9f058f19bc
Deallocate duplicated memory
2018-08-10 12:49:02 -06:00
12ecc45b6a
Add data duplication to pair_snap_kokkos
2018-08-10 12:30:58 -06:00
ebc0abbb8d
Add data duplication to pair_eam_kokkos variants
2018-08-10 12:30:37 -06:00
faa21a0591
Add data duplication to pair_sw_kokkos
2018-08-10 12:30:17 -06:00
d9fb37e25e
Add data duplication to pair_tersoff_kokkos and variants
2018-08-10 12:30:03 -06:00
120fdbb9fc
Add data duplication to pair_eam_kokkos
2018-08-10 10:53:22 -06:00
b0183de7ca
Merge branch 'master' into reax_dup
2018-08-09 17:11:26 -06:00
aca9416c7f
Merge branch 'master' into doc-reorg-start and resolve merge conflicts with master
...
Conflicts:
doc/src/Speed_kokkos.txt
doc/src/package.txt
2018-08-09 20:18:12 +02:00
6663fbeb11
Merge pull request #928 from akohlmey/fix-rcb-balance-issue
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Fix rcb balance issue
2018-08-09 10:24:38 -06:00
9dde50a4f2
Merge pull request #1042 from akohlmey/kokkos-vs-gpu-direct
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Kokkos vs gpu direct
2018-08-09 09:25:24 -06:00
a97ad15d22
update .gitignore
2018-08-09 17:13:06 +02:00
d5594350c4
change zero-size shrink box to original box
2018-08-09 08:50:11 -06:00
9521814441
rename Kokkos::gpu_direct to Kokkos::gpu_direct_flag
...
This is for consistency with other parts of LAMMPS where
such variables have "flag" in their name. Also reduces
confusion with have_gpu_direct() function.
When we can safely detect, that GPU-direct is not available,
change the default setting of Kokkos::gpu_direct_flag from 1 to 0
2018-08-09 04:52:58 -04:00
dd9fed11dc
use '-pk kokkos gpu/direct on/off' consistently in comments and docs
2018-08-09 04:16:22 -04:00
01b8134746
Small tweak to GPU direct not available warning
2018-08-09 09:35:11 +02:00
32658c20d4
Fix typo in gridcomm_kokkos
2018-08-08 17:07:12 -06:00
1c550d8f39
Change defaults for GPU-direct to use comm host
2018-08-08 16:46:36 -06:00
d8aa6d534b
Remove hardcoded GPU-direct in KOKKOS package
2018-08-08 16:09:41 -06:00
fc93a79fdd
updated to support ScaFaCoS 1.0.1
2018-08-08 14:05:28 -06:00
64cd37b6ed
Merge branch 'master' of https://www.github.com/lammps/lammps into port-enforce2d-kokkos
2018-08-08 11:56:28 -04:00
76ad2b35a9
Merge remote-tracking branch 'origin/master' into ScaFaCoS
2018-08-08 09:53:32 -06:00
74633ce28f
fixed merge conflict
2018-08-08 09:53:27 -06:00
9202896e75
bug fix for compute cluster/atom when computing values used to update a dynamic group
2018-08-08 09:31:16 -06:00
a3fad229ab
Merge pull request #1040 from lammps/natom
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enable more correct natoms computation when atoms are lost
2018-08-08 08:41:15 -06:00
fac5e29f48
Merge pull request #994 from danicholson/user-uef-image-flags
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USER-UEF support for image flags
2018-08-08 08:40:56 -06:00
5d87e0c651
add wrapper for MPI implementation specific GPU-direct detection
...
this adds a local wrapper function have_gpu_direct(), that informs about
the support for GPU-direct, if possible and add a warning message in case
it cannot be detected or is not available and using more than 1 MPI rank.
2018-08-08 13:57:41 +02:00
3d537850fd
make communication settings consistent, in case the package command is used multiple times.
2018-08-08 10:20:24 +02:00
b6c458192c
reword misleading message about GPU usage
2018-08-08 10:19:48 +02:00
d27215b7e1
enable more correct natoms computation when atoms are lost
2018-08-07 15:05:07 -06:00
eb86ec3eea
added support for p3m, added check for compatible tolerance / method combinations (should they not be caught by ScaFaCoS itself)
2018-08-07 15:03:48 -06:00
bf2a942f36
Merge branch 'master' into reax_dup
2018-08-07 13:18:45 -06:00
ba693a74be
Add contribute method to pair_table_kokkos
2018-08-07 12:27:32 -06:00
0a27b7065b
bug fixes: ScaFaCoS returns virial as 9-value array, requires copies to Lammps 6-value array; fixed error in compuation of per-atom energy calculation
2018-08-06 16:01:39 -06:00
4d75d2d611
more changes to ATM source and doc file
2018-08-06 20:49:05 +01:00
c1dffe40dc
Merge branch 'master' of https://www.github.com/lammps/lammps into port-enforce2d-kokkos
2018-08-06 10:25:22 -04:00
446a8da8e7
Commit before merge.
2018-08-06 10:25:12 -04:00
94bf221258
implemented checks for unsupported solvers
2018-08-03 11:31:50 -06:00
5789ef9128
bug-fix for slope() function in variable
2018-08-03 10:08:02 -06:00
463e34cef5
Merge remote-tracking branch 'origin/master' into HEAD
2018-08-03 08:13:12 -06:00
cdd85b0749
Merge branch 'reax_dup' of ssh://github.com/stanmoore1/lammps into reax_dup
2018-08-03 07:37:49 -06:00
3e962c9729
Update from master
2018-08-03 07:37:18 -06:00
b2d1332d46
change proc count to color for MPI_Comm_split
2018-08-02 14:47:20 -06:00
efaebe0eb0
READMEs for USER-SCAFACOS completed
2018-08-02 13:44:12 -06:00
1b0a8fdc9b
Merge pull request #942 from tootea/nhfixes
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Fix discrepancies between fix_nh and papers
2018-08-02 11:16:54 -06:00
fb03924e83
patch 2Aug18
2018-08-02 11:12:57 -06:00
5412204ff7
Merge branch 'master' into granular-kokkos
2018-08-02 10:11:50 +02:00
d598e7c60e
rename preprocessor guard to prevent multiple inclusion to be consistent with file name
2018-08-01 15:54:46 +02:00
77e5445bfe
Need to purge old pair_cdeam.* files
2018-07-31 14:16:54 -04:00
eb967a8a6c
Merge pull request #1027 from akohlmey/move-cdeam
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Move pair style eam/cd from USER-MISC to MANYBODY
2018-07-31 10:39:18 -06:00
ae04fd0bea
fixed error: if no particles are on a process, the arrays for efield and epot were not allocated, leading to segfaults; shifted the parameter output to after the tuning step, so if the values are changed, the changed values are displayed
2018-07-31 09:48:59 -06:00
