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First pass at fix numdiff/stress

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This commit is contained in:
Aidan Thompson
2022-01-21 18:53:06 -07:00
parent a0e2a617e0
commit 384b715d8c
3 changed files with 432 additions and 10 deletions
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25
examples/numdiff/in.numdiff
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@ -5,7 +5,7 @@ atom_style atomic
atom_modify map yes
lattice fcc 5.358000
region box block 0 6 0 6 0 6
region box block 0 3 0 3 0 3
create_box 1 box
create_atoms 1 box
mass 1 39.903
@ -15,19 +15,24 @@ velocity all create 10 2357 mom yes dist gaussian
pair_style lj/cubic
pair_coeff * * 0.0102701 3.42
neighbor 1 bin
neighbor 1.0 bin
timestep 0.001
fix numdiff all numdiff 200 0.0001
fix numforce all numdiff 100 0.0001
fix numstress all numdiff/stress 100 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]
variable errx atom fx-f_numforce[1]
variable erry atom fy-f_numforce[2]
variable errz atom fz-f_numforce[3]
write_dump all custom tmp.error f_numdiff[1] f_numdiff[2] f_numdiff[3]
dump errors all custom 100 force_error.dump v_errx v_erry v_errz
dump forces all custom 200 force_error.dump v_errx v_erry v_errz
thermo 200
run 2000
variable ferrsq atom (fx-f_numforce[1])^2+(fy-f_numforce[2])^2+(fz-f_numforce[3])^2
compute faverrsq all reduce ave v_ferrsq
fix avfaverrsq all ave/time 100 1 100 c_faverrsq ave running
thermo_style custom step temp pe press c_faverrsq f_avfaverrsq pxx f_numstress[1]
thermo 100
run 500