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1) Dimension - 20, Temperature - 1000 Kelvin Test - Lammps File
1) Dimension - 20, Temperature - 1000 Kelvin Test - Lammps File
1) Dimension - 20, Temperature - 1000 Kelvin Test - Lammps File
test.lammps file
######################################
# INITIALIZATION
units metal
dimension 3
boundary p p p
atom_style atomic
variable latparam equal 4.05
######################################
# ATOM DEFINITION
lattice fcc ${latparam} orient x 1 0 0 orient y 0 1 0 orient z 0 0 1
region whole block 0 20 0 20 0 20
create_box 1 whole
create_atoms 1 region whole
######################################
# DEFINE INTERATOMIC POTENTIAL
pair_style eam/alloy
pair_coeff * * Al.eam.alloy Al
######################################
# DEFINE COMPUTES
compute csym all centro/atom fcc
compute peratom all pe/atom
######################################
# EQUILIBRATION
reset_timestep 0
timestep 0.001
velocity all create 1000 12345 mom yes rot no
fix 1 all npt temp 1000 1000 1 iso 0 0 1 drag 1
######################################
# DEFORMATION
reset_timestep 0
# Display thermo
thermo 1000
thermo_style custom step v_strain temp v_p2 v_p3 v_p4 ke pe press
run ${n_iter}
######################################
# SIMULATION DONE
print "All done"
Results After Simulation
user10@mt10:~/Navin$ lmp_mpi -in test.lammps
LAMMPS (23 Jun 2022 - Update 2)
Lattice spacing in x,y,z = 4.05 4.05 4.05
Created orthogonal box = (0 0 0) to (81 81 81)
1 by 1 by 1 MPI processor grid
Created 32000 atoms
using lattice units in orthogonal box = (0 0 0) to (81 81 81)
create_atoms CPU = 0.012 seconds
Neighbor list info ...
update every 1 steps, delay 10 steps, check yes
max neighbors/atom: 2000, page size: 100000
master list distance cutoff = 8.28721
ghost atom cutoff = 8.28721
binsize = 4.143605, bins = 20 20 20
2 neighbor lists, perpetual/occasional/extra = 1 1 0
(1) pair eam/alloy, perpetual
attributes: half, newton on
pair build: half/bin/atomonly/newton
stencil: half/bin/3d
bin: standard
(2) compute centro/atom, occasional
attributes: full, newton on
pair build: full/bin/atomonly
stencil: full/bin/3d
bin: standard
Setting up Verlet run ...
Unit style : metal
Current step : 0
Time step : 0.001
Per MPI rank memory allocation (min/avg/max) = 22.37 | 22.37 | 22.37 Mbytes
Step Lx Ly Lz Press Pxx Pyy
Pzz PotEng Temp
0 81 81 81 8315.8668 8240.1271 8322.0919
8385.3813 -107520 1000
1000 81.58919 81.58919 81.58919 -295.22062 -270.326
-194.18377 -421.15209 -105371.33 508.33581
2000 81.616118 81.616118 81.616118 28.636313 46.863446
109.67725 -70.631756 -105254.18 531.78264
3000 81.649947 81.649947 81.649947 71.501449 -113.99631
84.022085 244.47858 -105150.07 559.25698
4000 81.693853 81.693853 81.693853 -55.113456 -59.744512
-116.72561 11.129751 -105021.57 581.30477
5000 81.73579 81.73579 81.73579 -167.72657 -142.61383
-108.48645 -252.07943 -104913.02 608.40715
6000 81.767275 81.767275 81.767275 159.85892 277.60509
212.58187 -10.610187 -104786.67 631.21542
7000 81.816201 81.816201 81.816201 -155.68001 -180.01797
-263.43477 -23.587289 -104682.48 659.1506
8000 81.85115 81.85115 81.85115 69.155544 302.4493
-50.985292 -43.99738 -104548.56 679.43056
9000 81.886261 81.886261 81.886261 1.9581619 -110.96108
74.71326 42.1223 -104459.71 709.88406
10000 81.930174 81.930174 81.930174 -116.62549 -92.349643
-44.351208 -213.17562 -104348.38 733.94903
11000 81.966994 81.966994 81.966994 -9.5295122 -212.24328
-138.93285 322.58759 -104225.99 754.15012
12000 82.008749 82.008749 82.008749 -58.845602 1.9153616
-233.39711 54.944937 -104112.43 775.08301
13000 82.044687 82.044687 82.044687 35.182156 25.475124
-32.340964 112.41231 -104000.66 794.78357
14000 82.087367 82.087367 82.087367 -83.889616 78.499262
-74.85019 -255.31792 -103893.23 813.71722
15000 82.111609 82.111609 82.111609 163.32843 158.6762
243.91258 87.396518 -103795.12 832.92862
16000 82.15398 82.15398 82.15398 -77.179498 -68.619222
17.141974 -180.06125 -103712.28 853.68876
17000 82.188167 82.188167 82.188167 -106.69283 -230.85143
70.924258 -160.15131 -103614.94 868.65478
18000 82.210315 82.210315 82.210315 169.22198 28.218797
302.31032 177.13683 -103545.77 888.04905
19000 82.239069 82.239069 82.239069 47.631683 183.28016
175.63555 -216.02066 -103466.68 902.58812
20000 82.284201 82.284201 82.284201 -485.59191 -426.95396
-646.17338 -383.6484 -103392.87 915.86136
Loop time of 1240.88 on 1 procs for 20000 steps with 32000 atoms
new_python_file_with_output
results = []
with open("Al_1000_20_tens_100.def1.txt",newline='') as file:
reader = csv.reader(file, delimiter=' ')
next(reader) # Skip header row.
for row in reader:
row2 = [float(i) for i in row]
results.append(row2)
print(row2)
results2 = np.transpose(results)
plt.plot(results2[0],results2[1], '-or', label='Stress in X', lw=2, markersize = 5, mec = 'r', mfc = 'r')
plt.plot(results2[0],results2[2], '-ob', label='Stress in Y', lw=2, markersize = 5, mec = 'b', mfc = 'b')
plt.plot(results2[0],results2[3], '-og', label='Stress in Z', lw=2, markersize = 5, mec = 'g', mfc = 'g')
plt.xlabel('Strain',fontsize=16)
plt.ylabel('Stress (GPa)',fontsize=16)
plt.title('Stress versus Strain',fontsize=16)
plt.legend(fontsize=12)
plt.axis()
plt.ylim(0,10)
plt.show()