db1ed32a51
Fix minor issues in pair_snap_kokkos
2018-01-11 09:39:53 -07:00
d7d087ae67
Fix issue with peratom energy/virial in pair_snap_kokkos
2018-01-10 10:20:40 -07:00
92e2df74c1
Fix bug in Kokkos peratom energy/virial with newton on
2018-01-10 10:20:12 -07:00
2047ae76e3
Move compute_bi outside of j-loop
2018-01-09 17:05:57 -07:00
4adbb882b3
Temper SNAP output
2018-01-09 17:05:34 -07:00
275c08453f
Add Kokkos versions of pair_style snap and zbl
2018-01-09 17:03:49 -07:00
1bd9e175e9
Merge pull request #749 from akohlmey/collected-bugfixes-and-updates
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Collected bugfixes and updates for the next patch release
2018-01-08 09:20:18 -07:00
85ff0c1e46
Merge pull request #750 from stanmoore1/kk_fences
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Add Kokkos thread fences to comm pack/unpack routines
2018-01-08 09:16:16 -07:00
09bed0c09a
Merge pull request #747 from stanmoore1/kk_reax_hist
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Fix broken charge history in fix qeq/reax/kk
2018-01-08 09:15:21 -07:00
8888b05b18
Merge pull request #742 from rbberger/fix_python_move
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Fix python/move
2018-01-08 09:14:36 -07:00
3bb8294f31
Merge pull request #718 from timattox/USER-DPD_es_RNG
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USER-DPD: External State RNG
2018-01-08 09:13:11 -07:00
09ca7b32fc
Revert "no need to include library.o in the LAMMPS executable"
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This reverts commit 4a3a6b4455
2018-01-06 19:47:33 +01:00
3af389e6cf
Revert "no need to include library.o in the LAMMPS executable"
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This reverts commit 4a3a6b4455
2018-01-06 12:58:17 -05:00
d6d7dde653
Add error output if python evaluation failed
2018-01-06 18:54:55 +01:00
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
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
7d07baa8ad
Better load balance fix_qeq_reax_kokkos for half neigh list
2017-12-21 11:07:51 -07:00
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
46fe0a968b
Fix compiler warnings in atom_vec_hybrid_kokkos
2017-12-18 14:09:39 -07:00
00a9672524
Fix issue in fix_qeq_reax_kokkos, can't call child function from base constructor
2017-12-18 13:58:37 -07:00
da83feb8ca
Merge branch 'master' into kk_update
2017-12-15 16:36:21 -07:00
a7bc3ed391
Add missing fences in comm_kokkos
2017-12-15 13:30:17 -07:00
68cf6941e1
Add Kokkos thread fences to pack/unpack routines
2017-12-15 13:01:38 -07:00
2a131d1416
Merge remote-tracking branch 'upstream/master' into fix_python_move
2017-12-15 13:56:54 -05:00
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
1b07a4edee
Fix memory leak in pair python
2017-12-10 17:14:08 -05:00
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
