LAMMPS (5 Oct 2016) # Streitz-Mintmire potential with alpha-alumina # option to use with Ewald or Wolf sum # EAM (AlO.eam.alloy) includes 1994 SM and 2004 Zhou versions # Streitz Mintmire (coul/streitz) does not include 2004 Zhou modifications # Contributing authors: Ray Shan, Chris Weinberger (Sandia) units metal atom_style charge dimension 3 boundary p p p read_data data.streitz orthogonal box = (0 0 0) to (24.7337 28.56 25.9798) 1 by 1 by 1 MPI processor grid reading atoms ... 2160 atoms group type1 type 1 864 atoms in group type1 compute charge1 type1 property/atom q compute q1 type1 reduce ave c_charge1 group type2 type 2 1296 atoms in group type2 compute charge2 type2 property/atom q compute q2 type2 reduce ave c_charge2 variable qcat equal 2.8 variable qani equal -${qcat}*count(type1)/count(type2) variable qani equal -2.8*count(type1)/count(type2) set group type1 charge ${qcat} set group type1 charge 2.8 864 settings made for charge set group type2 charge ${qani} set group type2 charge -1.86666666666667 1296 settings made for charge variable qsum equal count(type1)*c_q1+count(type2)*c_q2 # Ewald sum for coul/streitz #pair_style hybrid/overlay coul/streitz 12.0 ewald eam/alloy #kspace_style ewald 1e-6 # Wolf sum for coul/streitz pair_style hybrid/overlay coul/streitz 12.0 wolf 0.31 eam/alloy pair_coeff * * coul/streitz AlO.streitz Al O pair_coeff * * eam/alloy AlO.eam.alloy Al O Reading potential file AlO.eam.alloy with DATE: 2015-02-19 neighbor 1.0 bin neigh_modify every 10 delay 0 check yes timestep 0.0004 thermo_style custom step temp etotal pe evdwl ecoul elong c_q1 c_q2 v_qsum press spcpu thermo_modify norm yes thermo 10 velocity all create 300.0 42128 fix 1 all qeq/slater 1 12.0 1.0e-6 100 coul/streitz fix 2 all nve run 100 Neighbor list info ... 3 neighbor list requests update every 10 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13 ghost atom cutoff = 13 binsize = 6.5 -> bins = 4 5 4 Memory usage per processor = 43.8231 Mbytes Step Temp TotEng PotEng E_vdwl E_coul E_long c_q1 c_q2 v_qsum Press S/CPU 0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 2.7284841e-12 -25874.942 0 10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -5.9117156e-12 -21564.556 0.81612507 20 220.54622 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -2.7284841e-12 -16449.483 0.86358366 30 180.22122 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 -4.0927262e-12 -12688.515 0.86365801 40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 5.9117156e-12 -12334.208 0.863544 50 153.73808 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 -1.3642421e-12 -13908.747 0.86145214 60 139.1264 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.9016079 -2.7284841e-12 -14717.564 0.86116198 70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 4.5474735e-13 -12982.145 0.86628367 80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 9.094947e-13 -8388.9494 0.86398157 90 205.15419 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -9.094947e-13 -1208.0269 0.86058046 100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675277 -1.9116851 -1.8189894e-12 7331.3742 0.85974026 Loop time of 116.581 on 1 procs for 100 steps with 2160 atoms Performance: 0.030 ns/day, 809.593 hours/ns, 0.858 timesteps/s 99.9% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.334 | 68.334 | 68.334 | 0.0 | 58.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010072 | 0.010072 | 0.010072 | 0.0 | 0.01 Output | 0.00077605 | 0.00077605 | 0.00077605 | 0.0 | 0.00 Modify | 48.234 | 48.234 | 48.234 | 0.0 | 41.37 Other | | 0.002206 | | | 0.00 Nlocal: 2160 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14994 ave 14994 max 14994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.17893e+06 ave 1.17893e+06 max 1.17893e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.35786e+06 ave 2.35786e+06 max 2.35786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2357856 Ave neighs/atom = 1091.6 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:01:57