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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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8a1f893b43
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repair incorrect conversions on [*] expressions by txt2rst
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2020-01-22 13:20:04 -05:00 |
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37e8195b01
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fix whitespace issue
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2020-01-22 12:44:24 -05:00 |
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a87c7a4a53
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avoid segfault
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2020-01-22 12:41:59 -05:00 |
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64a4bf6a42
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Merge pull request #1850 from lammps/kspace-bugfix
move two_charge_force calc to occur at init, not constructor, fix small bug in pair style extep
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2020-01-22 12:38:33 -05:00 |
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0623859f36
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fix small bug in pair style extep
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2020-01-22 11:25:13 -05:00 |
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0ae40c5967
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Add unit conversion in setup()
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2020-01-22 17:13:10 +01:00 |
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d897949ff8
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bond/react: check for valid IDs in map file
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2020-01-21 23:21:41 -07:00 |
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ac143dbdb7
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capitalize comment
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2020-01-21 17:57:12 -07:00 |
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11f687c1fb
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make comment string consistent
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2020-01-21 17:56:00 -07:00 |
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3dc14a4246
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Removed unnecessary ztmp calculations, fixed yi chemsnap multiplicity conditions, added zptr to remove additional idouble * idxz_max calculations.
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2020-01-21 17:00:29 -07:00 |
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b29ffabe56
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move two_charge_force calc to occur at init, not constructor
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2020-01-21 14:24:55 -07:00 |
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f7dc70a986
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add new error/warning messages to documentation
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2020-01-21 16:05:55 -05:00 |
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a6f59a8607
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Merge remote-tracking branch 'github/master' into Ncreate_atoms
# Conflicts:
# src/create_atoms.cpp
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2020-01-21 15:52:01 -05:00 |
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646dc83394
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remove trailing whitespace
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2020-01-21 15:46:28 -05:00 |
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7728c5069f
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Merge pull request #1845 from akohlmey/collected-small-changes
Collected small changes for next patch release
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2020-01-21 15:45:41 -05:00 |
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d83cf8e4b0
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add Jake's name as contributor
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2020-01-21 13:36:36 -07:00 |
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90ff2eb6c9
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modified versions of creating atoms on subset of lattice, ditto for set type/fraction
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2020-01-21 13:31:47 -07:00 |
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4ea679dd54
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Merge branch 'master' into nparticles
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2020-01-21 13:26:03 -07:00 |
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405eb63a51
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update sphinx extension to automatically pad lists to fill tables and avoid errors processing the documentation
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2020-01-21 11:39:29 -05:00 |
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3db920b8a6
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fix minor issues with docs
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2020-01-20 17:03:54 -05:00 |
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12de17621f
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Merge branch 'master' into collected-small-changes
# Conflicts:
# doc/src/Commands_fix.rst
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2020-01-20 16:59:42 -05:00 |
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795a872bf3
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Merge pull request #1847 from pdebuyl/fix-active
Add fix propel/self
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2020-01-20 16:57:04 -05:00 |
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f03cfba029
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Merge pull request #1820 from ornladios/adios_read_dump
Support read_dump with dump style 'adios'
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2020-01-20 16:27:09 -05:00 |
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946bd8f3c0
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print warning about adjusting the communication cutoff only during integrator or minimizer setup phase
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2020-01-20 16:23:26 -05:00 |
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41cfb91d7d
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Reformat README and mention about the timeout option
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2020-01-20 15:55:31 -05:00 |
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7766b29c97
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replace strncmp by strcmp
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2020-01-20 21:54:29 +01:00 |
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44a814ec1d
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Added 'timeout <value>' option to the adios reader, so that a rerun can concurrently run with the first simulation
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2020-01-20 15:52:21 -05:00 |
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95d3b9e708
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Change BPFile to BP4 in adios config so that streaming through files is enabled
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2020-01-20 14:35:51 -05:00 |
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3ccab876f7
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fix string length for strncmp
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2020-01-20 18:16:20 +01:00 |
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b0ba91d353
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add false positive
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2020-01-20 11:58:59 -05:00 |
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8ed271f16f
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change mode of propel/self to quat instead of quaternion
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2020-01-20 17:41:20 +01:00 |
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50062d6a44
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Added rerun example for ADIOS dump/read_dump to examples/USER/adios/rerun.
Moved the balance example under examples/USER/adios/balance
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2020-01-20 11:23:18 -05:00 |
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3c55bded69
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Merge pull request #1848 from Vsevak/tip4p_gpu_fix
Fix some issues with lj/cut/tip4p/long/gpu
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2020-01-20 11:17:37 -05:00 |
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18c16b4b39
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Print lammps style error and abort when adios2_config.xml is not found. Avoid ugly C++ exception stack.
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2020-01-20 10:11:57 -05:00 |
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a1864f8bfd
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Fix commands table
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2020-01-20 10:11:34 -05:00 |
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fdd330256c
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update adios example input file to show more read_dump options
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2020-01-20 09:23:35 -05:00 |
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95b4613e16
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Added documentation for 'read_dump ... format adios' command and fixed links and names for 'dump atom/adios' and 'dump custom/adios' commands.
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2020-01-20 09:23:35 -05:00 |
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125a82f572
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change isReaderParallel flag to parallel and generally adapt more to LAMMPS programming style
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2020-01-20 09:20:42 -05:00 |
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76818a47c0
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add missing include statement
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2020-01-20 09:20:42 -05:00 |
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fed1e800a9
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revert reformatting of unrelated file
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2020-01-20 09:20:42 -05:00 |
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