update logfiles for SPIN package with cubic anisotropy
This commit is contained in:
Axel Kohlmeyer
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Load Diff
1117
examples/SPIN/iron/log.30Apr19.spin.iron.g++.1
Normal file
1117
examples/SPIN/iron/log.30Apr19.spin.iron.g++.1
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File diff suppressed because it is too large
Load Diff
1117
examples/SPIN/iron/log.30Apr19.spin.iron.g++.4
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1117
examples/SPIN/iron/log.30Apr19.spin.iron.g++.4
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Load Diff
161
examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1
Normal file
161
examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.1
Normal file
@ -0,0 +1,161 @@
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LAMMPS (30 Apr 2019)
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using 1 OpenMP thread(s) per MPI task
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# bcc iron in a 3d periodic box
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clear
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using 1 OpenMP thread(s) per MPI task
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units metal
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atom_style spin
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dimension 3
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boundary p p p
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# necessary for the serial algorithm (sametag)
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atom_modify map array
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lattice bcc 2.8665
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Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
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region box block 0.0 5.0 0.0 5.0 0.0 5.0
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create_box 1 box
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Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
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1 by 1 by 1 MPI processor grid
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create_atoms 1 box
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Created 250 atoms
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create_atoms CPU = 0.0527296 secs
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# setting mass, mag. moments, and interactions for bcc iron
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mass 1 55.845
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set group all spin 2.2 -1.0 0.0 0.0
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250 settings made for spin
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velocity all create 100 4928459 rot yes dist gaussian
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pair_style hybrid/overlay eam/alloy spin/exchange 3.5
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pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
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pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
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neighbor 0.1 bin
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neigh_modify every 10 check yes delay 20
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fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
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fix_modify 1 energy yes
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fix 2 all langevin/spin 0.0 0.0 21
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fix 3 all nve/spin lattice yes
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timestep 0.0001
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# compute and output options
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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 magx equal c_out_mag[1]
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variable magy equal c_out_mag[2]
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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_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
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thermo 50
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 2000
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Neighbor list info ...
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update every 10 steps, delay 20 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 5.77337
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ghost atom cutoff = 5.77337
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binsize = 2.88668, bins = 5 5 5
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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) = 7.319 | 7.319 | 7.319 Mbytes
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Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
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0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
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50 0.005 -1 0 0 1 0 -55.581417 -1125.4672 -1122.364
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100 0.01 -1 0 0 1 0 -55.577759 -1125.1389 -1122.364
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150 0.015 -1 0 0 1 0 -55.57219 -1124.6538 -1122.364
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200 0.02 -1 0 0 1 0 -55.565438 -1124.099 -1122.364
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250 0.025 -1 0 0 1 0 -55.558379 -1123.5779 -1122.364
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300 0.03 -1 0 0 1 0 -55.551886 -1123.1862 -1122.364
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350 0.035 -1 0 0 1 0 -55.546675 -1122.9858 -1122.364
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400 0.04 -1 0 0 1 0 -55.543187 -1122.9869 -1122.364
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450 0.045 -1 0 0 1 0 -55.54154 -1123.1498 -1122.364
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500 0.05 -1 0 0 1 0 -55.541574 -1123.4037 -1122.364
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550 0.055 -1 0 0 1 0 -55.542941 -1123.672 -1122.364
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600 0.06 -1 0 0 1 0 -55.545209 -1123.8931 -1122.364
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650 0.065 -1 0 0 1 0 -55.547951 -1124.0315 -1122.364
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700 0.07 -1 0 0 1 0 -55.550801 -1124.0798 -1122.364
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750 0.075 -1 0 0 1 0 -55.553483 -1124.0546 -1122.364
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800 0.08 -1 0 0 1 0 -55.555816 -1123.9877 -1122.364
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850 0.085 -1 0 0 1 0 -55.557706 -1123.916 -1122.364
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900 0.09 -1 0 0 1 0 -55.55913 -1123.8714 -1122.364
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950 0.095 -1 0 0 1 0 -55.560111 -1123.8726 -1122.364
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1000 0.1 -1 0 0 1 0 -55.560705 -1123.9215 -1122.364
