129 lines
5.3 KiB
Groff
129 lines
5.3 KiB
Groff
LAMMPS (19 Mar 2020)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (../comm.cpp:94)
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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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units metal
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dimension 3
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boundary p p f
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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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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 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 = 0.000731945 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/random 31 2.2
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250 settings made for spin/random
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#set group all spin 2.2 1.0 1.0 -1.0
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pair_style spin/exchange 3.5
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pair_coeff * * 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 zeeman 0.001 0.0 0.0 1.0 anisotropy 0.01 1.0 0.0 0.0
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fix 1 all precession/spin anisotropy 0.0001 0.0 0.0 1.0
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fix_modify 1 energy yes
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timestep 0.0001
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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 100
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thermo_style custom step time v_magx v_magz v_magnorm v_tmag 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 100 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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min_style spin
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min_modify alpha_damp 1.0 discrete_factor 10.0
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minimize 1.0e-10 1.0e-10 1000 100
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WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (../min.cpp:190)
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WARNING: Using spin pair style without nve/spin or neb/spin (../pair_spin.cpp:88)
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Neighbor list info ...
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update every 1 steps, delay 0 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 3.6
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ghost atom cutoff = 3.6
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binsize = 1.8, bins = 8 8 8
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) 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) = 6.828 | 6.829 | 6.829 Mbytes
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Step Time v_magx v_magz v_magnorm v_tmag TotEng
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0 0 -0.0285071136621457 -0.00948990815281275 0.0764569750905723 5048.5607623768 -0.354774619362399
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100 0.01 -0.584953861980204 -0.0517163256267969 0.999992350892306 6.25556948778489e-05 -25.2894057771132
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200 0.02 -0.584864756506845 -0.0547143484057154 0.999999990495506 3.49782260454051e-06 -25.2894359914181
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300 0.03 -0.5847600493607 -0.0578846348986585 0.999999999988173 3.83095226804998e-06 -25.2894449433168
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400 0.04 -0.584642875238891 -0.06123730753627 0.999999999999984 4.28575832708228e-06 -25.2894549277729
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500 0.05 -0.584511765589526 -0.0647826190376232 0.999999999999999 4.79421486949061e-06 -25.2894660972702
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600 0.06 -0.584365074206158 -0.0685313536438759 0.999999999999999 5.36242072641826e-06 -25.2894785912378
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700 0.07 -0.584200963215272 -0.0724948469588718 1 5.99725249459218e-06 -25.2894925651479
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800 0.08 -0.584017381477007 -0.0766850043611196 1 6.7063419199184e-06 -25.2895081923244
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900 0.09 -0.583812040722352 -0.0811143180675365 0.999999999999998 7.49814943594153e-06 -25.2895256658919
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1000 0.1 -0.583582389243979 -0.0857958823565732 0.999999999999999 8.38204259112203e-06 -25.2895452009127
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Loop time of 0.086317 on 4 procs for 1000 steps with 250 atoms
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99.9% CPU use with 4 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = max iterations
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Energy initial, next-to-last, final =
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-0.354774619362 -25.2895449946 -25.2895452009
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Force two-norm initial, final = 0 0
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Force max component initial, final = 0 0
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Final line search alpha, max atom move = 0 0
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Iterations, force evaluations = 1000 1000
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.042744 | 0.045964 | 0.049416 | 1.2 | 53.25
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.026905 | 0.030113 | 0.033464 | 1.5 | 34.89
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Output | 0.0023746 | 0.0023909 | 0.0024335 | 0.1 | 2.77
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Modify | 0.00052047 | 0.00055218 | 0.00058579 | 0.0 | 0.64
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Other | | 0.007297 | | | 8.45
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Nlocal: 62.5 ave 65 max 60 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Nghost: 217.5 ave 240 max 195 min
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Histogram: 1 1 0 0 0 0 0 0 1 1
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Neighs: 0 ave 0 max 0 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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FullNghs: 800 ave 825 max 775 min
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Histogram: 2 0 0 0 0 0 0 0 0 2
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Total # of neighbors = 3200
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Ave neighs/atom = 12.8
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:00
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