +00:00
b2f67fea30
Merge branch 'collected-small-bugfixes' of github.com:akohlmey/lammps into collected-small-bugfixes
2017-01-13 08:12:10 -05:00
c59bcf31d1
change $MKLROOT to $(MKLROOT) as reported by @WeiLiPenguin
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This closes #336
2017-01-13 08:10:51 -05:00
e8e03dd440
Updated the reference for the flow/gauss method, the new reference is much more comprehensive
2017-01-12 23:44:33 -05:00
5b7ab135dd
Fixing Kokkos neighbor bug
2017-01-12 16:36:27 -07:00
0635151e2d
Fixing neighbor bug
2017-01-12 16:36:04 -07:00
daf766d4f8
Fixing Kokkos neighbor bug
2017-01-12 16:22:38 -07:00
630783c8e8
Fixing neighbor bug
2017-01-12 16:22:24 -07:00
cce10f6dff
remove more leftover code
2017-01-12 14:19:10 -07:00
4dab6737ba
remove leftover code
2017-01-12 14:15:42 -07:00
0c3b942686
cleanup changes to Install.sh
2017-01-12 13:50:30 -07:00
c94030d966
put pair_lj_coul in kokkos_type.h
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also rename pair_lj_coul_gromacs
so it doesn't conflict with the
one now in kokkos_type.h
2017-01-12 13:37:53 -07:00
0b081b0086
whitespace cleanup
2017-01-11 21:05:32 -05:00
8e1cf6643c
apply bugfix to fix wall/gran by eric_lyster@agilent.com on lammps-users
2017-01-11 20:59:40 -05:00
52761aee0d
it compiles.
2017-01-11 13:18:13 -07:00
5dcbbba4ce
lots of work towards compiling
2017-01-11 13:15:01 -07:00
fdb6b91e29
near trying to compile
2017-01-11 12:50:32 -07:00
41804ff524
progress converting compute_style
2017-01-11 12:42:05 -07:00
c2bb20e60f
made compute_fpair a free function as well
2017-01-11 11:54:01 -07:00
cb9fdf7801
starting to separate compute_item from the class
2017-01-11 11:44:54 -07:00
b5ff41f5ef
made MixingWeights code non-member
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CUDA was simply giving too many
errors dealing with captures of
member variables.
2017-01-11 11:10:33 -07:00
6a9a0e8c33
tracking down some invalid reads...
2017-01-11 09:25:13 -07:00
9f4e5e0661
fix a CUDA constructor warning
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The class params_lj_coul was copy-pasted
into many different pair styles, and only
one of them had the proper KOKKOS_INLINE_FUNCTION
annotations for CUDA.
created a header file for this class that
most of the pair styles now include.
One pair style did add extra members,
so it keeps a local copy of the class.
2017-01-11 09:11:35 -07:00
d65676e981
make everything public to appease NVCC
2017-01-10 16:08:55 -07:00
55aa91be6b
copy uCG and uCGnew correctly
2017-01-10 15:28:19 -07:00
5d5751be19
fix class name in PAIR_CLASS setup
2017-01-10 15:28:19 -07:00
e4673d7fa8
fix compilation
2017-01-10 15:28:19 -07:00
c877c07491
progress towards custom compute functor
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which is needed to handle uCG contributions.
2017-01-10 15:28:19 -07:00
4d5abe64d5
draft compute_fpair for PairTableRXKokkos
2017-01-10 15:28:19 -07:00
afbc6fc628
added coeff, settings, single, fix compile
2017-01-10 15:28:19 -07:00
21cde6261a
add member variables from PairTableRX
2017-01-10 15:28:19 -07:00
f995bb4335
starting to add getMixingWeights
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some compile errors to work out
2017-01-10 15:28:19 -07:00
6abefe7ef9
restarting PairTableRXKokkos
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as an exact copy of PairTableKokkos,
now that it derives from PairTable
2017-01-10 15:28:19 -07:00
d26f1403cd
fix race condition on rho
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the main bug here is the use of a local
rho_i accumulator which later gets assigned
back to rho[i].
in parallel, atomic additions can happen to
rho[i] while the local accumulator is held;
those atomic additions are lost when
the accumulator is atomically assigned.
we instead initialize the accumulator to zero
and atomically add it back to rho[i].
2017-01-10 15:22:52 -07:00
7839c335da
Fixing compile error with Kokkos CUDA Makefiles
2017-01-10 13:05:00 -07:00
92d15d4a89
replace string compare with enums, fix memory leak, formatting cleanup
2017-01-10 12:52:37 -05:00
95706ac846
import contributed code for computes coord/atom and orientorder/atom
2017-01-10 12:29:22 -05:00
d014e00e53
ignore some newly added styles from packages.
2017-01-09 17:51:38 -05:00
e5ac49d1de
Merge branch 'master' into collected-small-bugfixes
2017-01-09 17:13:46 -05:00
1a81da0f73
print the last input line, when error->all() is called
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this should help tracking down input file errors for many
common cases without having to repeat the run with -echo screen
and avoid having to explain how to use that feature all the time
2017-01-09 17:03:06 -05:00
c31f1e9f22
add fix mscg command, example, lib
2017-01-09 13:36:40 -07:00
9250a55923
Adding enable_lambda to KOKKOS_CUDA_OPTIONS
2017-01-09 12:24:30 -07:00
9807062594
Merge branch 'pair-table-rx-inherit' of https://github.com/ibaned/lammps into ibaned-pair-table-rx-inherit
2017-01-09 13:39:44 -05:00
26d50853e9
Merge branch 'master' as of patch 6Jan17 into USER-DPD_kokkos
2017-01-09 13:12:02 -05:00