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1050 0.105 -1 0 0 1 0 -55.560979 -1124.0049 -1122.364
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1100 0.11 -1 0 0 1 0 -55.561005 -1124.0998 -1122.364
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1150 0.115 -1 0 0 1 0 -55.560847 -1124.1802 -1122.364
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1200 0.12 -1 0 0 1 0 -55.560562 -1124.2247 -1122.364
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1250 0.125 -1 0 0 1 0 -55.560199 -1124.2224 -1122.364
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1300 0.13 -1 0 0 1 0 -55.559804 -1124.1752 -1122.364
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1350 0.135 -1 0 0 1 0 -55.559416 -1124.0977 -1122.364
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1400 0.14 -1 0 0 1 0 -55.559073 -1124.0124 -1122.364
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1450 0.145 -1 0 0 1 0 -55.558803 -1123.9437 -1122.364
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1500 0.15 -1 0 0 1 0 -55.558617 -1123.9107 -1122.364
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1550 0.155 -1 0 0 1 0 -55.558503 -1123.9224 -1122.364
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1600 0.16 -1 0 0 1 0 -55.558425 -1123.9749 -1122.364
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1650 0.165 -1 0 0 1 0 -55.558323 -1124.0529 -1122.364
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1700 0.17 -1 0 0 1 0 -55.558122 -1124.1331 -1122.364
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1750 0.175 -1 0 0 1 0 -55.557751 -1124.1899 -1122.364
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1800 0.18 -1 0 0 1 0 -55.557157 -1124.2023 -1122.364
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1850 0.185 -1 0 0 1 0 -55.556326 -1124.1592 -1122.364
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1900 0.19 -1 0 0 1 0 -55.555301 -1124.0633 -1122.364
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1950 0.195 -1 0 0 1 0 -55.554178 -1123.9313 -1122.364
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2000 0.2 -1 0 0 1 0 -55.553099 -1123.7904 -1122.364
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Loop time of 254.052 on 1 procs for 2000 steps with 250 atoms
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Performance: 0.068 ns/day, 352.850 hours/ns, 7.872 timesteps/s
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99.5% CPU use with 1 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 | 60.584 | 60.584 | 60.584 | 0.0 | 23.85
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Neigh | 0.34793 | 0.34793 | 0.34793 | 0.0 | 0.14
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Comm | 1.9994 | 1.9994 | 1.9994 | 0.0 | 0.79
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Output | 126.24 | 126.24 | 126.24 | 0.0 | 49.69
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Modify | 64.475 | 64.475 | 64.475 | 0.0 | 25.38
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Other | | 0.4024 | | | 0.16
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Nlocal: 250 ave 250 max 250 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 1419 ave 1419 max 1419 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 7878 ave 7878 max 7878 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 15756 ave 15756 max 15756 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 15756
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Ave neighs/atom = 63.024
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Neighbor list builds = 12
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Dangerous builds = 0
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# min_style spin
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# min_modify alpha_damp 1.0 discrete_factor 10
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# minimize 1.0e-16 1.0e-16 10000 10000
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:04:16
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161
examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4
Normal file
161
examples/SPIN/iron/log.30Apr19.spin.iron_cubic.g++.4
Normal file
@ -0,0 +1,161 @@
|
||||
LAMMPS (30 Apr 2019)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# bcc iron in a 3d periodic box
|
||||
|
||||
clear
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
|
||||
lattice bcc 2.8665
|
||||
Lattice spacing in x,y,z = 2.8665 2.8665 2.8665
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
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||||
Created orthogonal box = (0 0 0) to (14.3325 14.3325 14.3325)
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||||
1 by 2 by 2 MPI processor grid
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||||
create_atoms 1 box
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||||
Created 250 atoms
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create_atoms CPU = 0.000627756 secs
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||||
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||||
# setting mass, mag. moments, and interactions for bcc iron
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||||
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||||
mass 1 55.845
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||||
set group all spin 2.2 -1.0 0.0 0.0
|
||||
250 settings made for spin
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 3.5
|
||||
pair_coeff * * eam/alloy Fe_Mishin2006.eam.alloy Fe
|
||||
pair_coeff * * spin/exchange exchange 3.4 0.02726 0.2171 1.841
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
fix 1 all precession/spin cubic 0.001 0.0005 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
fix 2 all langevin/spin 0.0 0.0 21
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||||
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||||
fix 3 all nve/spin lattice yes
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||||
timestep 0.0001
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||||
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||||
# compute and output options
|
||||
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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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||||
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||||
variable magx equal c_out_mag[1]
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variable magy equal c_out_mag[2]
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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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||||
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thermo_style custom step time v_magx v_magy v_magz v_magnorm v_tmag v_emag pe etotal
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||||
thermo 50
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||||
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compute outsp all property/atom spx spy spz sp fmx fmy fmz
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dump 100 all custom 1 dump_iron.lammpstrj type x y z c_outsp[1] c_outsp[2] c_outsp[3]
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run 2000
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Neighbor list info ...
