updated and slightly refactored tabulation for vashishta pair style

- tables are now dimensioned by nelements instead of ntypes
- tables are only created if used
- correctly identify max size of table
- add test for illegal cutoff for tabulation
- allocated memory for tables is accounted for
- add example input using 16-bit tables
This commit is contained in:
Axel Kohlmeyer
2016-08-27 22:36:17 -04:00
parent bf59c976f8
commit ebce76c7f0
5 changed files with 152 additions and 40 deletions

View File

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# test Vashishta potential for quartz
units metal
boundary p p p
atom_style atomic
read_data data.quartz
replicate 4 4 4
velocity all create 2000.0 277387 mom yes
displace_atoms all move 0.05 0.9 0.4 units box
pair_style vashishta
pair_coeff * * SiO.1990.vashishta Si O
pair_modify table 16
neighbor 0.3 bin
neigh_modify delay 10
fix 1 all nve
thermo 10
timestep 0.001
#dump 1 all cfg 10 *.cfg mass type xs ys zs vx vy vz fx fy fz
#dump_modify 1 element Si O
run 100