ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Fixed bounds error

Browse Source
This commit is contained in:
Aidan Thompson
2022-01-21 19:17:12 -07:00
parent 384b715d8c
commit c16caea13b
2 changed files with 3 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

3
examples/numdiff/in.numdiff
View File

@ -32,7 +32,8 @@ dump errors all custom 100 force_error.dump v_errx v_erry v_errz
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
compute myvirial all pressure NULL virial
thermo_style custom step temp pe press c_faverrsq f_avfaverrsq pxx f_numstress[1]
thermo_style custom step temp pe press c_faverrsq f_avfaverrsq c_myvirial[1] f_numstress[1]
thermo 100
run 500