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||||
update every 10 steps, delay 20 steps, check yes
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||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.77337
|
||||
ghost atom cutoff = 5.77337
|
||||
binsize = 2.88668, bins = 5 5 5
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
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||||
bin: standard
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||||
Per MPI rank memory allocation (min/avg/max) = 7.265 | 7.265 | 7.265 Mbytes
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Step Time v_magx v_magy v_magz v_magnorm v_tmag v_emag PotEng TotEng
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0 0 -1 0 0 1 0 -55.58269 -1125.5827 -1122.364
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50 0.005 -1 0 0 1 0 -55.581457 -1125.4635 -1122.364
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100 0.01 -1 0 0 1 0 -55.577922 -1125.1262 -1122.364
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150 0.015 -1 0 0 1 0 -55.572562 -1124.6305 -1122.364
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200 0.02 -1 0 0 1 0 -55.566098 -1124.067 -1122.364
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250 0.025 -1 0 0 1 0 -55.559384 -1123.5412 -1122.364
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300 0.03 -1 0 0 1 0 -55.553261 -1123.1491 -1122.364
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350 0.035 -1 0 0 1 0 -55.548413 -1122.9526 -1122.364
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400 0.04 -1 0 0 1 0 -55.545248 -1122.9623 -1122.364
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450 0.045 -1 0 0 1 0 -55.54387 -1123.1395 -1122.364
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500 0.05 -1 0 0 1 0 -55.544101 -1123.4126 -1122.364
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550 0.055 -1 0 0 1 0 -55.54558 -1123.7021 -1122.364
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600 0.06 -1 0 0 1 0 -55.547857 -1123.9414 -1122.364
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650 0.065 -1 0 0 1 0 -55.550495 -1124.0897 -1122.364
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700 0.07 -1 0 0 1 0 -55.553127 -1124.136 -1122.364
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750 0.075 -1 0 0 1 0 -55.555497 -1124.0961 -1122.364
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800 0.08 -1 0 0 1 0 -55.557466 -1124.0053 -1122.364
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850 0.085 -1 0 0 1 0 -55.559001 -1123.9069 -1122.364
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900 0.09 -1 0 0 1 0 -55.560147 -1123.8404 -1122.364
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950 0.095 -1 0 0 1 0 -55.560992 -1123.8312 -1122.364
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1000 0.1 -1 0 0 1 0 -55.561635 -1123.8853 -1122.364
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1050 0.105 -1 0 0 1 0 -55.562156 -1123.9898 -1122.364
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||||
1100 0.11 -1 0 0 1 0 -55.562594 -1124.1174 -1122.364
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||||
1150 0.115 -1 0 0 1 0 -55.562944 -1124.2349 -1122.364
|
||||
1200 0.12 -1 0 0 1 0 -55.563163 -1124.3115 -1122.364
|
||||
1250 0.125 -1 0 0 1 0 -55.563193 -1124.3273 -1122.364
|
||||
1300 0.13 -1 0 0 1 0 -55.562982 -1124.2776 -1122.364
|
||||
1350 0.135 -1 0 0 1 0 -55.562513 -1124.1744 -1122.364
|
||||
1400 0.14 -1 0 0 1 0 -55.561812 -1124.0433 -1122.364
|
||||
1450 0.145 -1 0 0 1 0 -55.560956 -1123.9169 -1122.364
|
||||
1500 0.15 -1 0 0 1 0 -55.560057 -1123.8268 -1122.364
|
||||
1550 0.155 -1 0 0 1 0 -55.559235 -1123.7951 -1122.364
|
||||
1600 0.16 -1 0 0 1 0 -55.55859 -1123.8282 -1122.364
