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 = 0.000147804 secs
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read_data CPU = 0.00194898 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) = 6.5 | 6.5 | 6.5 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 9.8808568 -55.073602 0 -53.971378 345.62207
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400 9.8712816 -55.072244 0 -53.971088 345.11889
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600 10.528988 -55.066739 0 -53.892214 350.60093
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800 10.167171 -55.148315 0 -54.014152 324.73679
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1000 10.029026 -55.125709 0 -54.006956 331.93766
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1200 10.194424 -55.114892 0 -53.977688 334.36032
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1400 9.3473846 -55.109233 0 -54.066518 333.64378
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1600 9.7774071 -55.138161 0 -54.047477 327.02358
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1800 9.9814275 -55.13355 0 -54.020107 328.30017
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2000 10.2515 -55.062994 0 -53.919424 349.74304
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2200 9.8126922 -55.13364 0 -54.039019 328.78521
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2400 10.044314 -55.163702 0 -54.043244 321.03397
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2600 10.543316 -55.112054 0 -53.935932 336.82099
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2800 9.7874375 -55.147275 0 -54.055472 324.06626
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3000 9.7703821 -55.135164 0 -54.045263 328.60665
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3200 10.141958 -55.135753 0 -54.004402 327.69084
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3400 10.160576 -55.135408 0 -54.00198 329.39063
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3600 10.044652 -55.103932 0 -53.983436 336.64469
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3800 10.662403 -55.103648 0 -53.914241 339.56382
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4000 9.2921047 -55.120402 0 -54.083853 329.71671
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4200 9.8744553 -55.129011 0 -54.027501 329.78147
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4400 9.4085964 -55.153089 0 -54.103546 320.90673
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4600 9.5463801 -55.124053 0 -54.05914 330.80941
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4800 10.223884 -55.075877 0 -53.935387 344.30099
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5000 9.6243338 -55.158604 0 -54.084996 320.3511
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Loop time of 2.29551 on 1 procs for 5000 steps with 864 atoms
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Performance: 18819.358 ns/day, 0.001 hours/ns, 2178.166 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 | 1.4393 | 1.4393 | 1.4393 | 0.0 | 62.70
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Bond | 0.0004441 | 0.0004441 | 0.0004441 | 0.0 | 0.02
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Neigh | 0.12136 | 0.12136 | 0.12136 | 0.0 | 5.29
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Comm | 0.059342 | 0.059342 | 0.059342 | 0.0 | 2.59
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Output | 0.00046968 | 0.00046968 | 0.00046968 | 0.0 | 0.02
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Modify | 0.64937 | 0.64937 | 0.64937 | 0.0 | 28.29
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Other | | 0.02522 | | | 1.10
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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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