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 1 MPI processor grid
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reading atoms ...
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8192 atoms
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read_data CPU = 0.0127251 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) = 19.68 | 19.68 | 19.68 Mbytes
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Step Time v_magnorm v_emag v_tmag Temp TotEng
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0 0 0.0177864461018737 -1323.65841279979 1274.398774669 0 -36558.7284872918
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10 0.001 0.0177864363786085 -1323.66900862123 1270.76616762926 0.0100007025152235 -36558.7231900452
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20 0.002 0.0177864377251544 -1323.70032173151 1259.90270462032 0.0394803272360477 -36558.7075350597
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30 0.003 0.0177864511986563 -1323.75117991179 1243.50772254923 0.0871132837928349 -36558.6821082609
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40 0.004 0.0177864729727686 -1323.81992477224 1223.91535595806 0.150986538096776 -36558.6477386289
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50 0.005 0.017786495620418 -1323.90456907402 1203.45497846157 0.22877054554493 -36558.6054195788
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60 0.006 0.0177865119365897 -1324.00293472823 1183.95496070422 0.317876389336898 -36558.556239967
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70 0.007 0.0177865186121948 -1324.11277680481 1166.52445270059 0.415601818818485 -36558.5013220755
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80 0.008 0.0177865171615599 -1324.23190710734 1151.59958937508 0.519276751090729 -36558.4417598279
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90 0.009 0.0177865117923882 -1324.35831839963 1139.14485136813 0.626407059487507 -36558.3785566998
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100 0.01 0.0177865063215865 -1324.49029089774 1128.88117273962 0.734797362055872 -36558.3125725035
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Loop time of 14.8985 on 1 procs for 100 steps with 8192 atoms
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Performance: 0.058 ns/day, 413.847 hours/ns, 6.712 timesteps/s
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99.6% 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 | 4.5996 | 4.5996 | 4.5996 | 0.0 | 30.87
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Neigh | 3.6 | 3.6 | 3.6 | 0.0 | 24.16
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Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 0.39
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Output | 2.4463 | 2.4463 | 2.4463 | 0.0 | 16.42
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Modify | 4.1766 | 4.1766 | 4.1766 | 0.0 | 28.03
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Other | | 0.01854 | | | 0.12
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Nlocal: 8192 ave 8192 max 8192 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 14621 ave 14621 max 14621 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 573440 ave 573440 max 573440 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 1.14688e+06 ave 1.14688e+06 max 1.14688e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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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: 0:00:15
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