46217db8a5
make python functions examples more complete by adding exception handling and initializing variables
2018-01-06 12:56:42 -05:00
6070182f06
correctly account for individually added bonds, angles, and dihedrals
2018-01-06 11:03:48 -05:00
6c058fb56c
avoid division by zero in ewald for empty and uncharged systems. require kspace_modify gewald
2018-01-05 20:14:25 -05:00
91993b236d
avoid division by zero in PPPM for empty and uncharged systems. require kspace_modify gewald
2018-01-05 19:52:51 -05:00
5ecc3ce366
avoid division by zero when trying to run PPPM on a system without atoms
2018-01-04 20:44:40 -05:00
75f1a4f3f0
use filelink.o consistently, since filelink does not work with some compilers, e.g. nvcc
2018-01-04 20:43:53 -05:00
ffc74fca6c
Merge branch 'fix_property_atom_doc_update' of https://github.com/Pakketeretet2/lammps into collected-bugfixes-and-updates
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this closes PR #755
2018-01-04 19:46:31 -05:00
2896df2140
avoid that occasional neighbor lists requested from commands linger around for too long and thus cause segementation faults
2018-01-04 17:16:31 -05:00
c333401e72
Use bold font instead of underscores for emphasis.
2017-12-25 13:27:14 +01:00
a9e9a2046b
Fixes/clarifies the fix_property_atom docs.
2017-12-25 13:03:18 +01:00
d4f45f4f85
correct set command example in fix property/atom
2017-12-24 17:45:58 -05:00
18acc6ae47
remove some dead code
2017-12-19 15:01:11 -05:00
56e633a2cf
error out on trying to compile USER-INTEL with -DLAMMPS_BIGBIG
2017-12-19 14:54:35 -05:00
10fa54b2fd
correct error messages. the atom style is called "smd" not "tlsph"
2017-12-13 18:44:31 -05:00
8a36cdc6bc
correct velocity output for write_data of atom style smd
2017-12-13 18:42:24 -05:00
e5cd068cd5
Merge branch 'patch-3' of https://github.com/abbatux/lammps into collected-bugfixes-and-updates
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This closes #745
2017-12-13 17:41:00 -05:00
cec22dda92
change pair style airebo/intel to compile with -DLAMMPS_BIGBIG
2017-12-13 16:20:49 -05:00
9a71efc5d5
fix neb bugfix from Emile Maras
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NEB was not working fine when using multiple proc
per replica and the keywords last/efirst or last/efirst/middle
I have corrected this in the enclosed fix_neb.cpp
I also slightly modified the nudging for this free end so that
it would be applied only when the target energy is larger than
the energy. Anyway if the target energy is lower than the energy,
the replica should relax toward the target energy without adding
any nudging.
I also modified the documentation according to this change.
2017-12-13 15:19:46 -05:00
2f857c6eda
correct fix neigh/history/omp to properly support -DLAMMPS_BIGBIG compilation
2017-12-13 15:12:14 -05:00
0edad83b25
Update atom_vec_smd.cpp
2017-12-08 11:29:12 +11:00
d029cb9002
Merge pull request #743 from stanmoore1/kk_yukawa_fix
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Fix compile error in pair_yukawa_kokkos
2017-12-07 10:31:04 -07:00
3e99d1a83a
Add pair yukawa/kk to Section_commands
2017-12-07 09:06:33 -07:00
c4e83be533
Fix compile error in pair_yukawa_kokkos
2017-12-07 08:42:17 -07:00
d7e5d60f90
Merge pull request #738 from rbberger/pylammps_thermo_style_fix
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PyLammps bugfix to support custom thermo output with vector element addressing
2017-12-07 08:25:01 -07:00
5179efd2bb
Merge pull request #741 from stanmoore1/kk_compile
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Reduce Kokkos compile dependencies
2017-12-07 08:24:22 -07:00
abb2fe5be7
Merge pull request #740 from stanmoore1/improve_reax
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Improve ReaxFF
2017-12-07 08:23:47 -07:00
bae45e2493
Merge pull request #737 from akohlmey/collected-bugfixes
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Collected bugfixes and small updates for next patch
2017-12-07 08:23:06 -07:00
73d509f339
Merge pull request #735 from jaapkroe/extep
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Add ExTeP pair style
2017-12-07 08:22:34 -07:00
fa0c28b717
Merge pull request #731 from Pakketeretet2/pair-yukawa-kk
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Added a KOKKOS-enabled Yukawa pair style.
2017-12-07 08:21:20 -07:00
bc3a84b480
Merge pull request #727 from lammps/fix-gcmc-examples
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new example scripts for fix gcmc
2017-12-07 08:19:56 -07:00
f64544a5fe
Move instantiation of MemoryKokkos class
2017-12-05 08:34:24 -07:00
fc742eb2ef
Remove outdated elastic constants
2017-12-05 16:23:20 +01:00
1baecc689e
Merge pull request #3 from stanmoore1/kk_yukawa
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Add pair_yukawa_kokkos to Install.sh and minor cleanup.
These changes look fine. Sorry for the tabs, I must have forgotten about those.
2017-12-04 14:16:53 -05:00
d916416cc5
Add pair_yukawa_kokkos to Install.sh and minor cleanup
2017-12-04 12:02:32 -07:00
2813923f15
Add multiple inheritance to pair_multi_lucy_rx_kokkos
2017-12-04 10:43:41 -07:00
4a3a6b4455
no need to include library.o in the LAMMPS executable
2017-12-03 19:37:42 -05:00
5d9a6c1fe2
Add checks to Kokkos Install.sh so that files aren't unnecessarily recompiled
2017-12-01 16:06:50 -07:00
e7f97728c3
disable disruptive debug output
2017-12-01 17:14:11 -05:00
58ed92d905
one more file that doesn't require to include accelerator_kokkos.h
2017-12-01 16:45:22 -05:00
14aa036f36
add missing header files to USER-INTEL package
2017-12-01 15:53:02 -05:00
42e03da70c
Remove redundant #include in input.cpp
2017-12-01 13:16:35 -07:00
5d2e097b27
Need dynamic cast for multiple inheritance
2017-12-01 12:53:40 -07:00
da51a8a0bb
Add missing header files to GPU package
2017-12-01 12:13:14 -07:00
80dffb27e2
Add missing header files
2017-12-01 11:33:42 -07:00
5b33f153f4
Add newline to memory_kokkos.h
2017-12-01 10:33:47 -07:00
31eb12920c
Use multiple inheritance to remove accelerator_kokkos.h out of region.h and kspace.h
2017-12-01 10:18:22 -07:00
31f2ca1e4c
Use multiple inheritance to remove accelerator_kokkos.h out of pair.h
2017-12-01 09:51:40 -07:00
15a3364c2c
Make memory_kokkos its own class
2017-12-01 09:13:31 -07:00
c3aa705d04
Improve performance of pair_reaxc, this change is safe because the non-bonded i-loop doesn't include ghost atoms; this optimization is already included in the USER-OMP version
2017-11-30 09:22:32 -07:00
8c2d38c7e9
Remove non-existent function in reaxc_forces_omp
2017-11-30 09:13:03 -07:00
