5a1e020bf0
updated the credits and citations for pair style reaxc/omp and qeq/reax/omp
2017-07-11 08:05:36 -07:00
4339379948
patch 6Jul17
2017-07-06 13:58:26 -06:00
0423971205
whitespace cleanup
2017-07-06 00:24:00 -04:00
4ee7c6f5ca
remove code without effect
2017-07-06 00:23:50 -04:00
7f63c09667
correct comment for Fix::ev_setup()
2017-07-05 22:35:58 -04:00
a5234d7aea
fix bug reported by richard berger via https://ci.lammps.org/job/lammps/job/master/job/regression/160/testReport/junit/examples/msst/msst/
2017-07-05 22:34:34 -04:00
4de9cec1b6
make old_velocities allocation safer while retaining the test for nlocal
2017-07-05 16:22:39 -04:00
09ad293425
remove dead code
2017-07-05 15:04:35 -04:00
e625e79171
safer handling of processors w/o local atoms
2017-07-05 15:04:27 -04:00
f1088a5003
changes requested by @sjplimp
2017-07-05 15:03:58 -04:00
ea4f16bd79
additional fix external hooks for calling programs
2017-07-05 10:01:19 -06:00
f670dba3d0
3rd variant of Fortran wrapper for DFTB+ calling LAMMPS
2017-07-03 14:24:16 -06:00
6fc0a94e87
Merge pull request #524 from martok/package-meamc
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Package USER-MEAMC
2017-07-03 12:30:01 -06:00
5c0c8bb4cd
Merge pull request #558 from lammps/intel
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memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 12:25:12 -06:00
9eeb97b039
Merge pull request #544 from akohlmey/tip4p-triclinic
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Correct handling of triclinic box support in pppm/tip4p and pppm/tip4p/omp
2017-07-03 12:24:18 -06:00
2d1941ed9b
make USER-INTEL compilable again with gcc and without OpenMP active
2017-07-03 11:33:08 -04:00
e634c5a2de
memory allocation bugfix for USER-INTEL pppm from M Brown
2017-07-03 08:53:53 -06:00
22f3db4723
remove some dead code and prune argument lists accordingly
2017-07-01 18:16:36 -04:00
a1574fc03d
remove unused variables
2017-07-01 17:55:13 -04:00
d68fb1cbb8
avoid repeated computation of deltaik and deltajk, calls to pow()
2017-07-01 17:49:14 -04:00
060e32973e
another speedup by folding dsij() into meam_force()
2017-07-01 17:07:56 -04:00
a4a15f24bd
fold screen() function into getscreen() and avoid some repeated operations
2017-06-30 18:44:51 -04:00
883b7aaa0e
Merge pull request #557 from lammps/create-bonds
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add single options to create_bonds command
2017-06-30 14:18:15 -06:00
b79044d4f6
Merge pull request #554 from jewettaij/master
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Have extra/XXX/per/atom set by keyword to the read_data command
2017-06-30 11:47:46 -06:00
711afe5062
add single options to create_bonds command
2017-06-30 11:30:43 -06:00
3bf2c60276
Merge pull request #553 from Pakketeretet2/USER-MANIFOLD-gaussian-bump
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Update to USER-MANIFOLD gaussian bump
2017-06-30 11:08:47 -06:00
d5119b2d75
Merge pull request #550 from stanmoore1/kokkos_leakfix
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Fix Memory Leak in Kokkos NeighList
2017-06-30 11:08:30 -06:00
b2b621a2e1
Merge pull request #547 from akohlmey/collected-bugfixes
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Collected small bugfixes and updates
2017-06-30 11:08:02 -06:00
9dad95d101
performance improvement through moving inlinable functions to header file
2017-06-30 13:04:09 -04:00
5548704700
Move stateless functions to separate module, improve style
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- use static/const
- return instead of ptr-parameter, &ref if more than one return
- replace macros from header with inline functions
- remove useless/old comments
2017-06-30 15:37:26 +02:00
e0939ac795
Re-Run clang-format
2017-06-30 12:28:22 +02:00
d5921e9fb9
consolidate and update error message and read_data documentation for the updated read_data command
2017-06-29 16:30:49 -04:00
aa3f4b7690
change the handling of reading "extra XXX per atom", so that the final choice is the larger of the value in the file and the keyword
2017-06-29 16:09:23 -04:00
38075455b6
new keywords for read_data: extra/X/per/atoms + changes to docs
2017-06-28 17:55:30 -07:00
fa30635465
Revert "added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special)."
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This reverts commit 0c2f7c74be
2017-06-28 17:48:32 -07:00
0c2f7c74be
added feature to write_data.cpp to support "extra bonds" (angles,dihedrals,impropers,special).
2017-06-28 14:12:03 -07:00
91bce7ccf9
Replaced std::fabs with fabs.
2017-06-28 09:48:00 -04:00
d0470799ac
consistently check for all per-atom-type masses being set only when per-atom masses are not set
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rather than placing an if statement around every incidence of calling atom->check_mass() to ensure it is only called when per atom masses are not set, we place that check _inside_ Atom::check_mass(). This avoids unexpected error messages.
2017-06-28 06:26:21 -04:00
076990c28a
Updated Gaussian bump so that it has a better taper function.
2017-06-27 16:48:33 -04:00
9fec8a0470
Remove clean_copy function from pair_vashishta_kokkos
2017-06-26 10:56:03 -06:00
b889776557
Fixing memory leak in Kokkos neighborlist
2017-06-26 10:51:26 -06:00
8fca667e4b
Change indexing of remaining variables and locals
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- Voigt index tables
- local variables
- remove shims from header
2017-06-26 18:09:11 +02:00
f7077d9672
Merge branch 'collected-bugfixes' of github.com:akohlmey/lammps into collected-bugfixes
2017-06-26 11:27:31 -04:00
f89a7266bf
make USER-INTEL compilable again with gcc and without OpenMP active
2017-06-25 23:57:42 -04:00
1370385c8c
patch 23Jun17
2017-06-23 17:10:59 -06:00
c2c6dc1458
remove spurious comment line
2017-06-23 16:24:37 -04:00
18983c307e
fix qeq/reax/omp bugfix from metin
2017-06-23 16:24:00 -04:00
05fbf93455
skip deleting internal data before setup has been run
2017-06-23 10:37:00 -04:00
73b948dcfc
pppm must be fully reinitialized after switching to triclinic box to avoid memory corruption
2017-06-23 10:01:45 -04:00
a714b57741
make neighbor list reset message for minimization more explicit
2017-06-22 19:07:57 -04:00
