Created
June 15, 2017 11:14
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Testcase LAMMPS MEAM/C #1
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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 |
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'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 |
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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}" |
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