91 lines
4.7 KiB
Groff
91 lines
4.7 KiB
Groff
LAMMPS (2 Jun 2022)
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# MDI engine script to process a series of evaulate, run, minimize commands
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units lj
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atom_style atomic
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lattice fcc 0.8442
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Lattice spacing in x,y,z = 1.6795962 1.6795962 1.6795962
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region box block 0 1 0 1 0 1
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create_box 1 box
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Created orthogonal box = (0 0 0) to (1.6795962 1.6795962 1.6795962)
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1 by 1 by 3 MPI processor grid
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mass 1 1.0
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pair_style lj/cut 2.5
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pair_coeff 1 1 1.0 1.0 2.5
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neighbor 0.3 bin
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neigh_modify delay 0 every 1 check yes
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fix 1 all nve
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thermo 10
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mdi engine
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delete_atoms group all
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Deleted 0 atoms, new total = 0
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1 by 1 by 3 MPI processor grid
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 2.8
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ghost atom cutoff = 2.8
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binsize = 1.4, bins = 4 4 4
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 -3.9713146 0 -2.4947521 3.1253597
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10 1.2380002 -4.3210346 0 -2.4930499 2.0015258
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20 1.173596 -4.2234559 0 -2.4905682 2.3587731
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30 1.2989994 -4.4124445 0 -2.4943907 1.903698
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40 1.4510255 -4.6467459 0 -2.504216 1.2196259
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50 1.4631454 -4.6641774 0 -2.5037518 1.2838406
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60 1.2694188 -4.3794267 0 -2.5050505 2.4497113
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70 1.3363814 -4.4759884 0 -2.5027378 2.2441463
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80 1.402534 -4.5752515 0 -2.5043224 1.9011715
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90 1.3870321 -4.5512479 0 -2.5032084 2.0040237
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100 1.3635651 -4.5209384 0 -2.5075493 1.9773816
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delete_atoms group all
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Deleted 64 atoms, new total = 0
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1 by 1 by 3 MPI processor grid
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 -4.1934138 0 -2.7168513 0.72358299
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10 1.0170498 -4.2225288 0 -2.7207912 0.7556766
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20 0.92567967 -4.0920979 0 -2.725274 1.2463143
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30 1.0851758 -4.3346599 0 -2.73233 0.53176652
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40 1.2163699 -4.5351986 0 -2.7391524 -0.077915153
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50 1.2305739 -4.5558134 0 -2.7387942 -0.10711153
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60 1.1172288 -4.3979372 0 -2.7482791 0.52752067
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70 1.2228415 -4.5540741 0 -2.7484722 0.11937533
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80 1.1776333 -4.4870195 0 -2.7481704 0.33904864
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90 1.219283 -4.5483185 0 -2.747971 0.17898549
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100 1.2138939 -4.5432229 0 -2.7508327 0.3076354
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delete_atoms group all
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Deleted 64 atoms, new total = 0
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3 by 1 by 1 MPI processor grid
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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Per MPI rank memory allocation (min/avg/max) = 3.07 | 3.07 | 3.071 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 1 -3.8524214 0 -2.3758589 4.6814052
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10 1.3356745 -4.3481612 0 -2.3759544 3.061856
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20 1.1791601 -4.117932 0 -2.3768284 3.8565
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30 1.3435556 -4.3613609 0 -2.3775171 3.0728735
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40 1.5628445 -4.6886004 0 -2.3809628 2.0989245
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50 1.4735556 -4.5569123 0 -2.3811152 2.6364099
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60 1.609387 -4.7581056 0 -2.3817452 1.8988642
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70 1.5014902 -4.5938759 0 -2.3768318 2.458161
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80 1.3763383 -4.4089865 0 -2.3767369 3.0379808
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90 1.498202 -4.5909613 0 -2.3787724 2.5543714
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100 1.43934 -4.5009545 0 -2.375679 3.0923444
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Total wall time: 0:00:00
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