From 7571a9ff26d712588a9157a1a72b428a314d89a4 Mon Sep 17 00:00:00 2001 From: sjplimp Date: Mon, 6 Sep 2010 20:15:25 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@4718 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- examples/comb/log.comb.HfO2.10Sep10.linux.1 | 138 -------------------- 1 file changed, 138 deletions(-) delete mode 100644 examples/comb/log.comb.HfO2.10Sep10.linux.1 diff --git a/examples/comb/log.comb.HfO2.10Sep10.linux.1 b/examples/comb/log.comb.HfO2.10Sep10.linux.1 deleted file mode 100644 index cdbe05b1a5..0000000000 --- a/examples/comb/log.comb.HfO2.10Sep10.linux.1 +++ /dev/null @@ -1,138 +0,0 @@ -LAMMPS (10 Sep 2010) -units metal -atom_style charge -dimension 3 -boundary p p p - -read_data data.m-HfO2 - triclinic box = (0 0 0) to (25.642 25.957 26.4845) with tilt (0 -4.46691 0) - 1 by 1 by 1 processor grid - 1500 atoms -#read_data data.t-HfO2 -#read_data data.c-HfO2 - -mass 1 178.0 -group type1 type 1 -500 atoms in group type1 -compute charge1 type1 property/atom q -compute q1 type1 reduce ave c_charge1 -mass 2 16.00 -group type2 type 2 -1000 atoms in group type2 -compute charge2 type2 property/atom q -compute q2 type2 reduce ave c_charge2 - -pair_style comb -pair_coeff * * ffield.comb Hf O - -neighbor 0.5 bin -neigh_modify every 10 delay 10 check yes - -timestep 0.00020 - -#dump 1 all cfg 10 *.cfg id type xs ys zs q vx vy vz fx fy fz -#dump_modify 1 element Hf O -thermo_style custom step temp etotal pe evdwl ecoul press vol lx ly lz xz c_q1 c_q2 -thermo_modify norm yes - -fix 1 all nvt temp 300.0 300.0 0.1 -thermo 1 -run 1 -Memory usage per processor = 6.89154 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 - 0 0 -9.8329611 -9.8329611 4.8227648 -14.655726 -137492.1 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 - 1 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.6 -1.8 -Loop time of 0.546675 on 1 procs for 1 steps with 1500 atoms - -Pair time (%) = 0.546282 (99.9281) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00017786 (0.0325349) -Outpt time (%) = 9.60827e-05 (0.0175758) -Other time (%) = 0.000118971 (0.0217626) - -Nlocal: 1500 ave 1500 max 1500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 10100 ave 10100 max 10100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1037500 -Ave neighs/atom = 691.667 -Neighbor list builds = 0 -Dangerous builds = 0 -fix 2 all qeq/comb 1 0.003 file fq.out -run 5 -Memory usage per processor = 7.7117 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 - 1 0.10158794 -9.8329614 -9.8329745 4.8227552 -14.65573 -137441.67 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677 - 2 0.46103391 -9.9338761 -9.9339356 2.1340615 -12.067997 -399232.34 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677 - 3 1.2357276 -9.9338798 -9.9340394 2.1339831 -12.068023 -398831.5 17627.802 25.642 25.957 26.4845 -4.46691 3.2601354 -1.6300677 - 4 2.4216327 -9.9338857 -9.9341985 2.1338653 -12.068064 -398238.96 17627.802 25.642 25.957 26.4845 -4.46691 3.2601311 -1.6300656 - 5 4.0158933 -9.9338815 -9.9344003 2.1336856 -12.068086 -397454.93 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 - 6 6.0146939 -9.9338794 -9.9346563 2.1334629 -12.068119 -396477.31 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 -Loop time of 4.5025 on 1 procs for 5 steps with 1500 atoms - -Pair time (%) = 2.71886 (60.3855) -Neigh time (%) = 0 (0) -Comm time (%) = 0.000733852 (0.0162988) -Outpt time (%) = 0.000444412 (0.00987034) -Other time (%) = 1.78246 (39.5883) - -Nlocal: 1500 ave 1500 max 1500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 10100 ave 10100 max 10100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1037500 -Ave neighs/atom = 691.667 -Neighbor list builds = 0 -Dangerous builds = 0 - -unfix 1 -fix 1 all box/relax aniso 0.0 vmax 0.0002 -minimize 1.0e-12 1.0e-18 1000 10000 -Memory usage per processor = 9.18798 Mbytes -Step Temp TotEng PotEng E_vdwl E_coul Press Volume Lx Ly Lz Xz q1 q2 - 6 6.0146939 -10.070461 -10.071238 1.978649 -12.049887 -453007.2 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 - 7 6.0146939 -10.091347 -10.092124 1.9597502 -12.051874 -263170.24 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 - 8 6.0146939 -10.09497 -10.095747 1.9575878 -12.053335 -167913.12 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 - 9 6.0146939 -10.098056 -10.098833 1.9582861 -12.057119 -188050 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 - 10 6.0146939 -10.098434 -10.099211 1.9582299 -12.057441 -178301.71 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 - 11 6.0146939 -10.098434 -10.099211 1.9582299 -12.057441 -178301.71 17627.802 25.642 25.957 26.4845 -4.46691 3.2601265 -1.6300633 -Loop time of 22.3239 on 1 procs for 5 steps with 1500 atoms - -Minimization stats: - Stopping criterion = linesearch alpha is zero - Energy initial, next-to-last, final = - -10.0712383846 -10.0992114169 -10.0992114169 - Force two-norm initial, final = 163.811 26.5741 - Force max component initial, final = 8.31614 2.13371 - Final line search alpha, max atom move = 2.23478e-08 4.76837e-08 - Iterations, force evaluations = 5 40 - -Pair time (%) = 22.314 (99.956) -Neigh time (%) = 0 (0) -Comm time (%) = 0.00569868 (0.0255273) -Outpt time (%) = 0.000417233 (0.001869) -Other time (%) = 0.0037148 (0.0166405) - -Nlocal: 1500 ave 1500 max 1500 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Nghost: 10100 ave 10100 max 10100 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -Neighs: 0 ave 0 max 0 min -Histogram: 1 0 0 0 0 0 0 0 0 0 -FullNghs: 1.0375e+06 ave 1.0375e+06 max 1.0375e+06 min -Histogram: 1 0 0 0 0 0 0 0 0 0 - -Total # of neighbors = 1037500 -Ave neighs/atom = 691.667 -Neighbor list builds = 0 -Dangerous builds = 0