updated examples
This commit is contained in:
phankl
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237628
examples/PACKAGES/mesont/data.film_mesocnt
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237628
examples/PACKAGES/mesont/data.film_mesocnt
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@ -1,38 +0,0 @@
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#Initialisation
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units nano
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dimension 3
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boundary p p p
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atom_style full
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comm_modify cutoff 11.0
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neighbor 7.80 bin
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newton on
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#Read data
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read_data cnt.data
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replicate 1 2 2
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#Force field
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bond_style harmonic
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bond_coeff 1 268896.77 2.0
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angle_style harmonic
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angle_coeff 1 46562.17 180.0
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pair_style mesocnt
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pair_coeff * * C_10_10.mesocnt
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#Output
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thermo 1000
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dump xyz all xyz 1000 cnt.xyz
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#Simulation setup
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timestep 1.0e-05
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#Nose-Hoover thermostat
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fix nvt all nvt temp 300 300 0.001
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run 10000
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47
examples/PACKAGES/mesont/in.film_mesocnt
Normal file
47
examples/PACKAGES/mesont/in.film_mesocnt
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@ -0,0 +1,47 @@
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# initialisation
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units metal
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dimension 3
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boundary p p s
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atom_style full
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special_bonds lj 1 1 1
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neigh_modify every 5 delay 0 check yes
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newton on
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read_data data.film_mesocnt
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# force field
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bond_style mesocnt
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bond_coeff 1 C 10 10 10
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angle_style mesocnt
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angle_coeff 1 buckling C 10 10 10
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pair_style mesocnt 30 chain
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pair_coeff * * C_10_10.mesocnt 1
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# output
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thermo 100
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compute epair all pe pair
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compute ebond all pe bond
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compute eangle all pe angle
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compute epair_atom all pe/atom pair
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compute ebond_atom all pe/atom bond
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compute eangle_atom all pe/atom angle
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fix angle_mesocnt_buckled all property/atom i_buckled ghost yes
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thermo_style custom step time cpu temp etotal ke pe c_ebond c_eangle c_epair
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dump custom all custom 1000 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
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# simulation setup
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velocity all create 600.0 2022
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timestep 0.01
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fix nvt all nvt temp 300.0 300.0 1
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run 100
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118
examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.1
Normal file
118
examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.1
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@ -0,0 +1,118 @@
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LAMMPS (3 Aug 2022)
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# initialisation
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units metal
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dimension 3
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boundary p p s
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atom_style full
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special_bonds lj 1 1 1
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neigh_modify every 5 delay 0 check yes
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newton on
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read_data data.film_mesocnt
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Reading data file ...
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orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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79596 atoms
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scanning bonds ...
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1 = max bonds/atom
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scanning angles ...
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1 = max angles/atom
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reading bonds ...
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79200 bonds
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reading angles ...
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78804 angles
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 1 1 1
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special bond factors coul: 0 0 0
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2 = max # of 1-2 neighbors
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2 = max # of 1-3 neighbors
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4 = max # of 1-4 neighbors
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6 = max # of special neighbors
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special bonds CPU = 0.012 seconds
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read_data CPU = 0.158 seconds
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# force field
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bond_style mesocnt
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bond_coeff 1 C 10 10 10
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angle_style mesocnt
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angle_coeff 1 buckling C 10 10 10
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pair_style mesocnt 30 chain
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pair_coeff * * C_10_10.mesocnt 1
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Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
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# output
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thermo 100
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compute epair all pe pair
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compute ebond all pe bond
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compute eangle all pe angle
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||||||
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compute epair_atom all pe/atom pair
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compute ebond_atom all pe/atom bond
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compute eangle_atom all pe/atom angle
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||||||
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fix angle_mesocnt_buckled all property/atom i_buckled ghost yes
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||||||
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|
||||||
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thermo_style custom step time cpu temp etotal ke pe c_ebond c_eangle c_epair
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||||||
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dump custom all custom 1000 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
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# simulation setup
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||||||
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|
||||||
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velocity all create 600.0 2022
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timestep 0.01
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||||||
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fix nvt all nvt temp 300.0 300.0 1
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||||||
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||||||
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run 100
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Neighbor list info ...
