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boundary p p p
units metal
timestep 0.001
lattice fcc 3.52
Lattice spacing in x,y,z = 3.52 3.52 3.52
region box block 0 20 0 20 0 20
create_box 1 box
Created orthogonal box = (0 0 0) to (70.4 70.4 70.4)
2 by 2 by 4 MPI processor grid
create_atoms 1 box
Created 32000 atoms
pair_style none
mass * 58.71
atom_modify sort 0 0
compute XRD all xrd 1.541838 Ni 2Theta 40 80 c 2 2 2 LP 1 echo
compute SAED all saed 0.0251 Ni Kmax 0.85 Zone 1 0 0 c 0.025 0.025 0.025 dR_Ewald 0.05 echo manual
fix 1 all ave/histo 1 1 1 40 80 200 c_XRD[1] weights c_XRD[2] mode vector file $A.hist.xrd
fix 1 all ave/histo 1 1 1 40 80 200 c_XRD[1] weights c_XRD[2] mode vector file bulkNi.hist.xrd
fix 2 all saed/vtk 1 1 1 c_SAED file $A_001.saed
fix 2 all saed/vtk 1 1 1 c_SAED file bulkNi_001.saed
dump 1 all custom 1 $A.dump id x y z
dump 1 all custom 1 bulkNi.dump id x y z
run 0
Memory usage per processor = 9.6642 Mbytes
Step Temp E_pair E_mol TotEng Press
0 0 0 0 0 0
Loop time of 1.30087e-05 on 16 procs for 0 steps with 32000 atoms
Pair time (%) = 0 (0)
Neigh time (%) = 0 (0)
Comm time (%) = 0 (0)
Outpt time (%) = 0 (0)
Other time (%) = 1.30087e-05 (100)
Nlocal: 2000 ave 2200 max 1800 min
Histogram: 4 0 0 0 0 8 0 0 0 4
Nghost: 370.75 ave 426 max 226 min
Histogram: 4 0 0 0 0 0 0 0 4 8
Neighs: 0 ave 0 max 0 min
Histogram: 16 0 0 0 0 0 0 0 0 0
Total # of neighbors = 0
Ave neighs/atom = 0
Neighbor list builds = 0
Dangerous builds = 0
unfix 1
unfix 2
uncompute XRD
uncompute SAED
Please see the log.cite file for references relevant to this simulation
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