forked from lijiext/lammps
126 lines
4.6 KiB
Groff
126 lines
4.6 KiB
Groff
LAMMPS (19 Sep 2019)
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using 1 OpenMP thread(s) per MPI task
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# GJF-2GJ thermostat
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units metal
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atom_style full
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boundary p p p
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read_data argon.lmp
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orthogonal box = (0 0 0) to (32.146 32.146 32.146)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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864 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 = 0.000315903 secs
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read_data CPU = 0.0653752 secs
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include ff-argon.lmp
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#############################
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#Atoms types - mass - charge#
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#############################
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#@ 1 atom types #!THIS LINE IS NECESSARY DON'T SPEND HOURS FINDING THAT OUT!#
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variable Ar equal 1
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#############
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#Atom Masses#
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#############
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mass ${Ar} 39.903
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mass 1 39.903
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###########################
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#Pair Potentials - Tersoff#
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###########################
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pair_style lj/cubic
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pair_coeff * * 0.0102701 3.42
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velocity all create 10 2357 mom yes dist gaussian
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neighbor 1 bin
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timestep 0.1
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fix lang all langevin 10 10 1 26488 gjf vhalf
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fix nve all nve
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thermo 200
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run 5000
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 6.94072
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ghost atom cutoff = 6.94072
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binsize = 3.47036, bins = 10 10 10
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair lj/cubic, 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/newton
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 6.433 | 6.433 | 6.433 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 11.080228 -56.207655 0 -54.971639 37.215541
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200 9.8046716 -55.127334 0 -54.033608 329.70647
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400 10.174622 -55.09236 0 -53.957366 340.49331
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600 9.9812299 -55.073136 0 -53.959714 345.56477
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800 10.512874 -55.133382 0 -53.960655 330.4996
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1000 9.9587885 -55.118463 0 -54.007545 332.24728
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1200 10.236607 -55.126297 0 -53.984388 330.94998
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1400 10.134679 -55.123075 0 -53.992537 332.15441
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1600 9.8934078 -55.153799 0 -54.050174 323.80795
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1800 10.064966 -55.116698 0 -53.993936 333.59644
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2000 9.6736107 -55.155825 0 -54.076719 321.5129
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2200 10.264537 -55.083943 0 -53.938918 343.02135
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2400 9.5640032 -55.044816 0 -53.977937 351.23099
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2600 9.6581077 -55.069404 0 -53.992028 344.99996
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2800 9.9622575 -55.084151 0 -53.972846 342.6574
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3000 9.8724909 -55.110296 0 -54.009005 334.68094
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3200 10.032027 -55.123576 0 -54.004488 331.89534
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3400 10.221132 -55.128925 0 -53.988742 330.24082
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3600 10.085802 -55.129861 0 -54.004774 330.63601
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3800 10.098545 -55.099093 0 -53.972585 339.61905
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4000 10.000257 -55.117782 0 -54.002238 333.24569
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4200 10.20477 -55.135792 0 -53.997435 329.17565
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4400 10.545132 -55.096369 0 -53.920044 341.04725
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4600 10.376108 -55.127213 0 -53.969743 331.92825
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4800 10.247392 -55.163395 0 -54.020283 322.15219
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5000 9.7753102 -55.073756 0 -53.983305 343.64146
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Loop time of 1.19785 on 4 procs for 5000 steps with 864 atoms
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Performance: 36064.674 ns/day, 0.001 hours/ns, 4174.152 timesteps/s
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88.6% CPU use with 4 MPI tasks x 1 OpenMP threads
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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 | 0.36387 | 0.38652 | 0.44086 | 5.1 | 32.27
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Bond | 0.00028847 | 0.00030833 | 0.000338 | 0.0 | 0.03
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Neigh | 0.033934 | 0.034959 | 0.036917 | 0.6 | 2.92
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Comm | 0.39292 | 0.47821 | 0.52198 | 7.3 | 39.92
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Output | 0.00050343 | 0.0012343 | 0.0023338 | 1.9 | 0.10
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Modify | 0.1605 | 0.17963 | 0.19457 | 2.9 | 15.00
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Other | | 0.117 | | | 9.77
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Nlocal: 216 ave 216 max 216 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 888.75 ave 899 max 876 min
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Histogram: 1 0 1 0 0 0 0 0 0 2
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Neighs: 4536 ave 4737 max 4335 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 18144
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Ave neighs/atom = 21
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Ave special neighs/atom = 0
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Neighbor list builds = 178
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Dangerous builds = 11
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Total wall time: 0:00:01
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