119 lines
4.7 KiB
Groff
119 lines
4.7 KiB
Groff
LAMMPS (19 Nov 2024 - Development - patch_19Nov2024-836-ge548c656ce)
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OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:99)
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using 1 OpenMP thread(s) per MPI task
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variable sname index SiC
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variable nstep equal 100
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units electron
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newton on
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boundary p p p
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atom_style electron
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read_data data.${sname}
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read_data data.SiC
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Reading data file ...
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orthogonal box = (0 0 0) to (41.1 41.1 41.1)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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5000 atoms
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read_data CPU = 0.016 seconds
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pair_style eff/cut 20.0 limit/eradius pressure/evirials ecp 1 Si 2 C
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pair_coeff * *
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pair_coeff 1 s 0.320852 2.283269 0.814857
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pair_coeff 2 p 22.721015 0.728733 1.103199 17.695345 6.693621
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comm_modify vel yes
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neigh_modify one 4000 page 40000
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compute energies all pair eff/cut
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variable eke equal c_energies[1]
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variable epauli equal c_energies[2]
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variable ecoul equal c_energies[3]
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variable erres equal c_energies[4]
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variable etotalnew equal c_energies[1]+c_energies[2]+c_energies[3]+c_energies[4]
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thermo ${nstep}
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thermo 100
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thermo_style custom step etotal pe ke v_etotalnew v_eke v_epauli v_ecoul v_erres
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thermo_modify format float %16.8f
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thermo_modify lost warn norm yes flush yes
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# Minimization
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min_style cg
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dump 1 all xyz ${nstep} ${sname}.min.xyz
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dump 1 all xyz 100 ${sname}.min.xyz
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dump 1 all xyz 100 SiC.min.xyz
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compute 1 all property/atom spin eradius erforce
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dump 2 all custom ${nstep} ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
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dump 2 all custom 100 ${sname}.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
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dump 2 all custom 100 SiC.min.lammpstrj id type q c_1[1] c_1[2] x y z fx fy fz c_1[3]
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dump 3 all custom ${nstep} ${sname}.data.restart id type q c_1[1] c_1[2] x y z
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dump 3 all custom 100 ${sname}.data.restart id type q c_1[1] c_1[2] x y z
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dump 3 all custom 100 SiC.data.restart id type q c_1[1] c_1[2] x y z
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min_modify line quadratic
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minimize 0 1e-8 100000 1000000
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Your simulation uses code contributions which should be cited:
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- EFF package: doi:10.1002/jcc.21637
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CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
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Generated 0 of 3 mixed pair_coeff terms from geometric mixing rule
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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: 4000, page size: 40000
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master list distance cutoff = 22
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ghost atom cutoff = 22
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binsize = 11, bins = 4 4 4
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1 neighbor lists, perpetual/occasional/extra = 1 0 0
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(1) pair eff/cut, perpetual
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attributes: half, newton on
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pair build: half/bin/atomonly/newton
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stencil: half/bin/3d
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bin: standard
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Per MPI rank memory allocation (min/avg/max) = 20.12 | 20.7 | 21.34 Mbytes
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Step TotEng PotEng KinEng v_etotalnew v_eke v_epauli v_ecoul v_erres
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0 -0.61266585 -0.61266585 0.00000000 -3063.32924433 2666.66666667 2055.59661323 -7785.59252422 0.00000000
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27 -0.87995767 -0.87995767 0.00000000 -4399.78836066 2569.46885777 446.25650389 -7415.51372232 0.00000000
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Loop time of 7.78522 on 4 procs for 27 steps with 5000 atoms
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99.8% CPU use with 4 MPI tasks x 1 OpenMP threads
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Minimization stats:
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Stopping criterion = force tolerance
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Energy initial, next-to-last, final =
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-0.612665848866385 -0.879957672127075 -0.879957672129693
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Force two-norm initial, final = 254.76567 6.2598998e-09
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Force max component initial, final = 2.9077051 3.4450958e-10
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Final line search alpha, max atom move = 1 3.4450958e-10
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Iterations, force evaluations = 27 37
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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 | 6.976 | 7.3573 | 7.6627 | 10.1 | 94.50
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.11037 | 0.41578 | 0.79718 | 42.4 | 5.34
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Output | 0 | 0 | 0 | 0.0 | 0.00
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Modify | 0 | 0 | 0 | 0.0 | 0.00
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Other | | 0.0121 | | | 0.16
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Nlocal: 1250 ave 1250 max 1250 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Nghost: 25192 ave 25192 max 25192 min
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Histogram: 4 0 0 0 0 0 0 0 0 0
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Neighs: 1.9985e+06 ave 2.14947e+06 max 1.84582e+06 min
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Histogram: 1 0 0 1 0 0 1 0 0 1
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Total # of neighbors = 7994000
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Ave neighs/atom = 1598.8
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:00:08
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