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update: every = 5 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 = 32
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ghost atom cutoff = 32
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binsize = 16, bins = 313 313 6
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair mesocnt, perpetual
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attributes: full, newton on
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pair build: full/bin
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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) = 58.03 | 58.03 | 58.03 Mbytes
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Step Time CPU Temp TotEng KinEng PotEng c_ebond c_eangle c_epair
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0 0 0 600 1355.9473 6173.0767 -4817.1294 28.668731 21.29199 -4867.0901
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100 1 3.0380832 322.67058 1292.7084 3319.7837 -2027.0754 1107.8055 2092.5049 -5227.3858
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Loop time of 3.03811 on 1 procs for 100 steps with 79596 atoms
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Performance: 28.439 ns/day, 0.844 hours/ns, 32.915 timesteps/s
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99.2% 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 | 2.5683 | 2.5683 | 2.5683 | 0.0 | 84.53
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Bond | 0.2957 | 0.2957 | 0.2957 | 0.0 | 9.73
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Neigh | 0.057597 | 0.057597 | 0.057597 | 0.0 | 1.90
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Comm | 0.0020917 | 0.0020917 | 0.0020917 | 0.0 | 0.07
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Output | 0.00011104 | 0.00011104 | 0.00011104 | 0.0 | 0.00
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Modify | 0.10993 | 0.10993 | 0.10993 | 0.0 | 3.62
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Other | | 0.004415 | | | 0.15
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Nlocal: 79596 ave 79596 max 79596 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1935 ave 1935 max 1935 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 0 ave 0 max 0 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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||||||
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FullNghs: 659576 ave 659576 max 659576 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 659576
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Ave neighs/atom = 8.2865471
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Ave special neighs/atom = 5.9402985
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Neighbor list builds = 2
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Dangerous builds = 0
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Total wall time: 0:00:04
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||||||
118
examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.4
Normal file
118
examples/PACKAGES/mesont/log.29Aug2022.film_mesocnt.g++.4
Normal file
@ -0,0 +1,118 @@
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|||||||
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LAMMPS (3 Aug 2022)
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||||||
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# initialisation
|
||||||
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|
||||||
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units metal
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||||||
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dimension 3
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||||||
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boundary p p s
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||||||
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atom_style full
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||||||
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special_bonds lj 1 1 1
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||||||
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neigh_modify every 5 delay 0 check yes
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||||||
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newton on
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||||||
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|
||||||
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read_data data.film_mesocnt
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||||||
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Reading data file ...
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||||||
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orthogonal box = (-2500 -2500 -300) to (2500 2500 402.42)
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||||||
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2 by 2 by 1 MPI processor grid
|
||||||
|
reading atoms ...
|
||||||
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79596 atoms
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||||||
|
scanning bonds ...
|
||||||
|
1 = max bonds/atom
|
||||||
|
scanning angles ...
|
||||||
|
1 = max angles/atom
|
||||||
|
reading bonds ...
|
||||||
|
79200 bonds
|
||||||
|
reading angles ...
|
||||||
|
78804 angles
|
||||||
|
Finding 1-2 1-3 1-4 neighbors ...
|
||||||
|
special bond factors lj: 1 1 1
|
||||||
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special bond factors coul: 0 0 0
|
||||||
|
2 = max # of 1-2 neighbors
|
||||||
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2 = max # of 1-3 neighbors
|
||||||
|
4 = max # of 1-4 neighbors
|
||||||
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6 = max # of special neighbors
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||||||
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special bonds CPU = 0.005 seconds
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read_data CPU = 0.154 seconds
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# force field
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||||||
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|
||||||
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bond_style mesocnt
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bond_coeff 1 C 10 10 10
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||||||
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|
||||||
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angle_style mesocnt
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||||||
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angle_coeff 1 buckling C 10 10 10
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||||||
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|
||||||
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pair_style mesocnt 30 chain
|
||||||
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pair_coeff * * C_10_10.mesocnt 1
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||||||
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Reading mesocnt potential file C_10_10.mesocnt with DATE: 2022-07-12
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||||||
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|
||||||
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# output
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||||||
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|
||||||
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thermo 100
|
||||||
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|
||||||
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compute epair all pe pair
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||||||
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compute ebond all pe bond
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||||||
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compute eangle all pe angle
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||||||
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|
||||||
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compute epair_atom all pe/atom pair
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||||||
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compute ebond_atom all pe/atom bond
|
||||||
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compute eangle_atom all pe/atom angle
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||||||
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|
||||||
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fix angle_mesocnt_buckled all property/atom i_buckled ghost yes
|
||||||
|
|
||||||
|
thermo_style custom step time cpu temp etotal ke pe c_ebond c_eangle c_epair
|
||||||
|
dump custom all custom 1000 film_mesocnt.lmp id mol type x y z c_ebond_atom c_eangle_atom c_epair_atom i_buckled
|
||||||
|
|
||||||
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# simulation setup
|
||||||
|
|
||||||
|
velocity all create 600.0 2022
|
||||||
|
timestep 0.01
|
||||||
|
fix nvt all nvt temp 300.0 300.0 1
|
||||||
|
|
||||||
|
run 100
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||||||
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Neighbor list info ...
