917ca19b34
Fixing GPU memory issue in modify_kokkos, need to cherry pick back to Master
2017-01-19 09:54:15 -07:00
cf83ce4543
Adding zero compute to pair_dpd_fdt_energy_kokkos
2017-01-19 08:44:30 -07:00
116ae9d0c4
Fixing copy bug in pair_exp6_rx_kokkos
2017-01-18 14:51:35 -07:00
e05b132289
Fixing error check in fix_eos_table_rx_kokkos
2017-01-18 14:18:35 -07:00
f6cd98636b
USER-DPD: Also apply "check if a0 is zero" optimization to pair_dpd_fdt
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This relates to commit 4eb08a5822
2017-01-18 16:17:11 -05:00
05cafb716f
USER-DPD: cleanup initialization of splitFDT_flag in pair_dpd_fdt.cpp
2017-01-18 15:51:50 -05:00
4f2fcee6df
Merge branch 'master' into USER-DPD_kokkos as of 3af4b3c28 on 18 Jan. 2017
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Includes a critical bugfix for using USER-DPD and MOLECULE together.
2017-01-18 15:08:32 -05:00
2d32fa8ccb
Fixing GPU memory issues in atom_vec_dpd_kokkos
2017-01-18 12:53:40 -07:00
3af4b3c28c
Merge pull request #337 from ohenrich/user-cgdna
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Added source code and documentation for USER-CGDNA
2017-01-18 11:31:35 -07:00
7fc0970587
Merge pull request #344 from timattox/USER-DPD_zero_compute
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USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff
2017-01-18 11:31:14 -07:00
b38733e5a2
Fixing GPU memory issue in pair_exp6_rx_kokkos
2017-01-18 10:15:06 -07:00
96636c7514
Fixing warnings in pair_exp6_rx_kokkos
2017-01-17 16:43:55 -07:00
5569c4c130
Fixing GPU memory issue with fix_property_atom_kokkos
2017-01-17 16:19:25 -07:00
4eb08a5822
USER-DPD: Skip a0*stuff computations, if a0 was set to zero in pair_coeff.
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This saves around 10% of the runtime for many of our tests using SSA.
2017-01-17 15:55:39 -05:00
8b4130c0cb
Fixing issue with pressure in pair_hybrid_kokkos
2017-01-17 13:28:55 -07:00
91d68e26ef
Prevent overlapping host/device computation in pair_hybrid_kokkos
2017-01-17 12:26:00 -07:00
883385c8e4
Merge branch 'master' into USER-DPD_kokkos as of patch 17Jan17
2017-01-17 13:19:06 -05:00
01609f55e2
USER-DPD: bugfix for a segfault when using MOLECULE and DPD together.
2017-01-17 12:47:59 -05:00
d2fc88a626
patch 17Jan17
2017-01-17 10:14:53 -07:00
c52a26382f
Merge pull request #339 from akohlmey/fixes-for-srp-example
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Fixes for srp example
2017-01-17 09:36:28 -07:00
ad4d299975
Merge pull request #335 from stanmoore1/neighbor_fixes
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Neighbor fixes
2017-01-17 09:33:25 -07:00
83408b195f
Merge pull request #342 from epfl-cosmo/ipi-multiinit-bug
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Bugfix in the fix_ipi initialization - prevents multiple open_socket calls
2017-01-17 09:14:03 -07:00
cd7bdf9251
Merge pull request #341 from stanmoore1/qeq_kk_neighlist
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Make fix_qeq_reax_kokkos request its own neighbor list
2017-01-17 09:13:47 -07:00
8c5b108900
Merge pull request #340 from stanmoore1/fix_rx_neighborlist
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Make fix_rx request its own neighbor list
2017-01-17 09:13:27 -07:00
c19d2011bb
Merge pull request #334 from sstrong99/flow_gauss_changeRef
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Updated the reference for the flow/gauss method
2017-01-17 09:12:22 -07:00
973bef4d45
Merge pull request #332 from akohlmey/coord-atom-orientorder-atom-enhancements
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Coord atom orientorder atom enhancements
2017-01-17 09:11:45 -07:00
252e07e083
