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
04fe071968
Merge pull request #6 from ibaned/cuda-lj-ctor-warning
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fix a CUDA constructor warning
2017-01-13 12:13:43 -07:00
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
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
2540fc281c
Merge branch 'flow_gauss_changeRef' of github.com:sstrong99/lammps into pull-334
2017-01-12 23:54:52 -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
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
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
1229f6f60b
Updated the reference for the flow/gauss method, the new reference is much more comprehensive
2017-01-12 10:15:18 -07:00
0b081b0086
whitespace cleanup
2017-01-11 21:05:32 -05:00
