8bca0b13f1
- correcting issue in src/SPIN/atom_vec_spin.cpp (inconsistency packing/unpacking hybrid) - rerunning all examples with corrections of former commit
114 lines
4.7 KiB
Groff
114 lines
4.7 KiB
Groff
LAMMPS (30 Oct 2019)
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units metal
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dimension 3
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boundary p p p
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atom_style spin
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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read_data Norm_randXY_8x8x32.data
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orthogonal box = (0 0 0) to (28.32 28.32 113.28)
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1 by 1 by 4 MPI processor grid
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reading atoms ...
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8192 atoms
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read_data CPU = 0.0103889 secs
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mass 1 58.93
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pair_style hybrid/overlay eam/alloy spin/exchange 4.0
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pair_coeff * * eam/alloy Co_PurjaPun_2012.eam.alloy Co
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pair_coeff * * spin/exchange exchange 4.0 0.0446928 0.003496 1.4885
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neighbor 1.0 bin
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neigh_modify every 1 check no delay 0
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fix 1 all precession/spin zeeman 0.0 0.0 0.0 1.0
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fix 2 all langevin/spin 0.0 0.0 21
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fix 3 all nve/spin lattice moving
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timestep 0.0001
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# define outputs and computes
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compute out_mag all spin
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compute out_pe all pe
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compute out_ke all ke
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compute out_temp all temp
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variable magz equal c_out_mag[3]
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variable magnorm equal c_out_mag[4]
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variable emag equal c_out_mag[5]
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variable tmag equal c_out_mag[6]
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thermo 10
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thermo_style custom step time v_magnorm v_emag v_tmag temp etotal
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thermo_modify format float %20.15g
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 1 all custom 1 dump.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3] c_outsp[4] c_outsp[5] c_outsp[6] c_outsp[7]
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run 100
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check no
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 7.49954
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ghost atom cutoff = 7.49954
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binsize = 3.74977, bins = 8 8 31
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2 neighbor lists, perpetual/occasional/extra = 2 0 0
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(1) pair eam/alloy, perpetual, half/full from (2)
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attributes: half, newton on
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pair build: halffull/newton
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stencil: none
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bin: none
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(2) pair spin/exchange, 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) = 8.422 | 8.508 | 8.751 Mbytes
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Step Time v_magnorm v_emag v_tmag Temp TotEng
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0 0 0.0177864461018739 -1323.65841279979 1274.398774669 0 -37220.5576936996
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10 0.001 0.0177864050983603 -1323.66900862096 1270.76618998865 0.0100007022583634 -37220.5576943555
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20 0.002 0.0177863936833753 -1323.70032172864 1259.90276925185 0.0394803245313843 -37220.5576959254
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30 0.003 0.0177864120892274 -1323.75117990111 1243.50783331745 0.087113273744231 -37220.5576982173
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40 0.004 0.0177864533855652 -1323.8199247464 1223.91551103958 0.150986513868405 -37220.557701015
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50 0.005 0.0177865078997919 -1323.90456902433 1203.45516787752 0.228770499151177 -37220.5577041159
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60 0.006 0.0177865576955448 -1324.0029346455 1183.95517338662 0.317876312538184 -37220.5577073314
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70 0.007 0.0177865860816348 -1324.11277667948 1166.52467969539 0.415601703342581 -37220.5577104775
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80 0.008 0.0177865881669081 -1324.23190693081 1151.59982868413 0.519276589926842 -37220.557713381
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90 0.009 0.0177865780982769 -1324.35831816525 1139.14509878533 0.626406847905203 -37220.557715901
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100 0.01 0.017786564605084 -1324.49029060173 1128.88143013641 0.734797098519806 -37220.557717952
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Loop time of 4.32342 on 4 procs for 100 steps with 8192 atoms
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Performance: 0.200 ns/day, 120.095 hours/ns, 23.130 timesteps/s
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99.8% CPU use with 4 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 | 1.185 | 1.1925 | 1.1991 | 0.5 | 27.58
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Neigh | 0.93459 | 0.93934 | 0.94983 | 0.6 | 21.73
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Comm | 0.042462 | 0.059373 | 0.069249 | 4.1 | 1.37
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Output | 0.61823 | 0.63273 | 0.64528 | 1.3 | 14.63
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Modify | 1.4827 | 1.4955 | 1.5099 | 0.8 | 34.59
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Other | | 0.003968 | | | 0.09
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Nlocal: 2048 ave 2061 max 2035 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Nghost: 5765 ave 5778 max 5752 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Neighs: 143360 ave 144262 max 142469 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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FullNghs: 286720 ave 288540 max 284900 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Total # of neighbors = 1146880
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Ave neighs/atom = 140
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Neighbor list builds = 100
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Dangerous builds not checked
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:04
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