forked from lijiext/lammps
128 lines
5.5 KiB
Groff
128 lines
5.5 KiB
Groff
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LAMMPS (27 Nov 2018)
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using 1 OpenMP thread(s) per MPI task
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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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Neighbor list info ...
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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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3 neighbor lists, perpetual/occasional/extra = 3 0 0
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(1) pair coul/streitz, 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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(2) pair eam/alloy, perpetual, half/full from (1)
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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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(3) fix qeq/slater, perpetual, copy from (1)
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attributes: full, newton on
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pair build: copy
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stencil: none
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bin: none
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Per MPI rank memory allocation (min/avg/max) = 66.79 | 66.79 | 66.79 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 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 -2.7284841e-12 -25874.942 0
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10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 4.5474735e-12 -21564.553 1.428018
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20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -6.8212103e-12 -16449.483 1.5873243
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30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 9.094947e-13 -12688.517 1.5892821
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40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 2.2737368e-12 -12334.25 1.5885841
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50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 1.3642421e-12 -13908.751 1.5780942
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60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 1.3642421e-12 -14717.538 1.5868676
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70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.184 1.589379
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80 160.34289 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -3.1832315e-12 -8388.9485 1.5812201
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90 205.15422 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599386 -1.9066257 -4.0927262e-12 -1208.1523 1.580384
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100 231.50846 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -3.6379788e-12 7331.391 1.5711353
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Loop time of 63.8366 on 1 procs for 100 steps with 2160 atoms
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Performance: 0.054 ns/day, 443.310 hours/ns, 1.567 timesteps/s
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99.9% 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 | 30.658 | 30.658 | 30.658 | 0.0 | 48.03
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Neigh | 0 | 0 | 0 | 0.0 | 0.00
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Comm | 0.012245 | 0.012245 | 0.012245 | 0.0 | 0.02
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Output | 0.00091052 | 0.00091052 | 0.00091052 | 0.0 | 0.00
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Modify | 33.164 | 33.164 | 33.164 | 0.0 | 51.95
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Other | | 0.001392 | | | 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: 0:01:04
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