153 lines
6.0 KiB
Groff
153 lines
6.0 KiB
Groff
LAMMPS (2 Apr 2025 - Development - 4dd8c66390-modified)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
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using 1 OpenMP thread(s) per MPI task
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# GJ 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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Reading data file ...
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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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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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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 = 0.002 seconds
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read_data CPU = 0.014 seconds
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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/gjf 10 10 1 26488 vel vfull method 4
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thermo 200
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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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- Langevin GJF methods: doi:10.1007/s10955-024-03345-1
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@Article{gronbech_jensen_2024,
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title = {On the Definition of Velocity in Discrete-Time, Stochastic Langevin Simulations},
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volume = {191},
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number = {10},
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url = {https://doi.org/10.1007/s10955-024-03345-1},
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doi = {10.1007/s10955-024-03345-1},
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urldate = {2024-10-22},
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journal = {J. Stat. Phys.},
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author = {Gronbech-Jensen, Niels},
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year = {2024},
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pages = {137}
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}
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule
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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 = 6.9407173
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ghost atom cutoff = 6.9407173
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binsize = 3.4703587, 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
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 6.427 | 6.427 | 6.427 Mbytes
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Step Temp E_pair E_mol TotEng Press
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0 10 -56.207652 0 -55.092137 33.341103
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200 8.3950866 -55.088994 0 -54.15251 334.90536
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400 8.6408464 -55.090811 0 -54.126912 335.23135
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600 8.3101447 -55.121286 0 -54.194277 325.43222
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800 8.5045003 -55.090513 0 -54.141824 335.05857
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1000 8.7236378 -55.101455 0 -54.12832 331.96596
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1200 8.7063561 -55.109371 0 -54.138164 331.62683
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1400 8.7935957 -55.089763 0 -54.108824 336.89842
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1600 8.454418 -55.105207 0 -54.162104 330.18927
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1800 8.7989267 -55.142078 0 -54.160544 322.47021
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2000 8.7823094 -55.153625 0 -54.173945 318.95028
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2200 8.6201117 -55.11511 0 -54.153524 329.13488
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2400 9.1165215 -55.161069 0 -54.144107 318.48524
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2600 8.7636341 -55.142401 0 -54.164805 322.46493
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2800 8.4876731 -55.111528 0 -54.164715 329.66127
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3000 8.7005957 -55.149445 0 -54.178881 319.92878
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3200 8.1711364 -55.137611 0 -54.226108 322.83713
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3400 8.7172512 -55.143449 0 -54.171026 322.68918
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3600 8.6262526 -55.1002 0 -54.137928 333.02737
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3800 8.1680259 -55.166423 0 -54.255267 313.66684
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4000 8.8340067 -55.121759 0 -54.136312 328.58235
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4200 8.427926 -55.126903 0 -54.186755 324.95528
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4400 8.6352614 -55.193826 0 -54.23055 307.14392
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4600 8.7381405 -55.120503 0 -54.14575 327.73985
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4800 8.3857194 -55.081944 0 -54.146505 337.38629
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5000 8.1179517 -55.162247 0 -54.256677 314.50176
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Loop time of 2.08834 on 4 procs for 5000 steps with 864 atoms
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Performance: 20686.324 ns/day, 0.001 hours/ns, 2394.250 timesteps/s, 2.069 Matom-step/s
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63.4% 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 | 0.53532 | 0.5439 | 0.54781 | 0.7 | 26.04
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Bond | 0.0006347 | 0.00066042 | 0.00068198 | 0.0 | 0.03
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Neigh | 0.10879 | 0.11194 | 0.118 | 1.1 | 5.36
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Comm | 0.94935 | 0.96017 | 0.97155 | 0.8 | 45.98
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Output | 0.0060135 | 0.006061 | 0.0061217 | 0.1 | 0.29
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Modify | 0.2483 | 0.24911 | 0.25049 | 0.2 | 11.93
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Other | | 0.2165 | | | 10.37
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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: 884.25 ave 892 max 875 min
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Histogram: 1 1 0 0 0 0 0 0 0 2
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Neighs: 4535.5 ave 4737 max 4333 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 18142
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Ave neighs/atom = 20.997685
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Ave special neighs/atom = 0
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Neighbor list builds = 280
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Dangerous builds = 0
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Total wall time: 0:00:02
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