Skip to content

Instantly share code, notes, and snippets.

@martok
Created June 15, 2017 11:14
  • Star 0 You must be signed in to star a gist
  • Fork 0 You must be signed in to fork a gist
Star You must be signed in to star a gist
Save martok/bda0683bb260f08db5fc31065b014bb6 to your computer and use it in GitHub Desktop.
Testcase LAMMPS MEAM/C #1
Cmin(1,1,1) = 1
repuls(1,1) = 0.4770183040558415
nn2(1,1)=1
rc = 5.0
ialloy=1
augt1=0
delr=1
emb_lin_neg=1
bkgd_dyn=1
'AlS' 'fcc' 12. 13 26.9815
4.569059079422276 1 2.1507812107482285 2 1 3.984800897077277 3.4537788569276957 0.8652151942621492
1.9978982176167088 0.15444099488070712 0 6.592703803469336 0.8885472680226212 1
units metal
dimension 3
boundary p p p
atom_style atomic
# create geometry
region box block 0 3.946446 0 4.429165 0 4.060187
create_box 1 box
create_atoms 1 single 0.000000 0.000000 0.000000
create_atoms 1 single 1.973223 2.214583 0.000000
create_atoms 1 single 0.000000 2.214583 2.030093
create_atoms 1 single 1.973223 0.000000 2.030093
pair_style meam
pair_coeff * * ./library.meam AlS ./Al.meam AlS
neighbor 2.0 bin
neigh_modify delay 10 check yes
# Run minimization
compute pe_out all pe
compute ke_out all ke
fix 1 all box/relax iso 0.0 vmax 0.001
thermo 1
thermo_style custom step pe lx ly lz press pxx pyy pzz c_ke_out c_pe_out
run 0
variable etotal_out equal "c_pe_out+c_ke_out"
# ---------- Ausgabe ---------------------
variable natoms equal "count(all)"
variable tengcell equal "v_etotal_out"
variable tengat equal "v_etotal_out / v_natoms"
print "TOTAL_ENERGY = ${tengcell}"
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment