ae2d43031b
added pressure output, to compare results with global virial (with internal PPPM)
2018-07-23 16:25:02 -06:00
1b7af5d93b
added the computation of the global virial by ScaFaCoS
2018-07-23 16:24:16 -06:00
a90e019ec7
updated ScaFaCoS examples, added open-boundary Hammersley distributed sphere and charged cloud near a charged wall examples
2018-07-23 16:13:15 -06:00
ef3fd1374a
added kspace_style for internal fmm tuning (for inhomogenous systems) and fixed the call to fcs_set_tolerance
2018-07-23 16:11:18 -06:00
2f55981224
new MESSAGE package for client/server/coupling
2018-07-23 15:58:33 -06:00
923ae041dc
(temporary) workaround for memory leaks with OpenCL and MPI for upcoming stable release
2018-07-23 15:52:42 -04:00
2ac3953e17
update src/Purge.list to cleanly remove obsolete files
2018-07-23 12:37:05 -04:00
35ffa0a214
update MD5SUM entry in CMake build system
2018-07-23 12:36:29 -04:00
40dcfa44c9
new checksum for LATTE download
2018-07-23 08:35:40 -06:00
6ab93b52bc
Merge remote-tracking branch 'lammps/master' into kim-v2-update
2018-07-23 09:30:43 -05:00
644888d03c
Fixed bugs with time_q and time_quat not calling start() and stop() when _charge and/or _rot in Atom are true for OpenCL builds
2018-07-22 15:12:45 -05:00
b612c7ee75
Fixed a copy-paste bug in lal_neighbor.cpp for neigh no
2018-07-22 13:15:01 -05:00
d71e037c23
Renamed dev_acc to dev_ilist for better description and updated the 3-body styles accordingly; also fixed bugs with accessing dev_packed from the three_end kernel of tersoff/mod and tersoff/zbl gpu styles for OpenCL builds
2018-07-22 11:27:14 -05:00
94da4be922
Fixed bugs for tersoff gpu styles for OpenCL builds
2018-07-21 13:50:10 -05:00
01c27194d4
Fixes for lal_neighbor.cpp for get_host() and for time_kernel
2018-07-21 00:18:30 -05:00
223de57401
Added set_platform_accelerator() for nvd_device.h for OpenCL compatibility
2018-07-21 00:14:31 -05:00
5c21d2aff9
Merge pull request #962 from ndtrung81/body-dem
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Discrete element models for the BODY package
2018-07-20 14:37:41 -06:00
884e72a4ba
Merge pull request #1008 from akohlmey/support-platform-select
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OpenCL related fixes and improvements to the GPU package
2018-07-20 14:32:49 -06:00
2732b8b647
Merge pull request #1007 from rbberger/fix_memleak_in_gpu_package
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Fixes a memory leak when using OpenCL
2018-07-20 14:27:16 -06:00
de8176b4fc
various minor OpenCL related fixes and improvements to the GPU package
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- document previously undocumented OpenCL tune settings
- implement OpenCL platform selection through prefixing the device type with the platform id separated by a colon
- allow passing custom tune parameters though postfixing the device type with the 13 tuneable parameters separated by commas
- remove an extra clear() that would delete device properties structs an cause LAMMPS to output garbage strings
2018-07-20 14:41:54 -04:00
0e0afdeb51
fixed typo and removed comment
2018-07-20 10:41:19 -06:00
5c934cdb6f
fixed examples to work with charged molecular restriction and new kspace call format
2018-07-20 10:40:29 -06:00
407708dcd2
reverted change to kspace call and using domain->boxlo for origin for now
2018-07-20 10:38:18 -06:00
fba165d6b2
changed the files according to remarks by Steve (compare to previous commit)
2018-07-19 11:46:56 -06:00
591e782415
Optimizing PairGranHookeHistoryKokkos to be less divergent.
