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fix massive bug in soft/omp pair_style

Authored by Axel Kohlmeyer <akohlmey@gmail.com> on Jun 2 2010, 01:46.

Description

fix massive bug in soft/omp pair_style

the soft pair style requires the calculation of
per pair of atom types prefactor depending on the
number of the current time step of smoothly ramping
up potential parameters. without, the calculation
gave bogus numbers, even w/o OpenMP.

also added a small optimization. by skipping the
rest of the loop for small r instead of having
and else case.

Details

Committed
Axel Kohlmeyer <akohlmey@gmail.com>Jun 2 2010, 01:46
Pushed
jungeOct 6 2016, 16:49
Parents
rLAMMPS31fbc688cad8: Re-add virtual to destructor in pair_buck_coul_cut_omp.h
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Event Timeline

Axel Kohlmeyer <akohlmey@gmail.com> committed rLAMMPSe7035daa44eb: fix massive bug in soft/omp pair_style (authored by Axel Kohlmeyer <akohlmey@gmail.com>).Jun 2 2010, 01:46