|
||||
1650 0.165 -1 0 0 1 0 -55.558174 -1123.9155 -1122.364
|
||||
1700 0.17 -1 0 0 1 0 -55.557974 -1124.0311 -1122.364
|
||||
1750 0.175 -1 0 0 1 0 -55.557913 -1124.1409 -1122.364
|
||||
1800 0.18 -1 0 0 1 0 -55.55788 -1124.212 -1122.364
|
||||
1850 0.185 -1 0 0 1 0 -55.557753 -1124.2208 -1122.364
|
||||
1900 0.19 -1 0 0 1 0 -55.557448 -1124.1596 -1122.364
|
||||
1950 0.195 -1 0 0 1 0 -55.556942 -1124.0384 -1122.364
|
||||
2000 0.2 -1 0 0 1 0 -55.556288 -1123.883 -1122.364
|
||||
Loop time of 4.39485 on 4 procs for 2000 steps with 250 atoms
|
||||
|
||||
Performance: 3.932 ns/day, 6.104 hours/ns, 455.078 timesteps/s
|
||||
98.3% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.64527 | 0.6695 | 0.71114 | 3.3 | 15.23
|
||||
Neigh | 0.0032711 | 0.0034365 | 0.0036387 | 0.3 | 0.08
|
||||
Comm | 0.14872 | 0.19108 | 0.21485 | 6.1 | 4.35
|
||||
Output | 0.40622 | 0.43119 | 0.45149 | 2.5 | 9.81
|
||||
Modify | 3.0688 | 3.0921 | 3.1179 | 1.0 | 70.36
|
||||
Other | | 0.007548 | | | 0.17
|
||||
|
||||
Nlocal: 62.5 ave 67 max 57 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
Nghost: 850.5 ave 856 max 847 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
Neighs: 1968.75 ave 2101 max 1792 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
FullNghs: 3937.5 ave 4217 max 3583 min
|
||||
Histogram: 1 0 0 0 0 1 0 1 0 1
|
||||
|
||||
Total # of neighbors = 15750
|
||||
Ave neighs/atom = 63
|
||||
Neighbor list builds = 12
|
||||
Dangerous builds = 0
|
||||
# min_style spin
|
||||
# min_modify alpha_damp 1.0 discrete_factor 10
|
||||
# minimize 1.0e-16 1.0e-16 10000 10000
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:04
|
||||
@ -1,7 +1,9 @@
|
||||
LAMMPS (11 May 2018)
|
||||
LAMMPS (30 Apr 2019)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# fcc nickel in a 3d periodic box
|
||||
|
||||
clear
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
@ -19,7 +21,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
Time spent = 0.000804186 secs
|
||||
create_atoms CPU = 0.000835896 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
@ -45,7 +47,7 @@ timestep 0.0001
|
||||
|
||||
# compute and output options
|
||||
|
||||
compute out_mag all compute/spin
|
||||
compute out_mag all spin
|
||||
compute out_pe all pe
|
||||
compute out_ke all ke
|
||||
compute out_temp all temp
|
||||
@ -122,20 +124,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng
|
||||
1900 0.19 0.028733796 -28.785208 228.39889 316.9972 -2218.1018
|
||||
1950 0.195 0.028733826 -28.9724 228.84666 309.8027 -2218.1018
|
||||
2000 0.2 0.02873386 -29.175039 228.918 297.88519 -2218.1018
|
||||
Loop time of 10.033 on 1 procs for 2000 steps with 500 atoms
|
||||
Loop time of 15.9256 on 1 procs for 2000 steps with 500 atoms
|
||||
|
||||
Performance: 1.722 ns/day, 13.935 hours/ns, 199.342 timesteps/s
|
||||
99.4% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
Performance: 1.085 ns/day, 22.119 hours/ns, 125.584 timesteps/s
|
||||
99.2% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 3.909 | 3.909 | 3.909 | 0.0 | 38.96
|
||||
Neigh | 0.031031 | 0.031031 | 0.031031 | 0.0 | 0.31
|
||||
Comm | 0.046559 | 0.046559 | 0.046559 | 0.0 | 0.46
|
||||
Output | 2.4087 | 2.4087 | 2.4087 | 0.0 | 24.01
|
||||
Modify | 3.625 | 3.625 | 3.625 | 0.0 | 36.13
|
||||
Other | | 0.01268 | | | 0.13
|
||||
Pair | 5.8677 | 5.8677 | 5.8677 | 0.0 | 36.84
|
||||
Neigh | 0.051965 | 0.051965 | 0.051965 | 0.0 | 0.33
|
||||
Comm | 0.088829 | 0.088829 | 0.088829 | 0.0 | 0.56
|
||||
Output | 4.7019 | 4.7019 | 4.7019 | 0.0 | 29.52
|
||||
Modify | 5.199 | 5.199 | 5.199 | 0.0 | 32.65
|
||||
Other | | 0.01632 | | | 0.10
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
@ -154,4 +156,4 @@ Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:10
