- Aug 22, 2018
- Aug 21, 2018
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jrgissing authored
now always throws error if a bond type changes, but both of of the involved atoms are too close to edge of template
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- Aug 17, 2018
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Axel Kohlmeyer authored
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- Aug 16, 2018
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Steven J. Plimpton authored
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- Aug 15, 2018
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Richard Berger authored
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Steven J. Plimpton authored
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- Aug 14, 2018
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Steven J. Plimpton authored
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- Aug 09, 2018
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Axel Kohlmeyer authored
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Steven J. Plimpton authored
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Axel Kohlmeyer authored
This is for consistency with other parts of LAMMPS where such variables have "flag" in their name. Also reduces confusion with have_gpu_direct() function. When we can safely detect, that GPU-direct is not available, change the default setting of Kokkos::gpu_direct_flag from 1 to 0
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Stan Moore authored
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- Aug 08, 2018
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Stan Moore authored
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Stan Moore authored
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Steven J. Plimpton authored
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Axel Kohlmeyer authored
this adds a local wrapper function have_gpu_direct(), that informs about the support for GPU-direct, if possible and add a warning message in case it cannot be detected or is not available and using more than 1 MPI rank.
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Aug 07, 2018
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Steven J. Plimpton authored
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- Aug 03, 2018
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Steven J. Plimpton authored
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- Aug 02, 2018
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Steven J. Plimpton authored
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- Aug 01, 2018
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Axel Kohlmeyer authored
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- Jul 31, 2018
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Jul 27, 2018
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julient31 authored
- improvements documentation (dmi and exchange) - correction error cross product in pair_spin_dmi.cpp - implementation mech. part in pair_spin_dmi.cpp - correction in all pairs: init_one for [j][i] couples - correction in atom_vec_spin.cpp: index error in read_data - some improvements in pair_spin_dmi.cpp and pair_spin_magelec.cpp
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Jul 25, 2018
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Steven J. Plimpton authored
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Axel Kohlmeyer authored
after an exception "all bets are off", i.e. the user should be allowed to do anything to recover. through setting Update::whichflag to 0, the guard against running commands during a run is removed.
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- Jul 24, 2018
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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- Jul 23, 2018
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Axel Kohlmeyer authored
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- Jul 20, 2018
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Axel Kohlmeyer authored
- document previously undocumented OpenCL tune settings - implement OpenCL platform selection through prefixing the device type with the platform id separated by a colon - allow passing custom tune parameters though postfixing the device type with the 13 tuneable parameters separated by commas - remove an extra clear() that would delete device properties structs an cause LAMMPS to output garbage strings
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- Jul 18, 2018
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Tim Mattox authored
The fix_shardlow_kokkos.cpp code had already factored out a redundant sqrt() calculation in the innermost loop of ssa_update_dpde(). This changeset propagates an equivilent optimization to: fix_shardlow.cpp pair_dpd_fdt_energy.cpp pair_dpd_fdt_energy_kokkos.cpp The alpha_ij variable was really just an [itype][jtype] lookup parameter, replacing a sqrt() and two multiplies per interacting particle pair by a cached memory read. Even if there isn't much time savings, the code is now consistent across the various versions.
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