93 lines
3.5 KiB
Groff
93 lines
3.5 KiB
Groff
LAMMPS (27 Oct 2021)
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# monolayer MoS2
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units metal
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boundary p p f
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processors * * 1
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atom_style atomic
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read_data single_layer_MoS2.data
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Reading data file ...
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triclinic box = (0.0000000 0.0000000 -100.00000) to (51.152320 44.299209 100.00000) with tilt (25.576160 0.0000000 0.0000000)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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768 atoms
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read_data CPU = 0.043 seconds
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mass * 32.065 # mass of sulphur atom , uint: a.u.=1.66X10^(-27)kg
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mass 1 95.94 # mass of molebdenum atom , uint: a.u.=1.66X10^(-27)kg
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########################## Define potentials ################################
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pair_style sw/mod maxdelcs 0.25 0.35
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pair_coeff * * tmd.sw.mod Mo S S
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Reading sw potential file tmd.sw.mod with DATE: 2018-03-26
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#########################################################################
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### Simulation settings ####
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timestep 0.001
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velocity all create 300.0 12345
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############################
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# Output
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thermo 500
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thermo_style custom step etotal pe ke temp
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thermo_modify lost warn
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###### Run molecular dynamics ######
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fix thermostat all nve
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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 = 5.158796
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ghost atom cutoff = 5.158796
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binsize = 2.579398, bins = 30 18 78
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair sw/mod, perpetual
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attributes: full, newton on
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pair build: full/bin/atomonly
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stencil: full/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 3.466 | 3.466 | 3.466 Mbytes
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Step TotEng PotEng KinEng Temp
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0 -899.28605 -929.02881 29.742759 300
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500 -899.28626 -922.45519 23.168929 233.69313
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1000 -899.29247 -925.86547 26.573002 268.02828
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1500 -899.27957 -916.95478 17.675214 178.28084
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2000 -899.28171 -918.38728 19.105573 192.70814
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2500 -899.28732 -922.50423 23.21691 234.17709
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3000 -899.28195 -918.74112 19.459174 196.27473
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3500 -899.27944 -918.03105 18.751604 189.13784
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4000 -899.28397 -920.50737 21.223397 214.06955
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4500 -899.28386 -919.79154 20.507685 206.85053
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5000 -899.28077 -918.78947 19.508698 196.77425
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Loop time of 5.84317 on 1 procs for 5000 steps with 768 atoms
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Performance: 73.932 ns/day, 0.325 hours/ns, 855.700 timesteps/s
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99.8% CPU use with 1 MPI tasks x no 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 | 5.6796 | 5.6796 | 5.6796 | 0.0 | 97.20
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.026354 | 0.026354 | 0.026354 | 0.0 | 0.45
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Output | 0.0014959 | 0.0014959 | 0.0014959 | 0.0 | 0.03
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Modify | 0.090437 | 0.090437 | 0.090437 | 0.0 | 1.55
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Other | | 0.04524 | | | 0.77
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Nlocal: 768.000 ave 768 max 768 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 354.000 ave 354 max 354 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0.00000 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: 20480.0 ave 20480 max 20480 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 20480
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Ave neighs/atom = 26.666667
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:06
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