|
||||
Total wall time: 0:00:16
|
||||
@ -1,7 +1,9 @@
|
||||
LAMMPS (11 May 2018)
|
||||
LAMMPS (30 Apr 2019)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# fcc nickel in a 3d periodic box
|
||||
|
||||
clear
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
@ -19,7 +21,7 @@ Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
Time spent = 0.000523567 secs
|
||||
create_atoms CPU = 0.000492096 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
@ -45,7 +47,7 @@ timestep 0.0001
|
||||
|
||||
# compute and output options
|
||||
|
||||
compute out_mag all compute/spin
|
||||
compute out_mag all spin
|
||||
compute out_pe all pe
|
||||
compute out_ke all ke
|
||||
compute out_temp all temp
|
||||
@ -122,20 +124,20 @@ Step Time v_magnorm v_emag Temp v_tmag TotEng
|
||||
1900 0.19 0.028733864 -27.967999 220.53947 322.9504 -2218.1018
|
||||
1950 0.195 0.028733863 -28.173041 221.61407 318.63401 -2218.1018
|
||||
2000 0.2 0.028733853 -28.362177 224.22281 310.55185 -2218.1018
|
||||
Loop time of 3.95094 on 4 procs for 2000 steps with 500 atoms
|
||||
Loop time of 7.69012 on 4 procs for 2000 steps with 500 atoms
|
||||
|
||||
Performance: 4.374 ns/day, 5.487 hours/ns, 506.208 timesteps/s
|
||||
98.1% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
Performance: 2.247 ns/day, 10.681 hours/ns, 260.074 timesteps/s
|
||||
98.6% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.0289 | 1.0467 | 1.0811 | 2.0 | 26.49
|
||||
Neigh | 0.0079527 | 0.0081946 | 0.0084369 | 0.2 | 0.21
|
||||
Comm | 0.094456 | 0.13311 | 0.15138 | 6.2 | 3.37
|
||||
Output | 0.69702 | 0.71998 | 0.74483 | 2.1 | 18.22
|
||||
Modify | 2.0107 | 2.0383 | 2.0598 | 1.3 | 51.59
|
||||
Other | | 0.004668 | | | 0.12
|
||||
Pair | 1.5623 | 1.5999 | 1.6541 | 2.7 | 20.80
|
||||
Neigh | 0.012559 | 0.013043 | 0.013682 | 0.4 | 0.17
|
||||
Comm | 0.1843 | 0.24254 | 0.27935 | 7.2 | 3.15
|
||||
Output | 1.4749 | 1.5228 | 1.5694 | 2.9 | 19.80
|
||||
Modify | 4.2492 | 4.3019 | 4.3507 | 1.8 | 55.94
|
||||
Other | | 0.009925 | | | 0.13
|
||||
|
||||
Nlocal: 125 ave 132 max 120 min
|
||||
Histogram: 2 0 0 0 0 1 0 0 0 1
|
||||
@ -154,4 +156,4 @@ Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:04
|
||||
Total wall time: 0:00:07
|
||||
160
examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1
Normal file
160
examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.1
Normal file
@ -0,0 +1,160 @@
|
||||
LAMMPS (30 Apr 2019)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# fcc nickel in a 3d periodic box
|
||||
|
||||
clear
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
|
||||
lattice fcc 3.524
|
||||
Lattice spacing in x,y,z = 3.524 3.524 3.524
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
create_atoms CPU = 0.00068903 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
mass 1 58.69
|
||||
|
||||
set group all spin/random 31 0.63
|
||||
500 settings made for spin/random
|
||||
#set group all spin 0.63 0.0 0.0 1.0
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
|
||||
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
fix 2 all langevin/spin 0.0 0.0 21
|
||||
|
||||
fix 3 all nve/spin lattice yes
|
||||
timestep 0.0001
|
||||
|
||||
# compute and output options
|
||||
|
||||
compute out_mag all spin
|
||||
compute out_pe all pe
|
||||
compute out_ke all ke
|
||||
compute out_temp all temp
|
||||
|
||||
variable magz equal c_out_mag[3]
|
||||
variable magnorm equal c_out_mag[4]
|
||||
variable emag equal c_out_mag[5]
|
||||
variable tmag equal c_out_mag[6]
|
||||
|
||||
thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
dump 50 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]
|
||||
|
||||
run 2000