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||||||
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update: every = 5 steps, delay = 0 steps, check = yes
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||||||
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max neighbors/atom: 2000, page size: 100000
|
||||||
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master list distance cutoff = 32
|
||||||
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ghost atom cutoff = 32
|
||||||
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binsize = 16, bins = 313 313 6
|
||||||
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
||||||
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(1) pair mesocnt, perpetual
|
||||||
|
attributes: full, newton on
|
||||||
|
pair build: full/bin
|
||||||
|
stencil: full/bin/3d
|
||||||
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bin: standard
|
||||||
|
Per MPI rank memory allocation (min/avg/max) = 21.56 | 21.57 | 21.6 Mbytes
|
||||||
|
Step Time CPU Temp TotEng KinEng PotEng c_ebond c_eangle c_epair
|
||||||
|
0 0 0 600 1355.9473 6173.0767 -4817.1294 28.668731 21.29199 -4867.0901
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||||||
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100 1 0.92993546 322.71889 1293.8436 3320.2808 -2026.4371 1107.7962 2093.0006 -5227.234
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||||||
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Loop time of 0.929957 on 4 procs for 100 steps with 79596 atoms
|
||||||
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|
||||||
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Performance: 92.908 ns/day, 0.258 hours/ns, 107.532 timesteps/s
|
||||||
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98.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||||
|
|
||||||
|
MPI task timing breakdown:
|
||||||
|
Section | min time | avg time | max time |%varavg| %total
|
||||||
|
---------------------------------------------------------------
|
||||||
|
Pair | 0.58144 | 0.67551 | 0.78613 | 9.0 | 72.64
|
||||||
|
Bond | 0.072245 | 0.077166 | 0.085344 | 1.8 | 8.30
|
||||||
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Neigh | 0.016299 | 0.016303 | 0.016308 | 0.0 | 1.75
|
||||||
|
Comm | 0.011498 | 0.13156 | 0.23472 | 22.2 | 14.15
|
||||||
|
Output | 6.3584e-05 | 6.9594e-05 | 8.0167e-05 | 0.0 | 0.01
|
||||||
|
Modify | 0.020663 | 0.026031 | 0.028517 | 1.9 | 2.80
|
||||||
|
Other | | 0.003318 | | | 0.36
|
||||||
|
|
||||||
|
Nlocal: 19899 ave 21952 max 18667 min
|
||||||
|
Histogram: 1 1 0 1 0 0 0 0 0 1
|
||||||
|
Nghost: 1000.75 ave 1070 max 947 min
|
||||||
|
Histogram: 1 0 0 1 1 0 0 0 0 1
|
||||||
|
Neighs: 0 ave 0 max 0 min
|
||||||
|
Histogram: 4 0 0 0 0 0 0 0 0 0
|
||||||
|
FullNghs: 164894 ave 187180 max 151353 min
|
||||||
|
Histogram: 1 0 2 0 0 0 0 0 0 1
|
||||||
|
|
||||||
|
Total # of neighbors = 659576
|
||||||
|
Ave neighs/atom = 8.2865471
|
||||||
|
Ave special neighs/atom = 5.9402985
|
||||||
|
Neighbor list builds = 2
|
||||||
|
Dangerous builds = 0
|
||||||
|
Total wall time: 0:00:02
|
||||||
@ -1,126 +0,0 @@
|
|||||||
LAMMPS (09 Jan 2020)
|
|
||||||
#Initialisation
|
|
||||||
|
|
||||||
units nano
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
atom_style full
|
|
||||||
comm_modify cutoff 11.0
|
|
||||||
neighbor 7.80 bin
|
|
||||||
newton on
|
|
||||||
|
|
||||||
#Read data
|
|
||||||
|
|
||||||
read_data cnt.data
|
|
||||||
orthogonal box = (0 0 0) to (600 600 60)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
reading atoms ...