2018-07-19 17:08:44 +01:00
36081f9ffd
Merge pull request #1005 from timattox/USER-DPD_alpha
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USER-DPD: propagate a minor performance bugfix throughout the DPDE code
2018-07-19 09:07:21 -06:00
c0a7cabcba
Added GPLv2 exception to link to kim-api in pair_kim.*
2018-07-18 22:15:23 -05:00
2eb8d779e8
Fixes a memory leak when using OpenCL
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The GPU package uses OpenCL events for measuring time. These have to be
released to free up memory. I removed the clReleaseEvent() calls in the
clear() method because in some cases they don't exist yet and I couldn't
find a way to check for a valid event (clRetainEvent didn't work). This
at least fixes the massive leak during simulations.
See issue #1006
2018-07-18 18:54:57 -04:00
a62b65096b
more error checks for Scafacos usage
2018-07-18 15:48:17 -06:00
b0c9fde1dd
more changes from Steve
2018-07-18 15:32:03 -06:00
1a959a5683
must add USER-SCAFACOS to PACKLIB variable in Makefile
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We need "make no-lib" to be correct for automated testing to work, since only known packages with libraries can be successfully compiled through jenkins and other tools. Those scripts usually do "make yes-all no-lib" and then "make yes-XXX" for selected packages where it is known how to build the required libs.
2018-07-18 13:26:45 -04:00
7d4de932b6
reinstate reference to fix wall/ees in lammps.book
2018-07-18 13:13:57 -04:00
eebd075a15
added scaling for different units (lj, metal, ...) and storage of atom-wise potentials (eatom / eatom_flag)
2018-07-18 11:05:54 -06:00
dfd40c1b70
more doc tweaks
2018-07-18 10:48:29 -06:00
f9c7fa973b
USER-DPD: propagate a minor performance bugfix throughout the DPDE code
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The fix_shardlow_kokkos.cpp code had already factored out a redundant
sqrt() calculation in the innermost loop of ssa_update_dpde(). This
changeset propagates an equivilent optimization to:
fix_shardlow.cpp
pair_dpd_fdt_energy.cpp
pair_dpd_fdt_energy_kokkos.cpp
The alpha_ij variable was really just an [itype][jtype] lookup parameter,
replacing a sqrt() and two multiplies per interacting particle pair
by a cached memory read. Even if there isn't much time savings, the
code is now consistent across the various versions.
2018-07-18 10:50:22 -05:00
843b96e8dd
more changes to new polygon/hedron docs and command names
2018-07-18 08:49:42 -06:00
de69e24551
Added replies to Steve's questions
2018-07-17 11:05:32 -05:00
d23788831c
Updated to the doc pages of body rounded/polygon and rounded/polyhedra and the pair style:
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+ added examples for special cases with disks and rods for 2d, and spheres and rods for 3d,
+ corrected the definition of the cutoff distance in pair style command
2018-07-17 10:54:05 -05:00
54e33bd72b
Merge branch 'master' of https://github.com/sergeylishchuk/lammps
2018-07-17 14:00:38 +01:00
dbd0d2180e
Merge https://github.com/lammps/lammps
2018-07-17 11:22:41 +01:00
203f82ed47
Merge pull request #20 from lammps/master
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rebase
2018-07-16 21:47:04 -05:00
62c8ba7824
pair_kim : private to protected and add virtual to all routines
2018-07-16 21:21:28 -05:00
e37e9cfa2f
Add virtual set_contributing() to pair_kim
2018-07-16 19:46:00 -05:00
fa73fab5df
patch 16Jul18
2018-07-16 18:12:15 -06:00
a3b6f38a42
Merge pull request #1003 from akohlmey/restart_extra_flags
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include support for 'extra/XXX/per/atom' info in restart files
2018-07-16 15:07:43 -06:00
5abbea3606
doc file changes/Qs added for body DEM particles
2018-07-16 14:52:18 -06:00
783839e985
add support for restarting extra/XXX/per/atom settings in binary restarts
2018-07-16 15:21:52 -04:00
cfa6e8717d
Updated doc pages for pair body rounded/polygon and rounded/polyhedron with equations
2018-07-16 12:45:23 -05:00
d4385ade15
more changes to ATM source and doc file
2018-07-16 11:22:22 -06:00
27dc7f3205
Added a tex file for the equations of pair rounded/polygon and rounded/polyhedron
2018-07-16 11:44:45 -05:00
