123 lines
4.2 KiB
Groff
123 lines
4.2 KiB
Groff
LAMMPS (3 Aug 2022)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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# simple water model with LATTE
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units metal
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atom_style full
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atom_modify sort 0 0.0 # turn off sorting of the coordinates
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read_data data.water
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Reading data file ...
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orthogonal box = (0 0 0) to (6.267 6.267 6.267)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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24 atoms
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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0 = max # of 1-2 neighbors
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0 = max # of 1-3 neighbors
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0 = max # of 1-4 neighbors
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1 = max # of special neighbors
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special bonds CPU = 0.000 seconds
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read_data CPU = 0.001 seconds
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# replicate system if requested
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variable x index 1
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variable y index 1
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variable z index 1
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variable nrep equal v_x*v_y*v_z
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if "${nrep} > 1" then "replicate $x $y $z"
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# initialize system
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velocity all create 0.0 87287 loop geom
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pair_style zero 1.0
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pair_coeff * *
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neighbor 1.0 bin
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neigh_modify every 1 delay 0 check yes
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timestep 0.00025
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fix 1 all nve
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fix 2 all latte
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fix_modify 2 energy yes
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thermo_style custom step temp pe etotal press
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# minimization
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thermo 10
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min_style fire
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minimize 1.0e-4 1.0e-4 500 500
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Generated 0 of 1 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
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ghost atom cutoff = 2
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binsize = 1, bins = 7 7 7
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair zero, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d
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bin: standard
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Parameters for fire:
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dmax delaystep dtgrow dtshrink alpha0 alphashrink tmax tmin integrator halfstepback
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0.1 20 1.1 0.5 0.25 0.99 10 0.02 eulerimplicit yes
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Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes
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Step Temp PotEng TotEng Press
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0 0 -104.95596 -104.95596 48235.442
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10 853.69689 -106.31143 -103.7734 79191.444
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20 1112.0893 -107.2723 -103.96607 82675.468
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30 1897.6249 -108.36769 -102.72608 71447.508
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40 3068.3491 -110.06452 -100.94237 47627.967
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50 3.730935 -110.16042 -110.14932 5913.0643
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60 28.603141 -110.18885 -110.10381 5778.8586
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66 54.717686 -110.21503 -110.05236 5739.5831
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Loop time of 2.48723 on 1 procs for 66 steps with 24 atoms
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99.5% CPU use with 1 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = energy tolerance
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Energy initial, next-to-last, final =
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-104.955957263186 -110.209885831179 -110.215033825672
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Force two-norm initial, final = 19.119006 0.51695213
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Force max component initial, final = 11.775801 0.1663917
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 66 69
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 2.7159e-05 | 2.7159e-05 | 2.7159e-05 | 0.0 | 0.00
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Bond | 3.124e-06 | 3.124e-06 | 3.124e-06 | 0.0 | 0.00
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Neigh | 1.0201e-05 | 1.0201e-05 | 1.0201e-05 | 0.0 | 0.00
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Comm | 0.000109 | 0.000109 | 0.000109 | 0.0 | 0.00
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Output | 0.00010568 | 0.00010568 | 0.00010568 | 0.0 | 0.00
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Modify | 2.4866 | 2.4866 | 2.4866 | 0.0 | 99.98
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Other | | 0.0003552 | | | 0.01
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Nlocal: 24 ave 24 max 24 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 75 ave 75 max 75 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 33 ave 33 max 33 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 33
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Ave neighs/atom = 1.375
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Ave special neighs/atom = 0
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Neighbor list builds = 1
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Dangerous builds = 0
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Total wall time: 0:00:02
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