LAMMPS (17 Jul 2010-ICMS) #Input file for CO2 boundary p p p units metal atom_style full read_data initial.conf 1 = max bonds/atom 1 = max angles/atom orthogonal box = (-25 -25 -25) to (25 25 25) 2 by 2 by 2 processor grid 1401 atoms 934 bonds 467 angles 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors mass 1 12.0107 mass 2 15.9994 pair_style lj/charmm/coul/long 16.0 18.0 18.0 kspace_style pppm 5.0e-5 pair_coeff 1 1 0.0023266827 2.800 pair_coeff 1 2 0.0039798693 2.925 pair_coeff 2 2 0.0068077011 3.050 bond_style harmonic bond_coeff 1 0.0 1.16 angle_style cosine angle_coeff 1 1000.0 velocity all create 300.0 234324324 dist gaussian mom yes rot yes thermo_style multi thermo 100 thermo_modify norm no fix 1 all nve fix 2 all shake 0.0001 20 1000 b 1 0 = # of size 2 clusters 467 = # of size 3 clusters 0 = # of size 4 clusters 0 = # of frozen angles #dump 1 all dcd 50 co2.dcd #dump_modify 1 unwrap yes timestep 0.001 run 1000 PPPM initialization ... G vector = 0.137869 grid = 12 12 12 stencil order = 5 RMS precision = 2.58637e-05 using double precision FFTs brick FFT buffer size/proc = 1331 288 1089 SHAKE stats (type/ave/delta) on step 0 1 1.16 0.000245752 Memory usage per processor = 3.41836 Mbytes ---------------- Step 0 ----- CPU = 0.0000 (sec) ---------------- TotEng = 35.0904 KinEng = 54.2893 Temp = 385.7930 PotEng = -19.1989 E_bond = 0.0000 E_angle = 0.0017 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.8333 E_coul = 379.9710 E_long = -384.3382 Press = -694.9247 ---------------- Step 100 ----- CPU = 0.1934 (sec) ---------------- TotEng = 42.5961 KinEng = 38.1201 Temp = 270.8911 PotEng = 4.4760 E_bond = 0.0000 E_angle = 23.5589 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4680 E_coul = 379.7258 E_long = -384.3407 Press = -178.4671 ---------------- Step 200 ----- CPU = 0.3851 (sec) ---------------- TotEng = 75.0052 KinEng = 30.9867 Temp = 220.1990 PotEng = 44.0185 E_bond = 0.0000 E_angle = 63.0269 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.3057 E_coul = 379.6368 E_long = -384.3394 Press = -135.5357 ---------------- Step 300 ----- CPU = 0.5834 (sec) ---------------- TotEng = 77.4271 KinEng = 30.5299 Temp = 216.9532 PotEng = 46.8972 E_bond = 0.0000 E_angle = 65.9864 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.6580 E_coul = 379.9092 E_long = -384.3405 Press = -163.6462 ---------------- Step 400 ----- CPU = 0.7863 (sec) ---------------- TotEng = 46.7377 KinEng = 37.3939 Temp = 265.7307 PotEng = 9.3438 E_bond = 0.0000 E_angle = 28.6080 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4412 E_coul = 379.5268 E_long = -384.3499 Press = -207.4899 ---------------- Step 500 ----- CPU = 0.9940 (sec) ---------------- TotEng = 23.8806 KinEng = 42.3139 Temp = 300.6929 PotEng = -18.4333 E_bond = 0.0000 E_angle = 0.7757 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.5338 E_coul = 379.6793 E_long = -384.3545 Press = -237.7282 ---------------- Step 600 ----- CPU = 1.1984 (sec) ---------------- TotEng = 39.0623 KinEng = 38.7620 Temp = 275.4523 PotEng = 0.3003 E_bond = 0.0000 E_angle = 19.2507 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.4266 E_coul = 379.8267 E_long = -384.3504 Press = -203.5746 ---------------- Step 700 ----- CPU = 1.4027 (sec) ---------------- TotEng = 71.8755 KinEng = 32.0455 Temp = 227.7235 PotEng = 39.8300 E_bond = 0.0000 E_angle = 59.1825 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.9806 E_coul = 379.9718 E_long = -384.3438 Press = -184.4880 ---------------- Step 800 ----- CPU = 1.6149 (sec) ---------------- TotEng = 78.7212 KinEng = 30.0179 Temp = 213.3144 PotEng = 48.7034 E_bond = 0.0000 E_angle = 67.5419 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.3430 E_coul = 379.8468 E_long = -384.3424 Press = -120.8773 ---------------- Step 900 ----- CPU = 1.8265 (sec) ---------------- TotEng = 50.8743 KinEng = 36.4012 Temp = 258.6760 PotEng = 14.4731 E_bond = 0.0000 E_angle = 33.6329 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.7502 E_coul = 379.9360 E_long = -384.3456 Press = -184.9539 SHAKE stats (type/ave/delta) on step 1000 1 1.16 6.19891e-11 ---------------- Step 1000 ----- CPU = 2.0407 (sec) ---------------- TotEng = 25.4350 KinEng = 41.6527 Temp = 295.9942 PotEng = -16.2177 E_bond = 0.0000 E_angle = 2.6408 E_dihed = 0.0000 E_impro = 0.0000 E_vdwl = -14.2387 E_coul = 379.7244 E_long = -384.3442 Press = -189.5110 Loop time of 2.04071 on 8 procs for 1000 steps with 1401 atoms Pair time (%) = 0.924563 (45.306) Bond time (%) = 0.00475609 (0.233061) Kspce time (%) = 0.822727 (40.3157) Neigh time (%) = 0.0147612 (0.723337) Comm time (%) = 0.161837 (7.93045) Outpt time (%) = 0.000599414 (0.0293728) Other time (%) = 0.111465 (5.46208) FFT time (% of Kspce) = 0.081569 (9.91446) FFT Gflps 3d (1d only) = 3.15849 33.7688 Nlocal: 175.125 ave 249 max 128 min Histogram: 1 1 0 4 0 1 0 0 0 1 Nghost: 2794.25 ave 2951 max 2660 min Histogram: 2 0 1 0 2 0 1 1 0 1 Neighs: 33922.1 ave 52360 max 22239 min Histogram: 1 0 1 3 2 0 0 0 0 1 Total # of neighbors = 271377 Ave neighs/atom = 193.702 Ave special neighs/atom = 2 Neighbor list builds = 13 Dangerous builds = 0