c8260af37c
Possible uninitialized variable in USER-DPD/pair_exp6_rx.cpp bugfix.
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Added explicit initialization (to zero) for several variables inside the
inner j-loop to avoid using them uninitialized or from prior iterations
within rmOldij_12 == 0.
2017-01-23 13:34:51 -05:00
caea8973a3
add neighbor list kind output to screen
2017-01-20 13:24:09 -07:00
aa0ad9b483
Merge pull request #349 from akohlmey/collected-small-fixes
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collected fixes and improvements
2017-01-20 13:19:43 -07:00
5d0e4e1ba9
Merge pull request #346 from stanmoore1/kokkos_fixes
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Kokkos fixes
2017-01-20 13:15:16 -07:00
f8d3c4c740
Merge pull request #345 from timattox/USER-DPD_another_zero_compute
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USER-DPD another zero compute optimization
2017-01-20 13:14:59 -07:00
e6996121d1
remove dead code
2017-01-20 14:30:46 -05:00
fbfb1df5eb
fix typo causing wrong neighbor list copy selections
2017-01-19 20:47:10 -05:00
9a299875da
simplified neighbor list copying to avoid possible same-timestep re-build issues
2017-01-19 17:01:15 -07:00
fc94f1bd18
Fixing GPU memory issues in Kokkos
2017-01-19 12:14:25 -07:00
5ce8e2fbae
Fixing GPU memory issue in modify_kokkos, need to cherry pick back to Master
2017-01-19 12:13:48 -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
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
93262b52b4
Merge pull request #343 from timattox/USER-DPD_bugfix_molecule
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USER-DPD: bugfix for a segfault when using MOLECULE and DPD together.
2017-01-18 11:30:58 -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
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
1b9e50c8cb
Merge pull request #331 from timattox/USER-DPD_fix_example_typo
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USER-DPD: fix a typo in the DPD-H example input; update reference output.
2017-01-17 09:08:14 -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
c9bea60710
Merge pull request #326 from Pakketeretet2/github-tutorial-update
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Updated images of succesful merge.
2017-01-17 09:03:46 -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
8360e70f4e
update USER-CGDNA examples to follow LAMMPS style
2017-01-13 18:56:45 -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
98ceb6feb1
add missing html files to lammps.book
2017-01-13 18:11:23 -05:00
374abea0f0
some minor documentation integration tweaks for USER-CGDNA package
2017-01-13 18:09:45 -05:00
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
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
