bcc5f49d0b
Rename fix python to fix python/invoke
2017-12-15 13:53:04 -05:00
950bfb84a9
Clean up after renaming back to fix python/move
2017-12-15 13:27:27 -05:00
4d725c3153
Revert "Rename fix python/move to move/python"
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This reverts commit 4d915dba08
2017-12-15 13:17:12 -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
193252275f
A few more tweaks to charge history in fix_qeq_reax_kokkos
2017-12-12 09:54:28 -07:00
5968850306
Fix broken charge history in fix_qeq_reax_kokkos
2017-12-12 09:20:09 -07:00
a5790ef68f
Rename to ScatterView
2017-12-11 08:38:54 -07:00
8e68015a6f
Merge branch 'reax_dup' of github.com:stanmoore1/lammps into reax_dup
2017-12-11 08:32:20 -07:00
95aec46b99
Merge remote-tracking branch 'origin/master' into reax_dup
2017-12-11 08:30:27 -07:00
1b07a4edee
Fix memory leak in pair python
2017-12-10 17:14:08 -05:00
16d6dfcab6
Bugfix for effective plastic strain rate calc
2017-12-08 11:40:44 +11:00
0edad83b25
Update atom_vec_smd.cpp
2017-12-08 11:29:12 +11:00
0b51e9b2ff
add documentation for fix move/python
2017-12-07 16:36:36 -05:00
29df5a536f
Merge branch 'master' of https://github.com/lammps/lammps into USER-DPD_es_RNG
2017-12-07 10:57:01 -07:00
c4e83be533
Fix compile error in pair_yukawa_kokkos
2017-12-07 08:42:17 -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
8a9a7f4e50
Fix issues
2017-12-06 14:06:35 -07:00
d2da1f5797
Template out atomics for full neighbor list
2017-12-06 09:41:29 -07:00
4d915dba08
Rename fix python/move to move/python
2017-12-05 23:42:57 -05:00
f64544a5fe
Move instantiation of MemoryKokkos class
2017-12-05 08:34:24 -07:00
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
f8891a4451
Rename fix python/integrate to python/move
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This is to avoid confusion to what LAMMPS considers to be an
integrator like Verlet and RESPA.
2017-12-02 01:04:46 -05:00
b9fd1156b2
Completed first version of fix python/integrate
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This includes an example of how to implement fix NVE in Python.
The library interface was extended to provide direct access to atom data using
numpy arrays. No data copies are made and numpy operations directly manipulate
memory of the native code.
To keep this numpy dependency optional, all functions are wrapped into the
lammps.numpy sub-object which is only loaded when accessed.
2017-12-02 00:39:15 -05:00
bbfe16782b
Adjust .gitignore
2017-12-02 00:37:14 -05:00
1931d2088a
Started FixPythonIntegrate
2017-12-02 00:37:14 -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
9f08cec07a
Merge branch 'improve_reax' of ssh://github.com/stanmoore1/lammps into reax_dup
2017-11-30 09:48:15 -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