|
|
||||||
500 atoms
|
|
||||||
scanning bonds ...
|
|
||||||
1 = max bonds/atom
|
|
||||||
scanning angles ...
|
|
||||||
1 = max angles/atom
|
|
||||||
reading bonds ...
|
|
||||||
498 bonds
|
|
||||||
reading angles ...
|
|
||||||
496 angles
|
|
||||||
2 = max # of 1-2 neighbors
|
|
||||||
2 = max # of 1-3 neighbors
|
|
||||||
4 = max # of 1-4 neighbors
|
|
||||||
6 = max # of special neighbors
|
|
||||||
special bonds CPU = 0.000180006 secs
|
|
||||||
read_data CPU = 0.00125766 secs
|
|
||||||
replicate 1 2 2
|
|
||||||
orthogonal box = (0 0 0) to (600 1200 120)
|
|
||||||
1 by 1 by 1 MPI processor grid
|
|
||||||
2000 atoms
|
|
||||||
1992 bonds
|
|
||||||
1984 angles
|
|
||||||
2 = max # of 1-2 neighbors
|
|
||||||
2 = max # of 1-3 neighbors
|
|
||||||
4 = max # of 1-4 neighbors
|
|
||||||
6 = max # of special neighbors
|
|
||||||
special bonds CPU = 0.00054121 secs
|
|
||||||
replicate CPU = 0.000902414 secs
|
|
||||||
|
|
||||||
#Force field
|
|
||||||
|
|
||||||
bond_style harmonic
|
|
||||||
bond_coeff 1 268896.77 2.0
|
|
||||||
|
|
||||||
angle_style harmonic
|
|
||||||
angle_coeff 1 46562.17 180.0
|
|
||||||
|
|
||||||
pair_style mesocnt
|
|
||||||
pair_coeff * * 10_10.cnt
|
|
||||||
Reading potential file 10_10.cnt with DATE: 2020-01-13
|
|
||||||
|
|
||||||
#Output
|
|
||||||
|
|
||||||
thermo 1000
|
|
||||||
dump xyz all xyz 1000 cnt.xyz
|
|
||||||
|
|
||||||
#Simulation setup
|
|
||||||
|
|
||||||
timestep 1.0e-05
|
|
||||||
|
|
||||||
#Nose-Hoover thermostat
|
|
||||||
fix nvt all nvt temp 300 300 0.001
|
|
||||||
run 10000
|
|
||||||
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 1 steps, delay 10 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 10.177
|
|
||||||
ghost atom cutoff = 11
|
|
||||||
binsize = 5.0885, bins = 118 236 24
|
|
||||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
||||||
(1) pair mesocnt, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 11.21 | 11.21 | 11.21 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 0 -4632.0136 5.7939238e-17 -4632.0136 -0.00015032304
|
|
||||||
1000 298.82235 -19950.274 13208.089 5628.7024 -0.0056205182
|
|
||||||
2000 300.43933 -28320.212 11980.296 -3902.0877 -0.0045324757
|
|
||||||
3000 300.4263 -36049.855 11338.405 -12274.161 -0.0018833539
|
|
||||||
4000 299.13368 -43471.21 11926.882 -19160.553 -0.00043030866
|
|
||||||
5000 293.77858 -50083.893 12334.927 -25586.884 -0.0015653738
|
|
||||||
6000 296.4851 -56330.135 12325.63 -31730.376 -0.0012795986
|
|
||||||
7000 298.20879 -62120.359 12582.297 -37192.574 -0.0013845796
|
|
||||||
8000 299.45547 -67881.692 13058.926 -42425.669 -0.00021100885
|
|
||||||
9000 301.82622 -73333.698 13598.257 -47240.197 -0.0006009197
|
|
||||||
10000 307.16873 -78292.306 13818.929 -51756.96 -0.0005609903
|
|
||||||
Loop time of 4.0316 on 1 procs for 10000 steps with 2000 atoms
|
|
||||||
|
|
||||||
Performance: 2143.072 ns/day, 0.011 hours/ns, 2480.408 timesteps/s
|
|
||||||
99.9% CPU use with 1 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 2.5955 | 2.5955 | 2.5955 | 0.0 | 64.38
