forked from lijiext/lammps
120 lines
5.4 KiB
Groff
120 lines
5.4 KiB
Groff
LAMMPS (5 Oct 2016)
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# Streitz-Mintmire potential with alpha-alumina
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# option to use with Ewald or Wolf sum
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# EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions
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# Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications
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# Contributing authors: Ray Shan, Chris Weinberger (Sandia)
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units metal
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atom_style charge
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dimension 3
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boundary p p p
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read_data data.streitz
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orthogonal box = (0 0 0) to (24.7337 28.56 25.9798)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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2160 atoms
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group type1 type 1
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864 atoms in group type1
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compute charge1 type1 property/atom q
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compute q1 type1 reduce ave c_charge1
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group type2 type 2
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1296 atoms in group type2
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compute charge2 type2 property/atom q
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compute q2 type2 reduce ave c_charge2
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variable qcat equal 2.8
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variable qani equal -${qcat}*count(type1)/count(type2)
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variable qani equal -2.8*count(type1)/count(type2)
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set group type1 charge ${qcat}
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set group type1 charge 2.8
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864 settings made for charge
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set group type2 charge ${qani}
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set group type2 charge -1.86666666666667
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1296 settings made for charge
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variable qsum equal count(type1)*c_q1+count(type2)*c_q2
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# Ewald sum for coul/streitz
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pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy
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kspace_style ewald 1e-6
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# Wolf sum for coul/streitz
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#pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy
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pair_coeff * * coul/streitz AlO.streitz Al O
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pair_coeff * * eam/alloy AlO.eam.alloy Al O
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Reading potential file AlO.eam.alloy with DATE: 2015-02-19
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neighbor 1.0 bin
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neigh_modify every 10 delay 0 check yes
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timestep 0.0004
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thermo_style custom step temp etotal pe evdwl ecoul elong c_q1 c_q2 v_qsum press spcpu
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thermo_modify norm yes
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thermo 10
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velocity all create 300.0 42128
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fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz
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fix 2 all nve
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run 100
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Ewald initialization ...
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WARNING: Using 12-bit tables for long-range coulomb (../kspace.cpp:316)
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G vector (1/distance) = 0.310132
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estimated absolute RMS force accuracy = 1.9688e-05
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estimated relative force accuracy = 1.36725e-06
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KSpace vectors: actual max1d max3d = 2541 11 6083
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kxmax kymax kzmax = 10 11 10
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Neighbor list info ...
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3 neighbor list requests
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update every 10 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 = 13
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ghost atom cutoff = 13
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binsize = 6.5 -> bins = 4 5 4
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Memory usage per processor = 79.7925 Mbytes
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Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU
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0 300 -6.3402658 -6.3790259 -2.7952901 10.218189 -13.801924 2.8665317 -1.9110211 2.7284841e-12 -26072.585 0
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10 272.45428 -6.340306 -6.3755071 -2.790294 10.191122 -13.776335 2.8636996 -1.9091331 4.5474735e-13 -21774.211 1.0024289
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20 219.94294 -6.3402438 -6.3686605 -2.7790335 10.192017 -13.781644 2.8638745 -1.9092497 1.3642421e-12 -16693.959 1.0737194
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30 179.36108 -6.3401905 -6.363364 -2.7689124 10.190565 -13.785017 2.8639191 -1.9092794 1.0004442e-11 -12974.154 1.075669
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40 162.68484 -6.340179 -6.3611979 -2.7652026 10.173296 -13.769291 2.8621763 -1.9081175 -3.6379788e-12 -12735.477 1.0762629
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50 152.76246 -6.3401898 -6.3599268 -2.7673924 10.132267 -13.724802 2.8575298 -1.9050198 6.3664629e-12 -14532.643 1.0803062
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60 138.38061 -6.340206 -6.3580848 -2.7714511 10.085334 -13.671967 2.8519579 -1.9013053 3.1832315e-12 -15656.278 1.0800578
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70 134.9572 -6.3401907 -6.3576272 -2.7740776 10.063528 -13.647077 2.849277 -1.899518 -2.7284841e-12 -14160.692 1.0792572
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80 161.55083 -6.3401305 -6.3610029 -2.7741365 10.086552 -13.673419 2.8520585 -1.9013723 1.8189894e-12 -9666.5838 1.0798168
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90 207.33012 -6.3400321 -6.3668192 -2.7713864 10.144722 -13.740155 2.8591984 -1.9061323 -3.1832315e-12 -2530.8605 1.0783069
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100 233.80619 -6.3399378 -6.3701456 -2.7659477 10.207141 -13.811339 2.8668083 -1.9112055 9.094947e-13 6120.857 1.0726581
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Loop time of 93.5154 on 1 procs for 100 steps with 2160 atoms
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Performance: 0.037 ns/day, 649.413 hours/ns, 1.069 timesteps/s
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99.9% 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 | 40.681 | 40.681 | 40.681 | 0.0 | 43.50
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Kspace | 4.9722 | 4.9722 | 4.9722 | 0.0 | 5.32
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.010761 | 0.010761 | 0.010761 | 0.0 | 0.01
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Output | 0.00078893 | 0.00078893 | 0.00078893 | 0.0 | 0.00
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Modify | 47.848 | 47.848 | 47.848 | 0.0 | 51.17
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Other | | 0.002154 | | | 0.00
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Nlocal: 2160 ave 2160 max 2160 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 14994 ave 14994 max 14994 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 1.17893e+06 ave 1.17893e+06 max 1.17893e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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FullNghs: 2.35786e+06 ave 2.35786e+06 max 2.35786e+06 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 2357856
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Ave neighs/atom = 1091.6
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Neighbor list builds = 0
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Dangerous builds = 0
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Total wall time: 0:01:34
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