103 lines
4.1 KiB
Groff
103 lines
4.1 KiB
Groff
LAMMPS (29 Aug 2024 - Development - patch_29Aug2024-512-g13c57ab9b5)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98)
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using 1 OpenMP thread(s) per MPI task
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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 0 -100) to (51.15232 44.299209 100) with tilt (25.57616 0 0)
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WARNING: Triclinic box skew is large. LAMMPS will run inefficiently. (src/domain.cpp:221)
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2 by 2 by 1 MPI processor grid
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reading atoms ...
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768 atoms
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read_data CPU = 0.003 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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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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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 = 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) = 3.165 | 3.165 | 3.165 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 0.595509 on 4 procs for 5000 steps with 768 atoms
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Performance: 725.430 ns/day, 0.033 hours/ns, 8396.182 timesteps/s, 6.448 Matom-step/s
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99.9% 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 | 0.4603 | 0.49732 | 0.54269 | 4.2 | 83.51
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.03293 | 0.078347 | 0.11558 | 10.6 | 13.16
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Output | 0.00010079 | 0.00010935 | 0.00012827 | 0.0 | 0.02
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Modify | 0.0073413 | 0.0082665 | 0.0091767 | 0.7 | 1.39
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Other | | 0.01146 | | | 1.92
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Nlocal: 192 ave 194 max 190 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Nghost: 194 ave 196 max 192 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 5120 ave 5170 max 5070 min
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Histogram: 1 0 0 0 0 2 0 0 0 1
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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: 0:00:00
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