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lammps/examples/USER/atc/elastic/eam_energy.screen
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LAMMPS (24 Aug 2013)
units metal
atom_style atomic
atom_modify map hash
boundary p p p
variable l equal 3
variable l2 equal 0.5*$l
variable l2 equal 0.5*3
variable L equal 10
variable L2 equal 0.5*$L
variable L2 equal 0.5*10
variable h equal $L
variable h equal 10
lattice fcc 4.08 origin 0.25 0.25 0.25
Lattice spacing in x,y,z = 4.08 4.08 4.08
region BOX block -${l2} ${l2} -${L2} ${L2} -${l2} ${l2}
region BOX block -1.5 ${l2} -${L2} ${L2} -${l2} ${l2}
region BOX block -1.5 1.5 -${L2} ${L2} -${l2} ${l2}
region BOX block -1.5 1.5 -5 ${L2} -${l2} ${l2}
region BOX block -1.5 1.5 -5 5 -${l2} ${l2}
region BOX block -1.5 1.5 -5 5 -1.5 ${l2}
region BOX block -1.5 1.5 -5 5 -1.5 1.5
create_box 1 BOX
Created orthogonal box = (-6.12 -20.4 -6.12) to (6.12 20.4 6.12)
1 by 4 by 1 MPI processor grid
create_atoms 1 region BOX
Created 360 atoms
pair_style eam
pair_coeff * * Au_u3.eam
mass * 196.97
### NOTE change to CB -linear
fix PP all atc field Au_elastic.mat
ATC: constructing shape function field estimate with parameter file Au_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
fix_modify PP mesh create 1 $h 1 BOX p f p
fix_modify PP mesh create 1 10 1 BOX p f p
ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements
fix_modify PP fields add displacement velocity potential_energy cauchy_born_energy # kinetic_energy
fix_modify PP gradients add displacement
fix_modify PP set reference_potential_energy
fix_modify PP output counter step
fix_modify PP output eam_energyPP 1 text
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix ATC all atc elastic Au_elastic.mat
ATC: constructing elastic coupling with parameter file Au_elastic.mat
ATC: version 2.0
ATC: peratom PE compute created with ID: 3
ATC: computed mass density : 11.6006
ATC: computed mass density : 11.6006
ATC: 2 materials defined from Au_elastic.mat
fix_modify ATC mesh create 1 $h 1 BOX p f p
fix_modify ATC mesh create 1 10 1 BOX p f p
ATC: created uniform mesh with 44 nodes, 11 unique nodes, and 10 elements
fix_modify ATC internal_quadrature off
fix_modify ATC control momentum none
#fix_modify ATC consistent_fe_initialization on
fix_modify ATC output counter step
fix_modify ATC output eam_energyFE 1 text binary
ATC: Warning : text output can create _LARGE_ files
ATC: output custom names:
fix_modify ATC material all Au_cubic
dump CONFIG all custom 1 eam_energy.dmp id type x y z
thermo 1
timestep 0 # 1.e-20 # 0
variable e0 equal pe
variable L0 equal ly
run 0
Setting up run ...
ATC: CB stiffness: 11.5362 Einstein freq: 4682.34
ATC: CB stiffness: 11.5362 Einstein freq: 4682.34
ATC: WARNING: all initial conditions for displacement have not been defined and the undefined are assumed zero
ATC: WARNING: all initial conditions for velocity have not been defined and the undefined are assumed zero
Memory usage per processor = 41.8034 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 -1414.8 0 -1414.8 0.022463201
Loop time of 1.12653e-05 on 4 procs for 0 steps with 360 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0 (0)
Outpt time (%) = 0 (0)
Other time (%) = 1.12653e-05 (100)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1184 ave 1184 max 1184 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 3870 ave 3870 max 3870 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 7740 ave 7740 max 7740 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 30960
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
variable pe equal pe-${e0}
variable pe equal pe--1414.8000000636002369
variable dL equal ly-${L0}
variable dL equal ly-40.799999999999997158
variable strain equal v_dL/${L0}
variable strain equal v_dL/40.799999999999997158
variable x equal y[1]
variable x2 equal y[2]
variable v equal vy[1]
thermo_style custom step etotal v_pe ke f_ATC[1] f_ATC[2] v_x v_v v_x2 ly v_dL v_strain
thermo_modify format 2 %15.8g
###############################################################################
log eam_energy.log
run 1
Setting up run ...
Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
0 -1414.8 0 0 0 0 -19.38 0 -19.38 40.8 0 0
1 -1414.8 0 0 0 0 -19.38 0 -19.38 40.8 0 0
Loop time of 0.0163114 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000429571 (2.63356)
Neigh time (%) = 0 (0)
Comm time (%) = 7.16448e-05 (0.439231)
Outpt time (%) = 0.0020842 (12.7775)
Other time (%) = 0.013726 (84.1497)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1184 ave 1184 max 1184 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 3870 ave 3870 max 3870 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 7740 ave 7740 max 7740 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 30960
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0.1 0 units box
fix_modify ATC fix velocity y all 0.1
run 1
Setting up run ...
Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
1 -1414.7633 0 0.036746101 0 0 -19.38 0.1 -19.38 40.8 0 0
2 -1414.7633 0 0.036746101 0.036746101 0 -19.38 0.1 -19.38 40.8 0 0
Loop time of 0.0165565 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.00041306 (2.49485)
Neigh time (%) = 0 (0)
Comm time (%) = 9.04202e-05 (0.546131)
Outpt time (%) = 0.00177175 (10.7012)
Other time (%) = 0.0142813 (86.2578)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1184 ave 1184 max 1184 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 3870 ave 3870 max 3870 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 7740 ave 7740 max 7740 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 30960
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0.2 0 units box
fix_modify ATC fix velocity y all 0.2
run 1
Setting up run ...
Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
2 -1414.653 0 0.1469844 0.036746101 0 -19.38 0.2 -19.38 40.8 0 0
3 -1414.653 0 0.1469844 0.1469844 0 -19.38 0.2 -19.38 40.8 0 0
Loop time of 0.00683266 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000425518 (6.2277)
Neigh time (%) = 0 (0)
Comm time (%) = 8.98838e-05 (1.3155)
Outpt time (%) = 0.00172657 (25.2693)
Other time (%) = 0.00459069 (67.1875)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1184 ave 1184 max 1184 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 3870 ave 3870 max 3870 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 7740 ave 7740 max 7740 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 30960
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
velocity all set 0 0.3 0 units box
fix_modify ATC fix velocity y all 0.3
run 1
Setting up run ...
Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
3 -1414.4693 0 0.33071491 0.1469844 0 -19.38 0.3 -19.38 40.8 0 0
4 -1414.4693 0 0.33071491 0.33071491 0 -19.38 0.3 -19.38 40.8 0 0
Loop time of 0.00679541 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000406027 (5.97502)
Neigh time (%) = 0 (0)
Comm time (%) = 6.47306e-05 (0.952565)
Outpt time (%) = 0.00174576 (25.6903)
Other time (%) = 0.00457889 (67.3821)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1184 ave 1184 max 1184 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 3870 ave 3870 max 3870 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 7740 ave 7740 max 7740 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 30960
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
change_box all y scale 1.01 remap
Changing box ...
orthogonal box = (-6.12 -20.604 -6.12) to (6.12 20.604 6.12)
fix_modify ATC fix displacement y all linear 0 0 0 0 0.01 0 0
ATC: created function : 0 + 0(x-0)+0.01(y-0)+0(z-0)
run 1
Setting up run ...
Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
4 -1414.1262 0.34311553 0.33071491 0.33071491 0 -19.5738 0.3 -19.5738 41.208 0.408 0.01
5 -1414.1262 0.34311553 0.33071491 0.33071491 0.34908704 -19.5738 0.3 -19.5738 41.208 0.408 0.01
Loop time of 0.016504 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000419497 (2.54179)
Neigh time (%) = 0 (0)
Comm time (%) = 8.7738e-05 (0.531615)
Outpt time (%) = 0.0114006 (69.0775)
Other time (%) = 0.00459623 (27.8491)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1184 ave 1184 max 1184 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 3870 ave 3870 max 3870 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 7740 ave 7740 max 7740 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 30960
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
change_box all y scale 1.01 remap
Changing box ...
orthogonal box = (-6.12 -20.81 -6.12) to (6.12 20.81 6.12)
fix_modify ATC fix displacement y all linear 0 0 0 0 0.0201 0 0
ATC: created function : 0 + 0(x-0)+0.0201(y-0)+0(z-0)
run 1
Setting up run ...
Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
5 -1413.1082 1.3610604 0.33071491 0.33071491 0 -19.769538 0.3 -19.769538 41.62008 0.82008 0.0201
6 -1413.1082 1.3610604 0.33071491 0.33071491 1.0612595 -19.769538 0.3 -19.769538 41.62008 0.82008 0.0201
Loop time of 0.0165282 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.000420511 (2.5442)
Neigh time (%) = 0 (0)
Comm time (%) = 8.06451e-05 (0.487924)
Outpt time (%) = 0.00176775 (10.6954)
Other time (%) = 0.0142593 (86.2725)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1184 ave 1184 max 1184 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 3870 ave 3870 max 3870 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 7740 ave 7740 max 7740 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 30960
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
change_box all y scale 1.01 remap
Changing box ...
orthogonal box = (-6.12 -21.0181 -6.12) to (6.12 21.0181 6.12)
fix_modify ATC fix displacement y all linear 0 0 0 0 0.030301 0 0
ATC: created function : 0 + 0(x-0)+0.030301(y-0)+0(z-0)
run 1
Setting up run ...
Memory usage per processor = 41.8034 Mbytes
Step TotEng pe KinEng ATC[1] ATC[2] x v x2 Ly dL strain
6 -1411.4328 3.0364818 0.33071491 0.33071491 0 -19.967233 0.3 -19.967233 42.036281 1.2362808 0.030301
7 -1411.4328 3.0364818 0.33071491 0.33071491 1.7947982 -19.967233 0.3 -19.967233 42.036281 1.2362808 0.030301
Loop time of 0.0168097 on 4 procs for 1 steps with 360 atoms
Pair time (%) = 0.00042206 (2.51081)
Neigh time (%) = 0 (0)
Comm time (%) = 8.73804e-05 (0.519821)
Outpt time (%) = 0.00180143 (10.7166)
Other time (%) = 0.0144988 (86.2527)
Nlocal: 90 ave 90 max 90 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Nghost: 1184 ave 1184 max 1184 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Neighs: 3870 ave 3870 max 3870 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs: 7740 ave 7740 max 7740 min
Histogram: 4 0 0 0 0 0 0 0 0 0
Total # of neighbors = 30960
Ave neighs/atom = 86
Neighbor list builds = 0
Dangerous builds = 0
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