111 lines
4.1 KiB
Groff
111 lines
4.1 KiB
Groff
LAMMPS (30 Apr 2019)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
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using 1 OpenMP thread(s) per MPI task
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# Define unit set and class of atomic model
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units metal
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atom_style molecular
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# BC
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boundary p p s
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# read config
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read_data data.C
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triclinic box = (0 0 0) to (24.65 21.3475 30) with tilt (12.325 0 0)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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400 atoms
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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 = 0.000912905 secs
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read_data CPU = 0.00252986 secs
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# potential
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pair_style hybrid/overlay drip rebo
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pair_coeff * * drip C.drip C
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Reading potential file C.drip with DATE: 2019-04-19
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pair_coeff * * rebo CH.rebo C
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Reading potential file CH.rebo with DATE: 2018-7-3
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compute peratom all pe/atom
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# set what thermodynamic information to print to log
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thermo 10 # print every 1 timestep
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# set what information to write to dump file
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dump id all custom 1 lammps.dump id type x y z fx fy fz c_peratom
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dump_modify id every 10 format line "%d %d %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e %13.5e"
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dump_modify id sort id
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# minimize energy
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minimize 1.0e-15 1.0e-15 100 100
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WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168)
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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 = 17.7
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ghost atom cutoff = 17.7
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binsize = 8.85, bins = 5 3 1
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair drip, perpetual
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attributes: full, newton on, ghost
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pair build: full/bin/ghost
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stencil: full/ghost/bin/3d
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bin: standard
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(2) pair rebo, perpetual, copy from (1)
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attributes: full, newton on, ghost
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 12.21 | 12.21 | 12.21 Mbytes
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Step Temp E_pair E_mol TotEng Press Volume
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0 0 -2941.0549 0 -2941.0549 -52204.715 2052.0534
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10 0 -2966.9787 0 -2966.9787 -29717.01 2052.0534
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20 0 -2967.0695 0 -2967.0695 -29614.636 2052.0534
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30 0 -2967.0859 0 -2967.0859 -29867.385 2052.0534
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40 0 -2967.0888 0 -2967.0888 -29997.486 2052.0534
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50 0 -2967.0896 0 -2967.0896 -30072.387 2052.0534
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51 0 -2967.0896 0 -2967.0896 -30076.548 2052.0534
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Loop time of 2.93337 on 1 procs for 51 steps with 400 atoms
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99.8% CPU use with 1 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = max force evaluations
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Energy initial, next-to-last, final =
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-2941.05486197 -2967.08958376 -2967.08962073
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Force two-norm initial, final = 35.5666 0.0471918
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Force max component initial, final = 6.23617 0.0050012
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Final line search alpha, max atom move = 1 0.0050012
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Iterations, force evaluations = 51 101
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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 | 2.9239 | 2.9239 | 2.9239 | 0.0 | 99.68
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Bond | 1.2398e-05 | 1.2398e-05 | 1.2398e-05 | 0.0 | 0.00
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.0010808 | 0.0010808 | 0.0010808 | 0.0 | 0.04
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Output | 0.0059283 | 0.0059283 | 0.0059283 | 0.0 | 0.20
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.002466 | | | 0.08
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Nlocal: 400 ave 400 max 400 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 2357 ave 2357 max 2357 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 294122 ave 294122 max 294122 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 294122
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Ave neighs/atom = 735.305
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Ave special neighs/atom = 0
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:03
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