0d2db984eb
Merge branch 'develop' into benmenadue/develop
2022-09-06 19:25:21 -04:00
a0af9627e5
Fixed memory bugs with device array allocations
2022-09-06 16:19:17 -05:00
294a1c2168
Use primary context in CUDA GPU code.
...
Since LAMMPS uses the low-level driver API of CUDA, it needs to ensure
that it is in the correct context when invoking such functions. At the
moment it creates and switches to its own context inside `UCL_Device::set`
but then assumes that the driver is still in that context for subsequent
calls into CUDA; if another part of the program uses a different context
(such as the CUDA runtime using the "primary" context) this will cause
failures inside LAMMPS.
This patch changes the context creation to instead use the primary
context for the requested device. While it's not perfect, in that it
still doesn't ensure that it's in the correct context before making
driver API calls, it at least allows it to work with libraries that use
the runtime API.
2022-09-06 09:28:51 +10:00
21b7fb2fcf
Exposing fphi_uind to the gpu pair style, still keeping the part not ready though
2022-09-02 14:55:20 -05:00
51a4819bfc
Fixed an illegal preprocessor issue.
2022-09-02 11:42:30 -04:00
cad7e1b364
Moved fphi_uind up to BaseAmoeba
2022-09-02 10:18:59 -05:00
aac264f2e2
Working on the fphi_uind kernel and array allocations
2022-08-30 23:40:04 -05:00
70ad53f125
newest version of MDI
2022-08-30 09:56:22 -06:00
4e5604daef
Merge remote-tracking branch 'official/fix-pair-dump-skip' into feature/pace-al
2022-08-30 16:07:10 +02:00
c5c3c697df
Adding fphi_uind kernel, working on the arrays allocation
2022-08-29 00:13:30 -05:00
9e7bbad4d4
Working on fphi_uind in the GPU lib
2022-08-27 13:19:52 -05:00
b160460dcc
Added preprocessors to comment out cufft entirely for now
2022-08-26 12:55:46 -05:00
b2d6df5bfb
Re-arranged some for loops in umutual1 to improve cache-friendly memory access; made placeholder for grid_uind on the GPU lib, maybe FFT is not that heavy to be put on the device.
2022-08-25 23:18:13 -05:00
8d77c1daee
Merge remote-tracking branch 'origin/develop' into tip4p_cornercase
2022-08-25 17:58:17 +03:00
f4a90c62c0
First attempt to port the forward FFT in the k-space induce term to the GPU, not working yet
2022-08-23 15:42:05 -05:00
ab7ae9324f
update version of MDI library
2022-08-22 13:15:48 -06:00
921796a15f
Cleaned up unused variables in the hippo kernels
2022-08-16 16:29:38 -05:00
28dabb9687
Cleaned up unused variables in the amoeba kernels, made room for convolution gpu
2022-08-16 15:37:49 -05:00
46b8b00a4f
Working on fft on the device
2022-08-15 15:51:43 -05:00
538aa13693
Only transfer data that is needed for umutual2b; allowed convolution and kspace term umutual1 to be overridden by the gpu counterparts
2022-08-10 16:21:30 -05:00
baf3e614fb
Add comments for tip4p GPU kernels
2022-08-07 22:26:11 +03:00
691004509a
standarize use of static methods with MDI, also plugin args
2022-08-05 16:05:36 -06:00
ade64c586e
move to 1.4.2 version of MDI lib
2022-08-05 14:04:16 -06:00
b395d41eb6
fix index copy-n-paste error
2022-08-05 07:40:36 -04:00
fe0cbf1a68
enable to pass string constants
2022-08-05 07:22:11 -04:00
aad4e417f9
Moved temp variables inside neighbor loops
2022-08-03 12:33:48 -05:00
a54f0b684d
Moved temp variables inside the loop over neighbors
2022-08-03 10:56:52 -05:00
2ce33c14b7
Merge pull request #3365 from pvelesko/chip_spv
...
Add CMake and GNU make support for HIP via CHIP-SPV
2022-07-29 06:33:55 -04:00
5fee276348
add some GNU Make magic(tm) to Makefile.hip to adapt itself to OpenMPI and MPICH
2022-07-28 07:03:58 -04:00
e7ffa7fae3
Add Makefile support for CHIP-SPV
2022-07-27 08:34:35 +00:00
e973a4b31c
workaround for CHIP-SPV different textrure func
2022-07-26 16:19:11 +00:00
b2cdc40919
Enable CHIP-SPV support
2022-07-26 16:00:43 +00:00
93784f35e3
Added ucl_erfc to the opencl, cuda and hip backends; reverted to using erfc instead of approximation to ensure double-precision matches
2022-07-25 15:34:44 -05:00
c8cc2b1b24
update to LAPACK version 3.10.1
2022-07-21 08:41:44 -04:00
bf65b4720f
add more BLAS/LAPACK functions to support LATTE package
2022-07-21 05:20:11 -04:00
0ac8dce7b4
strip off -pendantic-errors flag when compiling with nvcc_wrapper to fix error compiling ML-PACE
2022-07-18 14:01:32 -04:00
66ee2bf989
Cleaned up
2022-07-14 11:01:30 -05:00
6e34856c77
Merge branch 'develop' into feature_pace-al
2022-07-09 15:14:20 -04:00
0c44bd1086
Rearranged the order of real-space and kspace part of ufield0c(), delayed device-host transfer from umutual2b() to overlap with kspace part
2022-07-08 14:45:31 -05:00
fc741e0df6
changed names of files, and added a lj12-5 function type.
2022-07-08 17:28:50 +09:00
dcf9082591
Makefile.lammps: add empty line
...
Install.py: remove older versions
2022-07-07 23:35:58 +02:00
675c2d38a3
Flipped sign of forces and virial terms in the hippo kernels
2022-07-05 14:37:26 -05:00
b8acd2e31d
Merge pull request #3329 from stanmoore1/kk_update_3.6.1
...
Update Kokkos library in LAMMPS to v3.6.1
2022-07-04 10:43:55 -04:00
5dab809522
Flipped force sign in polar_real, made sure that multipole_real is true for precompute() to be invoked, ubdirect2b() is segfault and needs work
2022-07-04 01:38:22 -05:00
f4900d131a
Working on the multipole term on the gpu side, incorrect virials
2022-07-01 16:26:25 -05:00
2bfbd6fba1
Update Kokkos library in LAMMPS to v3.6.1
2022-07-01 13:17:50 -06:00
e34e9aca48
improve consistency between CMake and GNU make build. Must explicitly link python when building a static mdi lib
2022-06-30 15:45:52 -04:00
373c719f4f
make compilation settings consistent with CMake
2022-06-28 15:22:54 -04:00
a14f0cfd6c
Merge branch 'amoeba' into amoeba-gpu, update the gpu pair styles with the base class
2022-06-28 12:54:27 -05:00
56cb2f3077
update external library version and md5sum
2022-06-28 13:44:41 -04:00
