LAMMPS (15 Feb 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 2 by 2 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 = 13.4993 Mbytes Step Temp TotEng PotEng E_vdwl E_coul E_long q1 q2 qsum Press S/CPU 0 300 -6.3403863 -6.3791464 -2.7952901 -3.5838563 0 2.8665317 -1.9110211 4.5474735e-13 -25874.956 0 10 272.66671 -6.3403993 -6.375628 -2.7902909 -3.5853371 0 2.8636914 -1.9091276 -1.3642421e-12 -21564.555 2.9573751 20 220.54623 -6.3402616 -6.3687562 -2.7790072 -3.589749 0 2.863852 -1.9092346 -1.3642421e-12 -16449.483 3.1648484 30 180.22123 -6.3401053 -6.36339 -2.768798 -3.5945919 0 2.8639472 -1.9092981 1.3642421e-12 -12688.521 3.1669432 40 163.64074 -6.3399908 -6.3611332 -2.7648763 -3.5962569 0 2.8623043 -1.9082029 -9.094947e-13 -12334.216 3.1612475 50 153.73807 -6.3399173 -6.3597803 -2.7667004 -3.5930799 0 2.8578231 -1.9052154 4.5474735e-13 -13908.735 3.1540211 60 139.12639 -6.3398818 -6.357857 -2.7702921 -3.5875649 0 2.8524119 -1.901608 0 -14717.582 3.1663976 70 134.93296 -6.3398533 -6.3572867 -2.7724725 -3.5848142 0 2.849924 -1.8999493 -4.5474735e-13 -12982.152 3.1682565 80 160.3429 -6.3398152 -6.3605315 -2.7722306 -3.5883009 0 2.8528608 -1.9019072 -4.5474735e-13 -8388.9691 3.158454 90 205.15418 -6.3397713 -6.3662773 -2.7693832 -3.596894 0 2.8599384 -1.9066256 -1.3642421e-12 -1208.0315 3.1545482 100 231.50843 -6.339741 -6.369652 -2.7640167 -3.6056353 0 2.8675276 -1.9116851 0 7331.4547 3.1731517 Loop time of 31.8346 on 4 procs for 100 steps with 2160 atoms Performance: 0.109 ns/day, 221.074 hours/ns, 3.141 timesteps/s 99.9% CPU use with 4 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.842 | 17.846 | 17.851 | 0.1 | 56.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026919 | 0.032234 | 0.035781 | 2.1 | 0.10 Output | 0.00069213 | 0.00072718 | 0.00081635 | 0.2 | 0.00 Modify | 13.953 | 13.954 | 13.954 | 0.0 | 43.83 Other | | 0.002242 | | | 0.01 Nlocal: 540 ave 540 max 540 min Histogram: 4 0 0 0 0 0 0 0 0 0 Nghost: 8994 ave 8994 max 8994 min Histogram: 4 0 0 0 0 0 0 0 0 0 Neighs: 294732 ave 294732 max 294732 min Histogram: 4 0 0 0 0 0 0 0 0 0 FullNghs: 589464 ave 589464 max 589464 min Histogram: 4 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: 0:00:32