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c5c3c697df
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Adding fphi_uind kernel, working on the arrays allocation
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2022-08-29 00:13:30 -05:00 |
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9e7bbad4d4
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Working on fphi_uind in the GPU lib
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2022-08-27 13:19:52 -05:00 |
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b160460dcc
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Added preprocessors to comment out cufft entirely for now
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2022-08-26 12:55:46 -05:00 |
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b2d6df5bfb
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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.
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2022-08-25 23:18:13 -05:00 |
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f4a90c62c0
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First attempt to port the forward FFT in the k-space induce term to the GPU, not working yet
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2022-08-23 15:42:05 -05:00 |
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921796a15f
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Cleaned up unused variables in the hippo kernels
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2022-08-16 16:29:38 -05:00 |
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28dabb9687
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Cleaned up unused variables in the amoeba kernels, made room for convolution gpu
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2022-08-16 15:37:49 -05:00 |
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46b8b00a4f
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Working on fft on the device
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2022-08-15 15:51:43 -05:00 |
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f1112ab6b6
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Working on the gpu kspace induce term: dipole spreading and/or fft calls
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2022-08-15 14:28:46 -05:00 |
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c13f825648
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Added AmoebaConvolutionGPU class: need to replace fft compute with the GPU-accelerated backend
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2022-08-10 16:24:20 -05:00 |
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538aa13693
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Only transfer data that is needed for umutual2b; allowed convolution and kspace term umutual1 to be overridden by the gpu counterparts
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2022-08-10 16:21:30 -05:00 |
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aad4e417f9
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Moved temp variables inside neighbor loops
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2022-08-03 12:33:48 -05:00 |
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a54f0b684d
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Moved temp variables inside the loop over neighbors
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2022-08-03 10:56:52 -05:00 |
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e980838ae2
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Added timings for real-space and k-space portions for the terms
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2022-08-02 16:45:06 -05:00 |
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a6066bab4d
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Called the induce real-space term before the kspace term
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2022-07-29 13:01:57 -05:00 |
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93784f35e3
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Added ucl_erfc to the opencl, cuda and hip backends; reverted to using erfc instead of approximation to ensure double-precision matches
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2022-07-25 15:34:44 -05:00 |
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288fd5add4
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Updated the python scripts under tools/tinker to the latest version in develop
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2022-07-19 15:18:17 -05:00 |
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66ee2bf989
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Cleaned up
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2022-07-14 11:01:30 -05:00 |
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0c44bd1086
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Rearranged the order of real-space and kspace part of ufield0c(), delayed device-host transfer from umutual2b() to overlap with kspace part
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2022-07-08 14:45:31 -05:00 |
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78d6df5ba9
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Removed temporary arrays in hippo/gpu induce, flipped sign of the viriral terms in torque2force in hippo/gpu
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2022-07-06 11:17:08 -05:00 |
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675c2d38a3
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Flipped sign of forces and virial terms in the hippo kernels
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2022-07-05 14:37:26 -05:00 |
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8328866611
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Added checks for the gpu variant of pair amoeba/hippo in improper/amoeba and fix amoeba/bitorsion
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2022-07-05 11:02:31 -05:00 |
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ee5afdc146
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Updated all the gpu ready terms
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2022-07-04 23:24:31 -05:00 |
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5dab809522
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Flipped force sign in polar_real, made sure that multipole_real is true for precompute() to be invoked, ubdirect2b() is segfault and needs work
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2022-07-04 01:38:22 -05:00 |
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f4900d131a
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Working on the multipole term on the gpu side, incorrect virials
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2022-07-01 16:26:25 -05:00 |
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a14f0cfd6c
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Merge branch 'amoeba' into amoeba-gpu, update the gpu pair styles with the base class
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2022-06-28 12:54:27 -05:00 |
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74d1d391b5
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fix comm issue with fix bitorsion
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2022-06-24 18:14:07 -06:00 |
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1817b12332
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Merge branch 'develop' into amoeba
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2022-06-24 17:01:46 -06:00 |
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ae18e1e01c
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Merge pull request #3310 from akohlmey/next_patch_release
Update version strings for the next patch release
patch_23Jun2022
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2022-06-22 16:26:46 -04:00 |
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ad35bbcb65
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Merge pull request #3309 from akohlmey/collected-small-fixes
More fixes and small changes for the stable release
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2022-06-22 15:16:01 -04:00 |
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1099199e93
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remove any remap related documentation. add paragraph about file compatibility
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2022-06-22 14:22:23 -04:00 |
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c5999df303
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remove dead code and silence compiler warning about it
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2022-06-22 10:32:03 -04:00 |
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9b8c19c1a5
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correct docs about how to get synchronized timings
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2022-06-22 10:24:56 -04:00 |
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2fb3608462
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update/correct contact info
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2022-06-22 07:06:16 -04:00 |
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37f056c455
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get array and vector sizes from the avaiable APIs
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2022-06-22 07:06:00 -04:00 |
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49331be33e
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simplify
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2022-06-22 07:05:30 -04:00 |
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3f6add4c40
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Merge branch 'fortran2_updates' of github.com:hammondkd/lammps into collected-small-fixes
# Conflicts:
# examples/COUPLE/fortran2/LAMMPS-wrapper.cpp
# examples/COUPLE/fortran2/LAMMPS-wrapper.h
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2022-06-22 06:41:37 -04:00 |
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c0b109f715
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Fixed some typos and updated e-mail addresses in examples/COUPLE/fortran2
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2022-06-21 20:53:45 -05:00 |
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b0c673d856
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updates from Karl Hammond to adjust his email and correct an error message
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2022-06-21 20:37:20 -04:00 |
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b0f4ef8a39
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update docs for noremap option to read_restart
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2022-06-21 20:19:13 -04:00 |
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7d49ad5924
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enable remap for restarting by default, add noremap option
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2022-06-21 19:42:17 -04:00 |
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6815b27cd5
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step version strings for the next patch release
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2022-06-21 08:52:11 -04:00 |
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ad20e54638
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fix typos
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2022-06-20 23:19:00 -04:00 |
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ec46510d2e
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add local extract_compute() tests
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2022-06-20 23:07:01 -04:00 |
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033af0c507
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add unit test for extracting local vector and array via numpy
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2022-06-20 18:48:50 -04:00 |
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78129f9078
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update embedded docs for LMP_SIZE_VECTOR update for extract_compute()
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2022-06-20 18:23:20 -04:00 |
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ac615059a7
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update some linewraps for 100 col limit
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2022-06-20 18:15:02 -04:00 |
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ffc5b12c5f
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correct handling data of local computes which always needs to check rows and cols
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2022-06-20 18:10:57 -04:00 |
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3828c857f7
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accept LMP_SIZE_VECTOR as alias for LMP_SIZE_ROWS with local computes
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2022-06-20 18:10:19 -04:00 |
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063fc47f64
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tweak to avoid test failure on FreeBSD
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2022-06-19 06:38:14 -04:00 |
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