Added documentation, added an example, avoided position round off, added in compute_pe's compute_scalar, now fix produces per-atom array instead of global array

This commit is contained in:
Sievers
2020-02-25 15:32:37 -07:00
parent 95de4f38c9
commit 13bff07606
7 changed files with 1134 additions and 185 deletions

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# Numerical difference calculation of error in forces
units metal
atom_style full
boundary p p p
read_data argon.lmp
include ff-argon.lmp
velocity all create 10 2357 mom yes dist gaussian
neighbor 1 bin
timestep 0.001
fix numdiff all numdiff 200 0.0001
fix nve all nve
variable errx atom fx-f_numdiff[1]
variable erry atom fy-f_numdiff[2]
variable errz atom fz-f_numdiff[3]
dump forces all custom 200 force_error.dump v_errx v_erry v_errz
thermo 200
run 2000