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 20 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.90375
|
||||
ghost atom cutoff = 5.90375
|
||||
binsize = 2.95187, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.384 | 7.384 | 7.384 Mbytes
|
||||
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
||||
0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905
|
||||
50 0.005 0.028732021 0.11535308 101.47887 -34407.888 -2218.0904
|
||||
100 0.01 0.0287304 -0.665283 101.73105 6238.4535 -2218.09
|
||||
150 0.015 0.028729403 -1.8105707 99.629794 2452.7607 -2218.0896
|
||||
200 0.02 0.028731067 -3.224763 94.849715 1501.8625 -2218.0895
|
||||
250 0.025 0.028732765 -4.8207784 88.447019 1110.3291 -2218.0895
|
||||
300 0.03 0.028728169 -6.5331538 82.697813 905.2202 -2218.0896
|
||||
350 0.035 0.02871707 -8.3059526 80.122838 772.40218 -2218.0896
|
||||
400 0.04 0.028706605 -10.077613 82.389555 672.72236 -2218.0895
|
||||
450 0.045 0.028701727 -11.78634 89.823176 595.82956 -2218.0894
|
||||
500 0.05 0.028706691 -13.380919 101.39804 536.65866 -2218.0894
|
||||
550 0.055 0.028714065 -14.824128 115.07511 491.25787 -2218.0893
|
||||
600 0.06 0.028713691 -16.093505 128.58093 459.82107 -2218.089
|
||||
650 0.065 0.028713232 -17.181217 140.22137 441.15183 -2218.089
|
||||
700 0.07 0.02871245 -18.113035 149.60156 426.80154 -2218.0889
|
||||
750 0.075 0.028712431 -18.954952 157.56849 413.61924 -2218.0891
|
||||
800 0.08 0.02872489 -19.762756 164.91833 408.49483 -2218.0892
|
||||
850 0.085 0.028733709 -20.538757 171.69348 407.47868 -2218.0894
|
||||
900 0.09 0.028737031 -21.256095 177.71981 400.24086 -2218.0894
|
||||
950 0.095 0.028743446 -21.908156 183.31613 390.46773 -2218.089
|
||||
1000 0.1 0.028751809 -22.516179 189.01672 383.80802 -2218.0888
|
||||
1050 0.105 0.028761625 -23.084057 194.48882 376.54433 -2218.089
|
||||
1100 0.11 0.028768138 -23.565036 198.12295 366.13309 -2218.0891
|
||||
1150 0.115 0.028770301 -23.937136 198.95102 354.82763 -2218.089
|
||||
1200 0.12 0.028771334 -24.273509 198.31348 347.20512 -2218.0891
|
||||
1250 0.125 0.028769662 -24.672789 198.26173 344.02095 -2218.0889
|
||||
1300 0.13 0.028774175 -25.13917 199.48259 337.81596 -2218.0889
|
||||
1350 0.135 0.028795936 -25.594094 201.33509 329.891 -2218.0889
|
||||
1400 0.14 0.028824328 -25.978285 203.4984 328.81092 -2218.0886
|
||||
1450 0.145 0.028846467 -26.299501 206.52931 328.61151 -2218.0886
|
||||
1500 0.15 0.028858261 -26.605847 211.09044 324.29045 -2218.0888
|
||||
1550 0.155 0.028852825 -26.92321 216.70656 317.24339 -2218.0888
|
||||
1600 0.16 0.02885238 -27.232535 221.73117 312.50182 -2218.0888
|
||||
1650 0.165 0.028857985 -27.513725 224.82466 312.32346 -2218.0887
|
||||
1700 0.17 0.028863985 -27.764471 225.85697 312.80779 -2218.0887
|
||||
1750 0.175 0.028868714 -27.983273 225.71411 315.37238 -2218.0888
|
||||
1800 0.18 0.028871144 -28.187572 225.78979 319.44034 -2218.0888
|
||||
1850 0.185 0.028865191 -28.395615 226.7477 321.25107 -2218.0889
|
||||
1900 0.19 0.028855316 -28.597095 227.90237 319.98739 -2218.0889
|
||||
1950 0.195 0.028853072 -28.79277 228.54008 313.04557 -2218.0886
|
||||
2000 0.2 0.028855814 -29.015073 228.8643 300.40018 -2218.0885
|
||||
Loop time of 16.5858 on 1 procs for 2000 steps with 500 atoms
|
||||
|
||||
Performance: 1.042 ns/day, 23.036 hours/ns, 120.585 timesteps/s
|
||||
99.1% CPU use with 1 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 5.8835 | 5.8835 | 5.8835 | 0.0 | 35.47
|
||||
Neigh | 0.05244 | 0.05244 | 0.05244 | 0.0 | 0.32
|
||||
Comm | 0.092997 | 0.092997 | 0.092997 | 0.0 | 0.56
|
||||
Output | 5.213 | 5.213 | 5.213 | 0.0 | 31.43
|
||||
Modify | 5.3275 | 5.3275 | 5.3275 | 0.0 | 32.12
|
||||
Other | | 0.01636 | | | 0.10
|
||||
|
||||
