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f0935feabe
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Merge pull request #1868 from akohlmey/next_patch_version
Step version strings for next patch release
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2020-02-03 11:50:12 -05:00 |
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73364404a1
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Step version strings for next patch release
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2020-02-03 07:18:31 -05:00 |
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2b6a022309
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Merge branch 'master' into fft-consistency
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2020-01-31 20:51:58 -05:00 |
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b524db88a3
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Merge remote-tracking branch 'github/master' into adaptglok
# Conflicts:
# doc/src/min_modify.rst
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2020-01-31 12:24:59 -05:00 |
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56ff70de70
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Merge pull request #1860 from akohlmey/collected-small-changes
Collected small changes for next patch release
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2020-01-31 12:21:17 -05:00 |
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39188da85b
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Merge pull request #1857 from ohenrich/user-cgdna
USER-CGDNA: Increased tolerance for fatal error in FENE bond
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2020-01-31 12:20:57 -05:00 |
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82aab36898
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reset array size since we don't use the last element anymore
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2020-01-31 09:59:35 -05:00 |
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2069c7a5fd
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correct incorrect bugfix
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2020-01-31 09:58:04 -05:00 |
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31c4833707
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correct out-of-bounds array access in RanMars::select_subset()
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2020-01-31 09:51:23 -05:00 |
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82286702cb
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switch OpenMP pragma to default(shared), so it is compatible with all OpenMP standard versions
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2020-01-31 08:32:14 -05:00 |
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c732ccc0f8
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remove trailing whitespace
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2020-01-30 17:02:06 -05:00 |
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f872d374a0
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Merge branch 'adaptglok' of github.com:jguenole/lammps into adaptglok
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2020-01-30 17:00:10 -05:00 |
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6369ab230e
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make inclusion guard defines consistent with LAMMPS and avoid redefinition of MAX()
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2020-01-30 16:56:02 -05:00 |
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9fade740fb
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Fix issue with Kokkos FFT_CUFFT
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2020-01-30 13:27:36 -07:00 |
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a50563d582
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Fix issue with Kokkos FFTW3
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2020-01-30 13:03:15 -07:00 |
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4ea9dea19c
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More Kokkos FFT refactor
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2020-01-30 12:04:57 -07:00 |
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ef30d0ed7b
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Add missing endif
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2020-01-29 17:32:25 -07:00 |
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f8e2543c44
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Move FFT data types out of kokkos_type.h
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2020-01-29 17:15:47 -07:00 |
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1851a9f7d4
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Refactor Kokkos FFT_DATA
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2020-01-29 16:21:33 -07:00 |
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0613790b6b
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support having the keyword special multiple times after pair in pair_modify
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2020-01-29 17:23:11 -05:00 |
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0d0c5e2961
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make KOKKOS and KSPACE FFT3d code more consistent and remove redundant code
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2020-01-29 16:37:29 -05:00 |
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ccd395fdd8
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remove dead code
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2020-01-29 14:34:03 -05:00 |
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426ca97aa6
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correct bug introduced in previous commit
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2020-01-29 17:53:10 +01:00 |
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1e7f09bded
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removing deprecated functions in log comment
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2020-01-29 17:50:56 +01:00 |
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c855bbb6bf
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Merge branch 'master' into adaptglok
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2020-01-29 11:42:25 -05:00 |
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9427fc50a5
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Update Colvars library to version 2020-01-27
One new feature (arithmetic path variables) and several smaller enhancements
or bugfixes.
Fix error check when loading an old state file
https://github.com/Colvars/colvars/pull/317
Get default values for grid boundaries when available
https://github.com/Colvars/colvars/pull/310
Allow redefining existing index groups (warn when this happens)
https://github.com/Colvars/colvars/pull/302
Simplified replica communication syntax in metadynamics
https://github.com/Colvars/colvars/pull/301
Obtain the bias_energy for ABF biases
https://github.com/Colvars/colvars/pull/294
Fix reading path file with vector CVCs
https://github.com/Colvars/colvars/pull/288
Fix segfault at deleting CVBasedPath
https://github.com/Colvars/colvars/pull/286
Parrinello's (arithmetic) pathCV in CV space
https://github.com/Colvars/colvars/pull/274
Fix race condition when starting a bundle of walkers
https://github.com/Colvars/colvars/pull/279
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2020-01-28 14:15:05 -05:00 |
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197ba62cd9
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Change fire to fire/old and fire2 to fire. Implement normstyle in fire. Update author affiliation.