Merge pull request #330 from akohlmey/collected-small-bugfixes
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Collected small bugfixes
2017-01-17 09:08:00 -07:00
74a661ae26
Merge pull request #328 from akohlmey/print-last-command-on-error
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print the last input line, when error->all() is called
2017-01-17 09:05:19 -07:00
d8bc590aaf
Merge pull request #327 from stanmoore1/kokkos_lib_update
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Updating Kokkos lib
2017-01-17 09:04:12 -07:00
5cd856c97f
fix spring doc page update
2017-01-17 09:02:56 -07:00
2f13365cf5
avoid spurious error message, when no storage fix is active/used
2017-01-16 17:08:00 -05:00
0a2b78acb8
rather than adjusting the communication cutoff, we just print out the minimum value needed and error out
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i suspect, this communication cutoff adjustment was included into the code before it was possible to separately set it via comm_modify. stopping with an error message printing the needed/current value is cleaner, in keeping with other modules in LAMMPS and much less problematic.
2017-01-16 15:47:02 -05:00
3f46b6d782
fix bugs from incorrect code synchronization
2017-01-16 11:15:54 -05:00
5abd6e5122
reordering operations in Pair::init_style() to avoid segfaults w/o a kspace style
2017-01-16 11:08:48 -05:00
f3a82f454e
Included a flag to prevent multiple open_socket calls if run is included multiple times in the LAMMPS input
2017-01-16 08:42:23 +01:00
473a3ebeef
fix for bug with compute rdf with pair reax/c. we must not copy a neighbor list, if newton settings are not compatible
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an alternate route to address this issue would be to allow an "ANY" setting for neighbor list requests and then query the neighbor list for newton setting instead of the force class.
2017-01-15 12:05:19 -05:00
b220850377
Removing neighbor list hack in fix_qeq_reax_kokkos
2017-01-14 16:16:02 -07:00
fa00e0593f
Make fix_rx request its own neighbor list
2017-01-14 15:39:37 -07:00
4a09399dc6
during setup, checking timestep doesn't seem to be sufficient. comparing bins and stencil point, too.
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in addition, relevant pointers were not properly initialized to NULL
2017-01-14 17:13:22 -05:00
5821fe8dd5
correct out-of-bounds accesses
2017-01-14 17:06:23 -05:00
b988b29413
remove dead code
2017-01-13 18:43:35 -05:00
5d48bfdcab
USER-CGDNA whitespace cleanup: expand tabs and remove trailing whitespace
2017-01-13 18:40:34 -05:00
fe8caa8a56
apply some LAMMPS formatting style conventions for include files
2017-01-13 18:33:32 -05:00
afaacc6173
add USER-CGDNA package with dependencies into the build system
2017-01-13 18:32:32 -05:00
e3153e0b30
Merge pull request #12 from ibaned/pair-table-rx-kokkos
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fix CUDA type issues in pair_table_rx_kokkos
2017-01-13 14:43:48 -07:00
688df1c254
fix CUDA type issues in pair_table_rx_kokkos
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stop using the global DAT, use the pair's
DeviceType for all the relevant types.
2017-01-13 14:40:36 -07:00
2b2998052c
Fixing inheritance issue in pair_hybrid_overlay_kokkos
2017-01-13 13:50:21 -07:00
dc1b94cdd2
Merge pull request #11 from ibaned/pair-table-rx-kokkos
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support for eatom and vatom in pair_table_rx_kokkos
2017-01-13 13:27:48 -07:00
a42a666142
support for eatom and vatom in pair_table_rx_kokkos
2017-01-13 13:23:26 -07:00
61cff85435
avoid not only division by zero, but also computing variance for short runs with insufficient resolution
2017-01-13 14:35:35 -05:00
