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 1 by 1 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 = 0.000150019 secs
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read_data CPU = 0.001946 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 vfull
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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) = 6.875 | 6.875 | 6.875 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 11.080223 -56.207655 0 -54.97164 37.215524
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200 8.2588471 -55.073602 0 -54.152316 339.80416
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400 8.1427292 -55.072244 0 -54.16391 338.91883
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600 8.7595618 -55.066739 0 -54.089596 344.25426
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800 8.550633 -55.148315 0 -54.194479 318.9385
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1000 8.5394337 -55.125709 0 -54.173122 326.59471
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1200 8.565973 -55.114892 0 -54.159345 328.5193
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1400 8.2092914 -55.109233 0 -54.193475 329.56161
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1600 8.209495 -55.138161 0 -54.22238 321.39971
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1800 8.4039924 -55.13355 0 -54.196072 322.64214
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2000 8.4548937 -55.062994 0 -54.119838 343.29888
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2200 8.3775139 -55.13364 0 -54.199116 323.63744
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2400 8.537332 -55.163702 0 -54.21135 315.62864
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2600 8.672488 -55.112054 0 -54.144625 330.1106
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2800 8.3000218 -55.147275 0 -54.221396 318.73112
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3000 8.3552421 -55.135164 0 -54.203124 323.53075
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3200 8.4126798 -55.135753 0 -54.197306 321.48817
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3400 8.4986413 -55.135408 0 -54.187372 323.42951
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3600 8.38431 -55.103932 0 -54.16865 330.68929
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3800 8.8262454 -55.103648 0 -54.119067 332.97779
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4000 7.9658136 -55.120402 0 -54.231803 324.9595
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4200 8.2265544 -55.129011 0 -54.211327 323.87069
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4400 8.1253738 -55.153089 0 -54.246691 316.304
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4600 8.2010823 -55.124053 0 -54.20921 325.98402
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4800 8.5512149 -55.075877 0 -54.121976 338.30137
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5000 8.4737659 -55.158604 0 -54.213343 316.22418
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Loop time of 2.73236 on 1 procs for 5000 steps with 864 atoms
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Performance: 15810.507 ns/day, 0.002 hours/ns, 1829.920 timesteps/s
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99.7% CPU use with 1 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 | 1.4262 | 1.4262 | 1.4262 | 0.0 | 52.20
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Bond | 0.00042836 | 0.00042836 | 0.00042836 | 0.0 | 0.02
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Neigh | 0.12819 | 0.12819 | 0.12819 | 0.0 | 4.69
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Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 2.15
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Output | 0.00047283 | 0.00047283 | 0.00047283 | 0.0 | 0.02
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Modify | 1.0924 | 1.0924 | 1.0924 | 0.0 | 39.98
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Other | | 0.02605 | | | 0.95
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Nlocal: 864 ave 864 max 864 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1593 ave 1593 max 1593 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 18143 ave 18143 max 18143 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 18143
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Ave neighs/atom = 20.9988
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Ave special neighs/atom = 0
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Neighbor list builds = 158
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Dangerous builds = 5
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Total wall time: 0:00:02
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