792b182cb0
whitespace cleanup
2018-07-10 09:46:08 -04:00
ade9b7bfc3
Commit2 JT 070918
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- modified the citeme reference (replaced by the JCP one)
- same modification in doc and src/SPIN
2018-07-10 09:44:14 -04:00
55980294f1
Fix issues in atom_vec_sphere_kokkos
2018-07-09 18:47:17 -06:00
13338bf8cb
small changes to Trung body files
2018-07-09 16:15:15 -06:00
3a824b3a4b
mods to Sergey's files
2018-07-09 14:16:46 -06:00
dd38318f5f
adjustments to indention and line lengths (<=80 now)
2018-07-09 14:12:06 -06:00
4c4d8372e4
removed C++ std::cout I/O and replaced it with printf
2018-07-09 14:01:06 -06:00
dbfea0e617
update folder structure to comply to LAMMPS contribution rules
2018-07-09 13:53:31 -06:00
f698e37bf2
merged latest version of CMakeLists.txt with custom one (adding USER-SCAFACOS)
2018-07-09 13:41:35 -06:00
b259de95d2
fix for ScaFaCoS library
2018-07-09 13:00:52 -06:00
c84ae38e34
Fixed installation scripts for PLUMED
2018-07-09 17:27:41 +01:00
43cdca80f2
Fixed passing of charges
2018-07-09 15:06:10 +01:00
0c1dcfb617
Favor copymode instead of cleanup_copy
2018-07-06 17:06:37 -06:00
ee98daeba5
Fix bug in atom_vec_sphere_kokkos
2018-07-06 16:47:55 -06:00
2cd95d1a99
Fix misnamed variable in comm_kokkos
2018-07-06 15:47:14 -06:00
13d562e969
Removed wrong which variable
2018-07-06 12:06:09 -06:00
228caa3fab
Remove randomread from radius to prevent Kokkos runtime error when radius isn't defined
2018-07-06 11:59:25 -06:00
64fb7674b1
Fix compile warning in fix_freeze_kokkos
2018-07-06 11:58:42 -06:00
cce0755ee9
Fix memory free issue in fix_neigh_history_kokkos
2018-07-06 10:08:21 -06:00
67ed11a960
Allow Kokkos version of fix gravity in fix pour, including kk/device and kk/host suffixes
2018-07-06 09:52:41 -06:00
db75232957
Removed debug print and comment.
2018-07-06 11:31:48 -04:00
acb0436057
Allow Kokkos version of fix gravity in fix pour
2018-07-06 09:31:48 -06:00
2f3343b7ed
Fixing dependencies with GRANULAR.
2018-07-06 05:24:26 -04:00
13efc1b76d
Attempt to fix compilation issue with kokkos_omp.
2018-07-05 18:32:19 -04:00
24405217d0
Updated Install.sh in KOKKOS.
2018-07-05 11:20:27 -04:00
dc93d4ceea
Added virial computation to PairGranHookeHistoryKokkos.
2018-07-05 06:03:27 -04:00
7260bb58e1
Added Axilrod-Teller manybody potential
2018-07-04 11:03:30 +01:00
a6df61a637
Making ComputeTempKokkos compatible with rmass in device memory.
2018-07-03 12:05:21 -04:00
f394ed94f3
dump vtk also works with VTK version 8.
2018-07-03 11:33:55 -04:00
11a5ed0e03
Porting fix freeze to Kokkos.
2018-07-03 11:29:13 -04:00
a365246e3a
Porting fix gravity to Kokkos.
2018-07-03 11:21:54 -04:00
8ebe38474d
Porting fix nve/sphere to Kokkos.
2018-07-03 11:13:27 -04:00
0a5b027bac
Porting pair gran/hooke/history to Kokkos.
2018-07-03 11:10:27 -04:00
b299bfa821
Started adding tests on PLUMED interface
2018-07-02 13:58:38 +01:00
2c5f2a6683
Added running example of PLUMED + LAMMPS
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Not sure if this has been done correctly. I add both the input and the output
2018-07-02 10:22:23 +01:00
a52ddf8759
patch 29Jun18
2018-06-30 08:03:24 -06:00
bf9646cbbe
fix glitch in ABIVERSION in fix latte
2018-06-29 15:08:19 -06:00
a8b7153f4e
Fixes issue #975
2018-06-29 16:03:38 -04:00
6900f9edf9
Merge branch 'master' into collected-small-changes
2018-06-29 14:59:02 -04:00
11a8d4e1c3
Merge pull request #978 from lammps/new-makefiles
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new ARM makefiles, also some doc tweaks
2018-06-29 12:53:58 -06:00
0e047f2786
Merge branch 'collected-small-changes' of github.com:akohlmey/lammps into collected-small-changes
2018-06-29 12:05:28 -04:00
e08ccd0a7c
Forgot to include change in fix_enforce2d to access fixlist in kokkos port.
2018-06-29 11:58:27 -04:00
f5642ac292
Removed reference to local version of PLUMED from interface
2018-06-29 16:28:53 +01:00
ec99b0957c
new ARM makefiles, also some doc tweaks
2018-06-29 08:06:51 -06:00
ef0f9c0451
First attempt at permanent PLUMED interface
2018-06-29 12:26:19 +01:00
75a3968039
multiple small tweaks to compute entropy/atom
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- improve error detection and messages
- avoid sigma/cutoff to be zero (and thus division by zero)
- move new/delete of temporary storage outside of loop
2018-06-29 06:48:11 -04:00
a3a2981cd2
remove unused class member
2018-06-29 01:22:35 -04:00
4f9c0456e6
eliminate variable length arrays from compute entropy/atom
2018-06-29 01:22:26 -04:00
9f1aabea50
Merge branch 'cmake-fix-check-for-installed' of https://github.com/akohlmey/lammps into collected-cmake-changes
2018-06-29 00:13:23 -04:00
b3bc5fd823
Merge branch 'record-compile-flags' of https://github.com/akohlmey/lammps into collected-cmake-changes
2018-06-29 00:09:51 -04:00
