4ee8cd8bf5
fix broken Lepton library compilation for traditional make build system
2023-01-20 12:13:31 -05:00
936ef7f92a
Backport more Kokkos changes
2023-01-20 07:40:52 -07:00
13d4344999
Merge branch 'develop' of github.com:lammps/lammps into kk_occupancy
2023-01-20 07:32:46 -07:00
819ab9f2ff
portability improvements for Solaris/OpenIndiana
2023-01-19 17:36:02 -05:00
8eb722a32a
Enforced synchronous host-device transfers for cgrid_brick and fdip arrays
2023-01-19 13:22:27 -06:00
03ab42fd52
correct calling sequence for matching argument types
2023-01-19 08:57:24 -05:00
4244d2e6cd
silence compiler warnings about unused parameters and variables
2023-01-19 08:56:54 -05:00
eddd3d6f25
Fixed a bug with extra being nullptr when _host_view is true: always allocate extra
...
(Note that BaseAmoeba has its own cast_extra_data() that doesn't know if extra is allocated properly, it is the case when _host_view is false for dedicated GPUs for example)
2023-01-18 20:04:45 -06:00
f86375c992
Attempted to ensure that extra gets allocated in the exactly same way as other added fields (charge, quat and vel)
2023-01-17 09:47:09 -06:00
71931d1d44
Cleaned up, and added missing zero timers for extra fields transfers
2023-01-17 09:39:03 -06:00
973b46a907
Attempted to resolve the memory access runtime errors when acquiring single and mixed precision arrays from the GPU lib
2023-01-16 10:12:42 -06:00
9dc0369cee
Attempted to resolve the address space change issue when casting for OpenCL 2.0 (ref: https://www.intel.com/content/www/us/en/developer/articles/technical/the-generic-address-space-in-opencl-20.html#06_address_space_casting )
2023-01-15 23:28:48 -06:00
c9ae41246d
Ran the four make commands in the src folder: make fix-whitespace; make fix-homepage; make fix-errordocs; make fix-permissions
2023-01-15 16:05:36 -06:00
212da7f109
Merge branch 'develop' into amoeba-gpu
2023-01-14 18:36:26 -06:00
fbbe66c8bd
Merge branch 'develop' into lepton-package
2023-01-06 17:53:23 -05:00
3f496905d6
Merge branch 'develop' into lepton-package
2023-01-06 00:44:28 -05:00
01d9033e2d
Merge branch 'develop' into collected-small-changes
2023-01-05 23:36:45 -05:00
3bf527d070
Merge pull request #3579 from akohlmey/linalg-in-cpp
...
Convert linalg library from Fortran to C++
2023-01-05 21:16:06 -05:00
821b34de78
Merge pull request #3585 from yury-lysogorskiy/feature/pace-extrapolation-kokkos
...
Feature/pace extrapolation kokkos
2023-01-05 19:15:49 -05:00
8644a6601d
Merge branch 'develop' of https://github.com/lammps/lammps into kk_occupancy
2023-01-04 19:59:32 +00:00
5cbe303af4
Merge branch 'develop' into collected-small-changes
2023-01-04 07:28:03 -05:00
aee3ba7c6b
Backport kokkos/kokkos@f64e5a6
2023-01-03 12:32:30 -07:00
d9abc3fcc0
update CUDA Toolkit / GPU compatibility lists and GPU package compilation settings
2023-01-03 11:56:44 -05:00
e033cebcdd
update lammps-user-pace version and checksum
2023-01-03 14:30:04 +01:00
396d577f40
port DPD exclusions corrections to GPU package
2023-01-02 12:04:10 -05:00
57790ef35f
remove fortran sources and update README with pointer to the conversion package
2022-12-31 16:59:25 -05:00
49eb9ca5fd
revert to using the unions. looks nicer and passes the tests.
2022-12-29 19:10:15 -05:00
6e60131f14
Windows portability changes
2022-12-28 20:53:53 -05:00
dba3eb0cf7
make AWPMD compatible with MSVC and c++-linalg on Windows
2022-12-28 17:39:38 -05:00
57713cf9a3
remove redundant comments from generated C++ files. clean up with clang-format.
2022-12-28 16:44:38 -05:00
f157ba2389
add some f2c runtime functions, remove exception, avoid name conflict with libgfortran
2022-12-28 16:00:38 -05:00
1e8b2ad5a0
whitespace fixes
2022-12-28 13:48:43 -05:00
a894cbfbb7
update linalg README
2022-12-28 13:48:43 -05:00
119fae3b8c
remove unused code
2022-12-28 13:48:43 -05:00
52fb2e8156
don't need to link to Fortran runtime with linalg anymore
2022-12-28 13:48:36 -05:00
c5a87f75d6
convert linalg library from Fortran to C++
2022-12-28 13:18:38 -05:00
7cceabe5bd
ILAENV function does not use IPARAM2STAGE anymore
2022-12-28 12:17:49 -05:00
6f0216af75
ILAENV function does not use IPARAM2STAGE anymore
2022-12-28 12:17:19 -05:00
67156420d4
avoid out-of-range read
2022-12-28 00:19:59 -05:00
50a370c4a5
use memcpy instead of union to avoid pointer aliasing
2022-12-27 21:39:35 -05:00
9f15ad4795
simplify by using a custom constructor
2022-12-27 18:26:29 -05:00
246b25e2ed
silence compiler warning
2022-12-27 17:43:39 -05:00
c63f1647fb
work around pointer aliasing issue with JIT enabled
2022-12-27 17:43:31 -05:00
efc2e96a9e
explicitly share Lepton settings between lepton and colvars folders
2022-12-27 17:42:59 -05:00
2a3d1a1ba5
import JIT settings to colvars library makefile
2022-12-27 15:16:58 -05:00
4f4f7be9c8
must provide list of object for colvars lib
2022-12-27 14:04:54 -05:00
c68f754923
remove access to non-existing option
2022-12-27 13:59:56 -05:00
faa2a9ffeb
remove Lepton source from lib/colvars folder
2022-12-27 13:59:34 -05:00
7e984bfa2c
update traditional make build support for shaking Lepton between LEPTON and COLVARS
2022-12-27 11:16:09 -05:00
989ec1b859
remove lmp/LMP_ prefix from Lepton namespace and files to share it with colvars
2022-12-27 10:57:43 -05:00