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2020-01-28 14:51:23 +01:00 |
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795f2fd894
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properly support threaded FFTs with MKL and document it. remove commented out FFTW2 code
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2020-01-27 11:00:57 -05:00 |
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4134d7fddd
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Merge pull request #1854 from akohlmey/next_patch_release
Update version string for the next patch release
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2020-01-24 20:58:03 -05:00 |
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669980388a
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Merge branch 'fft' of ssh://github.com/stanmoore1/lammps into fft
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2020-01-24 14:33:31 -07:00 |
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76aaf16c66
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Add check for FFT_FFTW_THREADS and turn off MKL threads for now
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2020-01-24 14:30:11 -07:00 |
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e9d4823d71
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Add cuFFT to Makefile.lassen_kokkos and generalize MPI path
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2020-01-24 13:56:00 -07:00 |
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899a654161
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Merge branch 'master' into user-cgdna
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2020-01-24 14:21:55 +00:00 |
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23febc7101
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Increased tolerance for fatal error in FENE bond argument
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2020-01-24 14:19:18 +00:00 |
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cb5138a335
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update version string for the next patch release
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2020-01-23 12:00:33 -05:00 |
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df23460e18
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Merge branch 'master' into fft
# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
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2020-01-23 00:22:38 -05:00 |
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30444b344b
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Merge pull request #1853 from akohlmey/collected-small-changes
Collected small changes and bugfixes for the next patch release
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2020-01-22 17:25:03 -05:00 |
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8096a78340
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Merge pull request #1852 from vklip/bugfix-gjf
Add unit conversion in setup() in fix_langevin.cpp
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2020-01-22 17:22:01 -05:00 |
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949d7608ba
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Merge pull request #1811 from brycelelbach/bug/missing_execution_space_qualifiers
Fix mismatches in CUDA execution space qualifiers between declarations and definitions.
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2020-01-22 17:10:11 -05:00 |
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5488efbc03
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fix typo, update maintainer.
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2020-01-22 17:00:10 -05:00 |
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70731468df
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include "pppm.h" last so that necessary KOKKOS config define is available
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2020-01-22 16:32:32 -05:00 |
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9d06430894
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Merge pull request #603 from jrgissing/Ncreate_atoms
add exactly N particles to available lattice points
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2020-01-22 15:36:54 -05:00 |
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61ddf9bcd8
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undo accidental edit of KOKKOS cuda mpi makefile
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2020-01-22 15:32:00 -05:00 |
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70b9a060dc
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add missing #endif
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2020-01-22 15:26:34 -05:00 |
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9a27aa4e9e
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Merge branch 'master' into fft
# Conflicts:
# src/MAKE/OPTIONS/Makefile.kokkos_cuda_mpi
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2020-01-22 15:21:08 -05:00 |
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dfda8b5ce6
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fix up LMP_FFT_LIB for reporting FFT lib in use for KOKKOS with CUDA logic
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2020-01-22 15:18:59 -05:00 |
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40e0e78abd
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import template atom ID check from PR #1822
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2020-01-22 15:02:55 -05:00 |
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bb024bc077
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add call to KSpace::two_charge() that was overlooked
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2020-01-22 14:46:57 -05:00 |
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48cae2703b
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move memory allocation for atom style variable data where it belongs and cannot be skipped
this fixes the bug reported on lammps-users on 2020-01-22 by Olivier Politano
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2020-01-22 14:34:12 -05:00 |
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cc81dc2046
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remove redundant initializers
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2020-01-22 14:32:34 -05:00 |
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