|
|
||||||
Bond | 1.1516 | 1.1516 | 1.1516 | 0.0 | 28.57
|
|
||||||
Neigh | 0.001163 | 0.001163 | 0.001163 | 0.0 | 0.03
|
|
||||||
Comm | 0.0019577 | 0.0019577 | 0.0019577 | 0.0 | 0.05
|
|
||||||
Output | 0.020854 | 0.020854 | 0.020854 | 0.0 | 0.52
|
|
||||||
Modify | 0.21637 | 0.21637 | 0.21637 | 0.0 | 5.37
|
|
||||||
Other | | 0.04409 | | | 1.09
|
|
||||||
|
|
||||||
Nlocal: 2000 ave 2000 max 2000 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Nghost: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 13320 ave 13320 max 13320 min
|
|
||||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
|
||||||
|
|
||||||
Total # of neighbors = 13320
|
|
||||||
Ave neighs/atom = 6.66
|
|
||||||
Ave special neighs/atom = 5.952
|
|
||||||
Neighbor list builds = 1
|
|
||||||
Dangerous builds = 0
|
|
||||||
Total wall time: 0:00:05
|
|
||||||
@ -1,126 +0,0 @@
|
|||||||
LAMMPS (09 Jan 2020)
|
|
||||||
#Initialisation
|
|
||||||
|
|
||||||
units nano
|
|
||||||
dimension 3
|
|
||||||
boundary p p p
|
|
||||||
atom_style full
|
|
||||||
comm_modify cutoff 11.0
|
|
||||||
neighbor 7.80 bin
|
|
||||||
newton on
|
|
||||||
|
|
||||||
#Read data
|
|
||||||
|
|
||||||
read_data cnt.data
|
|
||||||
orthogonal box = (0 0 0) to (600 600 60)
|
|
||||||
2 by 2 by 1 MPI processor grid
|
|
||||||
reading atoms ...
|
|
||||||
500 atoms
|
|
||||||
scanning bonds ...
|
|
||||||
1 = max bonds/atom
|
|
||||||
scanning angles ...
|
|
||||||
1 = max angles/atom
|
|
||||||
reading bonds ...
|
|
||||||
498 bonds
|
|
||||||
reading angles ...
|
|
||||||
496 angles
|
|
||||||
2 = max # of 1-2 neighbors
|
|
||||||
2 = max # of 1-3 neighbors
|
|
||||||
4 = max # of 1-4 neighbors
|
|
||||||
6 = max # of special neighbors
|
|
||||||
special bonds CPU = 0.000354767 secs
|
|
||||||
read_data CPU = 0.00286365 secs
|
|
||||||
replicate 1 2 2
|
|
||||||
orthogonal box = (0 0 0) to (600 1200 120)
|
|
||||||
1 by 4 by 1 MPI processor grid
|
|
||||||
2000 atoms
|
|
||||||
1992 bonds
|
|
||||||
1984 angles
|
|
||||||
2 = max # of 1-2 neighbors
|
|
||||||
2 = max # of 1-3 neighbors
|
|
||||||
4 = max # of 1-4 neighbors
|
|
||||||
6 = max # of special neighbors
|
|
||||||
special bonds CPU = 0.00019598 secs
|
|
||||||
replicate CPU = 0.00055337 secs
|
|
||||||
|
|
||||||
#Force field
|
|
||||||
|
|
||||||
bond_style harmonic
|
|
||||||
bond_coeff 1 268896.77 2.0
|
|
||||||
|
|
||||||
angle_style harmonic
|
|
||||||
angle_coeff 1 46562.17 180.0
|
|
||||||
|
|
||||||
pair_style mesocnt
|
|
||||||
pair_coeff * * 10_10.cnt
|
|
||||||
Reading potential file 10_10.cnt with DATE: 2020-01-13
|
|
||||||
|
|
||||||
#Output
|
|
||||||
|
|
||||||
thermo 1000
|
|
||||||
dump xyz all xyz 1000 cnt.xyz
|
|
||||||
|
|
||||||
#Simulation setup
|
|
||||||
|
|
||||||
timestep 1.0e-05
|
|
||||||
|
|
||||||
#Nose-Hoover thermostat
|
|
||||||
fix nvt all nvt temp 300 300 0.001
|
|
||||||
run 10000
|
|
||||||
WARNING: Using a manybody potential with bonds/angles/dihedrals and special_bond exclusions (src/pair.cpp:226)
|
|
||||||
Neighbor list info ...
