- Jun 19, 2017
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Emile Maras authored
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- Jun 16, 2017
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Steve Plimpton authored
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- Jun 15, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
This reverts commit 06612300.
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Oliver Henrich authored
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- Jun 14, 2017
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Axel Kohlmeyer authored
change ring communication API to no longer require a static variable pointing to 'this' of the caller
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dstelter92 authored
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Anders Hafreager authored
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- Jun 13, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
with sparse and hybrid systems, Pair::ev_tally() may not be called on every processor and thus the computes in USER-TALLY may hang during reverse communication because of the error->all() call after checking whether callback from Pair::ev_tally() has been called at least once. To address this cleanly, a second callback function needs to be added, which is run during Pair::ev_setup() and will now handle all memory re-allocation and clearing of accumulators, just like it is done for regular tallied data.
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Axel Kohlmeyer authored
- make heatj a pointer instead of a static array - fix memory leaks for eatom, stress - simplify and streamline computation
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Axel Kohlmeyer authored
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- Jun 12, 2017
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Axel Kohlmeyer authored
correctly skip over point particles and point dipoles when counting extendend particles in fix rigid/small
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Axel Kohlmeyer authored
change incorrect EINERTIA constant in rigid body integrators from 4.0 to 2.0 (same as in other integrators)
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- Jun 10, 2017
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Axel Kohlmeyer authored
add restart support to fix deform. only "initial" data is restored and some consistency check performed
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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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- Jun 09, 2017
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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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Axel Kohlmeyer authored
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- Jun 08, 2017
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Lars Pastewka authored
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Lars Pastewka authored
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Lars Pastewka authored
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Lars Pastewka authored
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that enables dumping of thermo data to the netcdf file (for parallel NetCDF/MPIIO variant).
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Lars Pastewka authored
MAINT: Turned 'global' options into a 'thermo yes'/'thermo no' option that enables dumping of thermo data to the netcdf file.
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- Jun 07, 2017
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Axel Kohlmeyer authored
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Axel Kohlmeyer authored
make pair styles lj/cut/tip4p/long/omp, lj/long/tip4p/long and lj/long/tip4p/long/omp consistent with the reset of tip4p styles
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Lars Pastewka authored
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Lars Pastewka authored
MAINT: Switched NetCDF from 64BIT_OFFSET to 64BIT_DATA which can handle frames (of unlimited dimension) > 2 GB. This becomes important for system sizes 100 Mio atoms and upwards.
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Axel Kohlmeyer authored
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- Jun 06, 2017
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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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