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
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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
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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
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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
141d09ab9b
Merge branch 'develop' into fix-mdi-aimd-enhance
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# Conflicts:
# doc/src/fix_mdi_aimd.rst
2022-06-28 13:38:43 -04:00
80e1020648
update ML-PACE.cmake and lib/pace for v.2022.06.27
2022-06-27 18:47:09 +02:00
bd10d17be9
(WIP)
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lib/pace/Install.py: add --local flag to be able to use local PACE codebase
lib/pace/Makefile and Makefile.lammps: update, include wigner-cpp and cnpy
2022-06-23 16:55:56 +02:00
f4342ea7e4
use new version of MDI lib and include Python support
2022-06-21 15:03:22 -06:00
2028c68bec
remove unused imports
2022-06-14 10:45:05 -04:00
c53e53d701
must set suffix variable only when suffixflag is true
2022-06-13 17:47:20 -04:00
31f7798720
Merge pull request #3278 from yury-lysogorskiy/feature/ml-pace-multispecies
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ML_PACE package hybrid support and small updates
2022-06-02 19:27:53 -04:00
2a054c17be
- set species type for NULL atom type to -1. species_type=-1 value will not reach ACE Evaluator::compute_atom, but if it will ,then error will be thrown there
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- updating lib pace MD5SUM (for both make and cmake installation scenario), but use same tag name v.2021.10.25.fix2 (add override keyword to ACERadialFunctions, add check for species_type==-1, fix yaml_cpp CMakeLists.txt)
2022-06-02 23:01:54 +02:00
04586e634e
Remove trailing whitespace from Lepton per suggestion from @akohlmey
2022-06-02 11:52:39 -04:00
3a1423dc48
Update Colvars to 2022-05-24 and copy of Lepton library
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One bugfix for the Colvars library in the ABF method, and update of the copy
of the Lepton library as per the OpenMM repository.
List of relevant PR.
- 483 Update Lepton via patching procedure
https://github.com/Colvars/colvars/pull/483 (@giacomofiorin)
- 482 Fix integer overflow in log_gradient_finite_diff and gradient_finite_diff
https://github.com/Colvars/colvars/pull/482 (@HanatoK)
2022-06-02 11:24:04 -04:00
c0bd4185f8
Merge branch 'develop' into feature/ml-pace-multispecies
2022-06-01 21:10:59 -04:00
59dc63d003
Add typecasting for consts in tip4p GPU kernels
2022-06-01 01:29:18 +03:00
4b2509beed
Merge branch 'develop' into tip4p_bug
2022-05-30 18:54:28 +03:00
