0dd7ba26c0
Merge pull request #672 from akohlmey/phana-w-tricubic
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Streamline compilation of "phana" tool for fix phonon
2017-10-05 17:01:37 -06:00
7a90eef527
Merge pull request #668 from ovilab/modify_deallocation_fix
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Fixed proper deletion of fixes if fix is NULL
2017-10-05 17:00:10 -06:00
5d0626e50e
Merge pull request #665 from akohlmey/collected-small-fixes
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Collected small fixes
2017-10-05 16:58:49 -06:00
4b7ca0383a
Merge pull request #664 from timattox/kokkos_atom2bin
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Kokkos atom2bin
2017-10-05 16:58:16 -06:00
0ed987dc61
Merge pull request #663 from jdevemy/master
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Authorize hybrid/overlay for fix srp
2017-10-05 16:56:20 -06:00
55a3fdca80
Merge pull request #660 from junghans/latte_fix
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cmake: fix build with system latte
2017-10-05 16:55:22 -06:00
214c0cfb2b
add atom_modify map yes, also timers to create_atoms and replicate
2017-10-05 16:44:24 -06:00
e0efdd50fa
Switch to classic comm if ghost_velocity. The check_forward and check_reverse tests aren't necessary because the fix/pair/etc. comm is done in a separate routine.
2017-10-05 15:47:46 -06:00
44d2e8ff74
Add pre_reverse to verlet_kokkos and comment out timer
2017-10-05 15:28:35 -06:00
6bf2c60c07
Fix issues in Kokkos comm
2017-10-05 14:58:05 -06:00
eecd2fbaee
Remove hardcoded value in fix_qeq_reax
2017-10-05 11:23:31 -06:00
2b0bfcb10f
Fix memory leak in pair_reaxc_kokkos
2017-10-05 10:35:09 -06:00
3653f40120
Reduce unnecessary communication in fix_qeq_reax
2017-10-04 12:10:13 -06:00
bda0ee3aa1
Destroy unneeded fix in pair_reaxc_kokkos
2017-10-04 12:06:03 -06:00
957263431a
Ensure consistency with documentation
2017-10-04 09:38:43 +02:00
f12031f84d
add support for building rigid bodies from custom atom properties or atom style variables
2017-10-04 01:14:57 -04:00
c522b1b7a9
add call to fftw_cleanup() before exiting to avoid bogus leak reports when compiling with FFTW v3.x
2017-10-04 00:22:56 -04:00
a55adf4a68
Update to Kokkos r2.04.04 and add workaround for performance regression
2017-10-03 11:30:00 -06:00
2876baafd0
Use -restrict whenever Intel is used, no matter the package
2017-10-03 13:08:56 -04:00
ca032f21fb
Add Kokkos threaded reverse comm option
2017-10-03 10:14:24 -06:00
197f082784
cmake: Add -restrict for Intel compilers for some packages
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Some packages (USER-OMP, OPT, and USER-INTEL) require the -restrict
flag when using the Intel compiler.
2017-10-03 11:28:33 -04:00
1bb7af9ef9
integrate fix rhok into the LAMMPS source code management and documentation system
2017-10-03 10:45:08 -04:00
251f28049a
make fix rhok more similar to other LAMMPS sources
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- re-indent to 2 blanks
- white space cleanup
- use force->numeric() and force->inumeric() instead of atof() and atoi()
- include system headers before local LAMMPS headers
2017-10-03 10:10:38 -04:00
f07719e924
make fix rhok examples more consistent with LAMMPS conventions:
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- move example folder to examples/USER/misc/
- comment out writing of trajectory files
- reduce run length (for easier testing for regressions)
- record example outputs for 1 and 4 MPI processes
- rename readme.md to README.md for visibility
2017-10-03 10:08:38 -04:00
5f527091b8
Update readme.md
2017-10-03 12:02:01 +02:00
30aaa7e47b
Update readme.md
2017-10-03 12:00:43 +02:00
74dcf0bf9b
Update readme.md
2017-10-03 11:54:46 +02:00
e9b07a7a10
Update readme.md
2017-10-03 11:52:48 +02:00
fd8f5f8f9e
Update readme.md
2017-10-03 11:52:08 +02:00
5c59eb637b
Update readme.md
2017-10-03 11:49:57 +02:00
250ef9f837
Update readme.md
2017-10-03 11:46:08 +02:00
e44f370d49
Update readme.md
2017-10-03 11:44:52 +02:00
1e790fbafe
Update readme.md
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Now use the standard namings.
Corrected spelling errors.
2017-10-03 11:44:23 +02:00
35cc795972
Update in.setup
2017-10-03 11:17:43 +02:00
245bf74552
Rename setup.lmp to in.setup
2017-10-03 11:16:54 +02:00
7e8bbe8481
Rename pinning.lmp to in.pinning
2017-10-03 11:16:29 +02:00
e6d687faac
Rename crystal.lmp to in.crystal
2017-10-03 11:15:49 +02:00
8a2cf5ce8e
reformatting and use citeme class
2017-10-03 11:13:10 +02:00
8f79f5ddb9
add the LAMMPS copyright
2017-10-03 10:59:46 +02:00
40ae6f215b
add the usual LAMMPS copyright
2017-10-03 10:58:21 +02:00
4dcc49ebe2
Delete fix_rhok.cpp
2017-10-03 10:56:07 +02:00
fe14eeccac
Delete fix_rhok.h
2017-10-03 10:54:22 +02:00
9dc42fd4db
intel_simd.h is currently also needed by dihedral/charmm, not just sw.
2017-10-02 23:53:05 -07:00
5e89269631
Minor adjustments to intel makefiles and documentation based on the reversed
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preprocessor logic and default memory align. Removing knl_coprocessor makefile.
2017-10-02 23:41:14 -07:00
11eed234f0
include dump cfg/uef in commands toctree
2017-10-03 00:14:34 -04:00
af1fc45db0
added citation to doc
2017-10-03 00:04:52 -04:00
b34109af60
formatting changes
2017-10-02 23:43:31 -04:00
1dffb0cf82
reran npt_biaxial examples
2017-10-02 23:27:10 -04:00
588b2534c9
Minor fix for FixNHUef constructor
2017-10-02 23:26:21 -04:00
d2aa05cb36
update README in USER-INTEL for recent LRT logic reversal
2017-10-02 21:24:51 -04:00