|
|
||||||
update every 1 steps, delay 10 steps, check yes
|
|
||||||
max neighbors/atom: 2000, page size: 100000
|
|
||||||
master list distance cutoff = 10.177
|
|
||||||
ghost atom cutoff = 11
|
|
||||||
binsize = 5.0885, bins = 118 236 24
|
|
||||||
1 neighbor lists, perpetual/occasional/extra = 1 0 0
|
|
||||||
(1) pair mesocnt, perpetual
|
|
||||||
attributes: full, newton on
|
|
||||||
pair build: full/bin
|
|
||||||
stencil: full/bin/3d
|
|
||||||
bin: standard
|
|
||||||
Per MPI rank memory allocation (min/avg/max) = 2.725 | 2.725 | 2.725 Mbytes
|
|
||||||
Step Temp E_pair E_mol TotEng Press
|
|
||||||
0 0 -4632.0136 5.7939238e-17 -4632.0136 -0.00015032304
|
|
||||||
1000 298.82235 -19950.274 13208.089 5628.7024 -0.0056205182
|
|
||||||
2000 300.43861 -28320.205 11980.287 -3902.1202 -0.0045324738
|
|
||||||
3000 300.41076 -36049.308 11339.149 -12273.513 -0.0018848513
|
|
||||||
4000 299.13326 -43471.424 11927.668 -19159.998 -0.00042845101
|
|
||||||
5000 293.78857 -50083.216 12333.969 -25586.752 -0.0015664633
|
|
||||||
6000 296.45482 -56329.621 12326.419 -31730.328 -0.0012773686
|
|
||||||
7000 298.19097 -62119.086 12581.4 -37192.937 -0.0013862831
|
|
||||||
8000 299.46424 -67880.989 13057.62 -42425.908 -0.00020874264
|
|
||||||
9000 301.80677 -73332.208 13597.237 -47240.532 -0.00060074773
|
|
||||||
10000 307.17104 -78292.912 13818.889 -51757.51 -0.00056148282
|
|
||||||
Loop time of 1.23665 on 4 procs for 10000 steps with 2000 atoms
|
|
||||||
|
|
||||||
Performance: 6986.607 ns/day, 0.003 hours/ns, 8086.351 timesteps/s
|
|
||||||
96.1% CPU use with 4 MPI tasks x no OpenMP threads
|
|
||||||
|
|
||||||
MPI task timing breakdown:
|
|
||||||
Section | min time | avg time | max time |%varavg| %total
|
|
||||||
---------------------------------------------------------------
|
|
||||||
Pair | 0.66321 | 0.68439 | 0.71413 | 2.5 | 55.34
|
|
||||||
Bond | 0.28561 | 0.29434 | 0.30976 | 1.7 | 23.80
|
|
||||||
Neigh | 0.00043321 | 0.00043637 | 0.00043917 | 0.0 | 0.04
|
|
||||||
Comm | 0.026656 | 0.05346 | 0.097228 | 12.7 | 4.32
|
|
||||||
Output | 0.0070224 | 0.0073031 | 0.0081415 | 0.6 | 0.59
|
|
||||||
Modify | 0.12769 | 0.15394 | 0.18743 | 6.5 | 12.45
|
|
||||||
Other | | 0.04279 | | | 3.46
|
|
||||||
|
|
||||||
Nlocal: 500 ave 504 max 496 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
Nghost: 22 ave 24 max 20 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
Neighs: 0 ave 0 max 0 min
|
|
||||||
Histogram: 4 0 0 0 0 0 0 0 0 0
|
|
||||||
FullNghs: 3330 ave 3368 max 3292 min
|
|
||||||
Histogram: 2 0 0 0 0 0 0 0 0 2
|
|
||||||
|
|
||||||
Total # of neighbors = 13320
|
|
||||||
Ave neighs/atom = 6.66
|
|
||||||
Ave special neighs/atom = 5.952
|
|
||||||
Neighbor list builds = 1
|
|
||||||
Dangerous builds = 0
|
|
||||||
Total wall time: 0:00:02
|
|
||||||
Reference in New Issue
Block a user