Nlocal: 500 ave 500 max 500 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 1956 ave 1956 max 1956 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 19507 ave 19507 max 19507 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
FullNghs: 39014 ave 39014 max 39014 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 39014
|
||||
Ave neighs/atom = 78.028
|
||||
Neighbor list builds = 21
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:16
|
||||
160
examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4
Normal file
160
examples/SPIN/nickel/log.30Apr19.spin.nickel_cubic.g++.4
Normal file
@ -0,0 +1,160 @@
|
||||
LAMMPS (30 Apr 2019)
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
# fcc nickel in a 3d periodic box
|
||||
|
||||
clear
|
||||
using 1 OpenMP thread(s) per MPI task
|
||||
units metal
|
||||
atom_style spin
|
||||
|
||||
dimension 3
|
||||
boundary p p p
|
||||
|
||||
# necessary for the serial algorithm (sametag)
|
||||
atom_modify map array
|
||||
|
||||
lattice fcc 3.524
|
||||
Lattice spacing in x,y,z = 3.524 3.524 3.524
|
||||
region box block 0.0 5.0 0.0 5.0 0.0 5.0
|
||||
create_box 1 box
|
||||
Created orthogonal box = (0 0 0) to (17.62 17.62 17.62)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
create_atoms 1 box
|
||||
Created 500 atoms
|
||||
create_atoms CPU = 0.000639439 secs
|
||||
|
||||
# setting mass, mag. moments, and interactions for cobalt
|
||||
|
||||
mass 1 58.69
|
||||
|
||||
set group all spin/random 31 0.63
|
||||
500 settings made for spin/random
|
||||
#set group all spin 0.63 0.0 0.0 1.0
|
||||
velocity all create 100 4928459 rot yes dist gaussian
|
||||
|
||||
pair_style hybrid/overlay eam/alloy spin/exchange 4.0
|
||||
pair_coeff * * eam/alloy Ni99.eam.alloy Ni
|
||||
pair_coeff * * spin/exchange exchange 4.0 0.50 0.2280246862 1.229983475
|
||||
|
||||
neighbor 0.1 bin
|
||||
neigh_modify every 10 check yes delay 20
|
||||
|
||||
fix 1 all precession/spin cubic -0.0001 0.0 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 zeeman 0.0 0.0 0.0 1.0
|
||||
fix_modify 1 energy yes
|
||||
fix 2 all langevin/spin 0.0 0.0 21
|
||||
|
||||
fix 3 all nve/spin lattice yes
|
||||
timestep 0.0001
|
||||
|
||||
# compute and output options
|
||||
|
||||
compute out_mag all spin
|
||||
compute out_pe all pe
|
||||
compute out_ke all ke
|
||||
compute out_temp all temp
|
||||
|
||||
variable magz equal c_out_mag[3]
|
||||
variable magnorm equal c_out_mag[4]
|
||||
variable emag equal c_out_mag[5]
|
||||
variable tmag equal c_out_mag[6]
|
||||
|
||||
thermo_style custom step time v_magnorm v_emag temp v_tmag etotal
|
||||
thermo 50
|
||||
|
||||
compute outsp all property/atom spx spy spz sp fmx fmy fmz
|
||||
dump 50 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]
|
||||
|
||||
run 2000
|
||||
Neighbor list info ...
|
||||
update every 10 steps, delay 20 steps, check yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 5.90375
|
||||
ghost atom cutoff = 5.90375
|
||||
binsize = 2.95187, bins = 6 6 6
|
||||
2 neighbor lists, perpetual/occasional/extra = 2 0 0
|
||||
(1) pair eam/alloy, perpetual, half/full from (2)
|
||||
attributes: half, newton on
|
||||
pair build: halffull/newton
|
||||
stencil: none
|
||||
bin: none
|
||||
(2) pair spin/exchange, perpetual
|
||||
attributes: full, newton on
|
||||
pair build: full/bin/atomonly
|
||||
stencil: full/bin/3d
|
||||
bin: standard
|
||||
Per MPI rank memory allocation (min/avg/max) = 7.298 | 7.298 | 7.298 Mbytes
|
||||
Step Time v_magnorm v_emag Temp v_tmag TotEng
|
||||
0 0 0.028733803 0.455085 100.03408 -8603.706 -2218.0905
|
||||
50 0.005 0.028732088 0.2980989 98.74184 -13360.862 -2218.0904
|
||||
100 0.01 0.02873076 -0.32911738 97.074246 12749.405 -2218.09
|
||||
150 0.015 0.028730298 -1.3537059 94.073558 3353.8731 -2218.0897
