66cdd3a708
draft fix_dpd_energy_kokkos.h
2017-01-03 11:41:39 -07:00
ccaa0506cb
LAMMPS_LAMBDA from ibaned/lammps@7559bc9
2017-01-03 11:41:39 -07:00
f220b07625
Updating pair_exp6_rx_kokkos to USER-DPD changes
2017-01-03 10:36:55 -07:00
2af10cb8da
Updating fix_eos_table_rx_kokkos to USER-DPD changes
2017-01-03 10:09:44 -07:00
37d5567f6d
Fixed bug in lamda_box_corners function
2017-01-03 11:54:14 +01:00
b10d0c17ec
Initializing pointers in neighbor.cpp
2017-01-03 11:24:48 +01:00
94c4f8fe5f
add authorship attribution
2016-12-28 17:03:37 -05:00
aa146e9b38
Moved fix_nvk to USER-MISC, updated documentation to reflect move
2016-12-28 19:06:35 +01:00
eca9539f84
Disallowing full neighborlist for pair_tersoff_kokkos styles until a bugfix is released
2016-12-28 10:59:53 -07:00
27172c4a55
Fixing Kokkos bug when many atom types
2016-12-28 10:59:42 -07:00
4f195254af
Fixing bug with Kokkos and reading restart files
2016-12-28 10:59:30 -07:00
9a0007a13f
rename region_block_kokkos inside()
...
this prevents compiler confusion with
the inside() function provided by
the normal region_block, as the two
should be completely separate.
2016-12-28 10:56:16 -07:00
994f36bc6f
silence "implicit dereference" warning
...
see kokkos/kokkos#177 for detailed
discussion of the issue and fix
2016-12-28 10:56:06 -07:00
b3557bfbf5
add missing return in comm_tiled_kokkos
2016-12-28 10:55:51 -07:00
371df8ea72
repair sync bugs in fix_momentum_kokkos
...
Since the Group class is completely
unaware of Kokkos, the direct calls from
FixMomentumKokkos to Group methods
need to be preceded by atomKK->sync calls
for every atom variable that Group intends
to use.
fix_momentum_kokkos definitely does not
work on GPUs prior to this commit.
2016-12-28 10:51:59 -07:00
06ae2804f6
ensure velocity is marked as modified before syncing
...
it worked before, but this seems more reliable
2016-12-28 10:51:20 -07:00
68814d4fc8
Made documentation changes to fix nvk
2016-12-28 16:26:05 +01:00
616ca1de03
Fix nvk implemented.
2016-12-28 16:17:07 +01:00
f553e230db
Update Colvars library to version 2016-12-22
...
Significant code cleanup and several fixes (walls + extended Lagrangian)
New harmonicWalls bias to apply confining boundaries with time-dependent force
constant & integration
2016-12-27 13:17:34 -05:00
634eb357d2
synchronize pppm/cg with pppm and remove block on triclinic
2016-12-24 16:09:18 -05:00
cc1b55e031
Merging USER-DPD updates
2016-12-23 12:36:05 -07:00
a1036f2d74
USER-DPD: bugfix for new PairExp6rx::polynomialScaling() function.
2016-12-23 11:36:59 -05:00
3faa57a413
USER-DPD: Several updates to *_rx files:
...
1) Added MY_EPSILON to handle machine precision checks
2) Removed error checks for DPD-RX; enabled use with DPD-E simulations
3) Expanded the EOS functional form to allow corrections
in the thermo file or on the command line
4) Updated naming convention from fraction to mixWtSite*
5) Changed the name of getParams() method to getMixingWeights()
6) getMixingWeights() now handles fractional and molecular weighting
7) Added optional argument (fractional or molecular) to pair_style command
8) Added argument to specify the exp6 parameter scaling method
NOTE: Requires additional arguments in the pair coefficients,
thus command line areguments are NOT backward-compatible.
2016-12-22 17:15:09 -05:00
fa435fb514
USER-DPD: remove unused variable, and convert some constants to MY_EPSILON
2016-12-22 17:05:49 -05:00
a36e563aa5
Temporarily reverting change to pair_table_kokkos to allow runtime testing
2016-12-22 14:37:42 -07:00
a4ab877c46
Change to allow pair_dpd_fdt_energy_kokkos
2016-12-22 13:16:57 -07:00
f6fe61196d
CPU runtime tested version of pair_multi_lucy_rx_kokkos
2016-12-22 11:34:17 -07:00
163b61a32e
Removing pair_table_rx_kokkos from Kokkos Install.sh since it isn't ready for runtime testing
2016-12-21 15:37:00 -07:00
26c21da45b
Merge branch 'master' into USER-DPD_kokkos as of 21Dec16 patch
2016-12-21 16:50:42 -05:00
304f65b164
Merge pull request #2 from ibaned/fix-momentum-kokkos
...
Fix momentum kokkos from Dan Ibanez
2016-12-21 12:23:32 -07:00
ae8d882b03
need to sync new velocities back to host
2016-12-21 10:57:18 -07:00
807d9529da
Fixing issues found during GPU runtime testing
2016-12-21 10:41:29 -07:00
7559bc9c5f
workaround CUDA View::reference_type
...
it is not an lvalue reference in CUDA.
also, the previous code assumed contiguous
entries for one atom; now it should be
robust in the case of LayoutLeft.
2016-12-21 10:21:55 -07:00
62dea1bb63
21Dec16 patch
2016-12-21 09:53:32 -07:00
800ff43413
Merge pull request #304 from timattox/USER-DPD_whitespace
...
USER-DPD: Whitespace cleanup to pair_dpd_fdt_energy.cpp
2016-12-21 09:51:10 -07:00
9161bd98bf
fixed bug with pair hybrid/overaly and manybody potentials finding the right skip neighbor method
2016-12-21 09:50:29 -07:00
f3327ca214
allow constructing Few from array on device
2016-12-21 09:21:11 -07:00
73326922d6
Fixing Kokkos issue in fix_eos_table_rx_kokkos
2016-12-21 08:56:48 -07:00
54963ba7da
allow fix momentum angular with CUDA
2016-12-21 08:55:33 -07:00
ea76041803
CUDA-friendly fix_momentum_kokkos angular
2016-12-21 08:54:40 -07:00
7fb4faa439
draft CUDA-callable version of Domain::unmap
2016-12-21 08:53:57 -07:00
41c9357dde
allow constructing Few from C array
2016-12-21 08:53:27 -07:00
d1a55ad2e0
add kokkos_few.h to .gitignore for /src
2016-12-21 08:07:19 -07:00
d9a0f575f6
get fix_momentum_kokkos to compile on White
2016-12-21 08:01:19 -07:00
01e3a31639
put Few in the global namespace...
2016-12-21 08:01:06 -07:00
992becc75f
silence warning about partial x2lamda overload
2016-12-21 08:00:42 -07:00
35803c75c9
Fixing issues found during GPU runtime testing
2016-12-20 17:03:46 -07:00
8b5e15e979
add a Makefile for the White testbed
2016-12-20 16:30:50 -07:00
b2b33cca16
start working on fix_momentum Kokkos+CUDA
...
it doesn't compile anymore,
all in good time...
2016-12-20 16:30:21 -07:00
2ceee6b9be
install kokkos_few, and remove Int
2016-12-20 16:19:17 -07:00