|
||||
200 0.02 0.028733079 -2.6807428 89.419616 1868.0661 -2218.0895
|
||||
250 0.025 0.028735725 -4.2256641 84.074249 1317.4563 -2218.0893
|
||||
300 0.03 0.028728939 -5.9209085 80.063263 1033.1632 -2218.0893
|
||||
350 0.035 0.028716731 -7.6957087 79.36782 849.1925 -2218.0893
|
||||
400 0.04 0.02871114 -9.4720832 83.055773 718.36408 -2218.0893
|
||||
450 0.045 0.02870879 -11.19254 91.28713 624.04151 -2218.0891
|
||||
500 0.05 0.028708873 -12.832707 103.50343 551.85983 -2218.0892
|
||||
550 0.055 0.028710315 -14.370603 118.16778 497.19527 -2218.0893
|
||||
600 0.06 0.028707016 -15.769641 132.83264 462.57721 -2218.089
|
||||
650 0.065 0.028706727 -17.018362 145.39247 445.40608 -2218.0888
|
||||
700 0.07 0.028710482 -18.137792 154.80131 439.71677 -2218.0889
|
||||
750 0.075 0.028705169 -19.130471 160.53663 437.67621 -2218.0892
|
||||
800 0.08 0.028695336 -19.988452 162.95918 430.42912 -2218.089
|
||||
850 0.085 0.028688393 -20.758389 164.33238 420.42991 -2218.0889
|
||||
900 0.09 0.028684101 -21.521505 167.76167 412.29955 -2218.089
|
||||
950 0.095 0.028684705 -22.314351 174.918 403.31757 -2218.0891
|
||||
1000 0.1 0.028691284 -23.080026 184.60192 391.677 -2218.0893
|
||||
1050 0.105 0.028687846 -23.714845 193.76312 379.81345 -2218.0893
|
||||
1100 0.11 0.028682371 -24.191738 200.43041 372.65414 -2218.0893
|
||||
1150 0.115 0.028684765 -24.569816 204.39323 368.53291 -2218.0891
|
||||
1200 0.12 0.028678139 -24.892093 205.879 364.46365 -2218.0892
|
||||
1250 0.125 0.028669738 -25.160227 205.09197 361.98015 -2218.0893
|
||||
1300 0.13 0.028666626 -25.367813 202.69136 360.10649 -2218.0891
|
||||
1350 0.135 0.028665511 -25.520784 199.79027 359.68033 -2218.0892
|
||||
1400 0.14 0.02866749 -25.655936 197.91217 361.218 -2218.0892
|
||||
1450 0.145 0.028666916 -25.80086 198.1933 361.5167 -2218.0889
|
||||
1500 0.15 0.028660248 -25.953194 200.8243 356.0167 -2218.089
|
||||
1550 0.155 0.028641778 -26.137444 205.80307 349.94961 -2218.0887
|
||||
1600 0.16 0.028626894 -26.393372 212.6879 347.30341 -2218.0888
|
||||
1650 0.165 0.028619835 -26.707923 219.63834 340.80511 -2218.0885
|
||||
1700 0.17 0.028615681 -27.023214 224.25635 329.60947 -2218.0882
|
||||
1750 0.175 0.02861597 -27.301445 225.47908 321.35253 -2218.0884
|
||||
1800 0.18 0.028614544 -27.53764 224.03527 320.92639 -2218.0884
|
||||
1850 0.185 0.02860894 -27.741581 221.74286 323.07034 -2218.0884
|
||||
1900 0.19 0.028604135 -27.943034 220.659 322.60989 -2218.0884
|
||||
1950 0.195 0.028602672 -28.160901 221.85908 318.8957 -2218.0885
|
||||
2000 0.2 0.028597155 -28.365986 224.55298 311.53587 -2218.0886
|
||||
Loop time of 7.21663 on 4 procs for 2000 steps with 500 atoms
|
||||
|
||||
Performance: 2.394 ns/day, 10.023 hours/ns, 277.138 timesteps/s
|
||||
98.1% CPU use with 4 MPI tasks x 1 OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 1.6337 | 1.6726 | 1.7259 | 2.7 | 23.18
|
||||
Neigh | 0.013023 | 0.01361 | 0.014188 | 0.4 | 0.19
|
||||
Comm | 0.19005 | 0.24933 | 0.2905 | 7.5 | 3.45
|
||||
Output | 1.4595 | 1.5171 | 1.5725 | 3.4 | 21.02
|
||||
Modify | 3.6943 | 3.7537 | 3.8093 | 2.3 | 52.01
|
||||
Other | | 0.01025 | | | 0.14
|
||||
|
||||
Nlocal: 125 ave 132 max 121 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
Nghost: 1099 ave 1103 max 1092 min
|
||||
Histogram: 1 0 0 0 0 1 0 0 0 2
|
||||
Neighs: 4877 ave 5097 max 4747 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
FullNghs: 9754 ave 10298 max 9440 min
|
||||
Histogram: 2 0 0 0 1 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 39016
|
||||
Ave neighs/atom = 78.032
|
||||
Neighbor list builds = 21
|
||||
Dangerous builds = 0
|
||||
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:07
|
||||
Reference in New Issue
Block a user