#------------------------------------------------------------------------------- # Stage 2.4: NVT integration for 3 ns with a timestep of 1 fs # Temperature 298.2 K #------------------------------------------------------------------------------- # Fix shake is needed for water in pcff+ fix shaken all shake .0001 20 50000 a 2 b 2 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 2768 = # of frozen angles find clusters CPU = 0.001 seconds reset_timestep 0 thermo_style custom step v_time press vol v_sysdensity temp ebond eangle edihed eimp evdwl ecoul etail elong pe ke thermo ${Nthermo} thermo 0 fix 1 movable nvt temp 298.2 298.2 100 drag 0.0 fix 2 movable ave/time 1 300000 300000 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_averages.txt off 1 fix 3 movable ave/time 300 1 300 v_time c_thermo_temp c_thermo_press v_sysvol v_sysdensity v_etotal v_pe v_ke v_evdwl v_coulomb v_sxx v_syy v_szz v_syz v_sxz v_sxy file 2.4_instantaneous.txt restart 3000000 2.4.restart dump sci all custom 300000 2.4.xyz id mol type q xs ys zs timestep 1 run 3000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2499137 grid = 32 32 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0035866273 estimated relative force accuracy = 1.0801022e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7406 2048 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.998437 0.749618 8304 2 98.0277 16.2049 2768 Per MPI rank memory allocation (min/avg/max) = 11.05 | 12.62 | 14.11 Mbytes Step v_time Press Volume v_sysdensity Temp E_bond E_angle E_dihed E_impro E_vdwl E_coul E_tail E_long PotEng KinEng 0 1e-06 -1.5905376e+288 195013.51 0.62254678 428.55654 51.908738 49.497761 0 0 22370.843 13100.64 -107.44529 -209730.05 -174157.16 8088.7858 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 4.14389e-06 8301 2 103.7 0.000115686 2767 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 3.7773e-06 8301 2 103.7 9.58661e-05 2767 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 3.02189e-06 8301 2 103.7 9.80666e-05 2767 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 3.7334e-06 8301 2 103.7 0.00011209 2767 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.2936e-06 8301 2 103.7 0.000102076 2767 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.02699e-06 8301 2 103.7 9.10537e-05 2767 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.3393e-06 8301 2 103.7 9.98129e-05 2767 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.21057e-06 8301 2 103.7 9.10587e-05 2767 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.30188e-06 8301 2 103.7 0.000103948 2767 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.45663e-06 8301 2 103.7 0.000101769 2767 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.19824e-06 8301 2 103.7 0.000102855 2767 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.02452e-06 8301 2 103.7 9.06687e-05 2767 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.31877e-06 8301 2 103.7 0.000106333 2767 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.42134e-06 8301 2 103.7 0.000100699 2767 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.44642e-06 8301 2 103.7 0.000124581 2767 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.23188e-06 8301 2 103.7 9.68917e-05 2767 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.68759e-06 8301 2 103.7 0.000119821 2767 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.27181e-06 8301 2 103.7 0.000111367 2767 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.21563e-06 8301 2 103.7 0.000102439 2767 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.25734e-06 8301 2 103.7 9.15542e-05 2767 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.119e-06 8301 2 103.7 0.000107047 2767 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.4681e-06 8301 2 103.7 9.91884e-05 2767 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.12113e-06 8301 2 103.7 0.000123939 2767 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.18162e-06 8301 2 103.7 0.000104834 2767 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.22941e-06 8301 2 103.7 8.89609e-05 2767 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.55067e-06 8301 2 103.7 0.000109093 2767 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.45093e-06 8301 2 103.7 0.000129152 2767 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.17844e-06 8301 2 103.7 9.15478e-05 2767 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.28763e-06 8301 2 103.7 9.41543e-05 2767 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.27756e-06 8301 2 103.7 9.4838e-05 2767 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.17352e-06 8301 2 103.7 0.000116705 2767 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.17797e-06 8301 2 103.7 9.65346e-05 2767 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.36925e-06 8301 2 103.7 0.000106888 2767 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.50379e-06 8301 2 103.7 9.35018e-05 2767 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.78126e-06 8301 2 103.7 0.000126022 2767 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.3158e-06 8301 2 103.7 0.000129001 2767 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.27798e-06 8301 2 103.7 0.00012571 2767 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.25155e-06 8301 2 103.7 8.83516e-05 2767 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.18759e-06 8301 2 103.7 8.94034e-05 2767 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.3014e-06 8301 2 103.7 0.000104227 2767 SHAKE stats (type/ave/delta/count) on step 2050000 2 0.97 1.31209e-06 8301 2 103.7 0.000122453 2767 SHAKE stats (type/ave/delta/count) on step 2100000 2 0.97 1.24627e-06 8301 2 103.7 9.69584e-05 2767 SHAKE stats (type/ave/delta/count) on step 2150000 2 0.97 1.23399e-06 8301 2 103.7 9.7875e-05 2767 SHAKE stats (type/ave/delta/count) on step 2200000 2 0.97 1.35614e-06 8301 2 103.7 0.000107717 2767 SHAKE stats (type/ave/delta/count) on step 2250000 2 0.97 1.3634e-06 8301 2 103.7 0.000103062 2767 SHAKE stats (type/ave/delta/count) on step 2300000 2 0.97 1.87356e-06 8301 2 103.7 0.000126693 2767 SHAKE stats (type/ave/delta/count) on step 2350000 2 0.97 1.59423e-06 8301 2 103.7 0.000105708 2767 SHAKE stats (type/ave/delta/count) on step 2400000 2 0.97 1.21681e-06 8301 2 103.7 8.96925e-05 2767 SHAKE stats (type/ave/delta/count) on step 2450000 2 0.97 2.16055e-06 8301 2 103.7 0.000132801 2767 SHAKE stats (type/ave/delta/count) on step 2500000 2 0.97 1.41477e-06 8301 2 103.7 0.000128917 2767 SHAKE stats (type/ave/delta/count) on step 2550000 2 0.97 1.11784e-06 8301 2 103.7 9.15558e-05 2767 SHAKE stats (type/ave/delta/count) on step 2600000 2 0.97 1.25095e-06 8301 2 103.7 9.32082e-05 2767 SHAKE stats (type/ave/delta/count) on step 2650000 2 0.97 1.26061e-06 8301 2 103.7 9.2866e-05 2767 SHAKE stats (type/ave/delta/count) on step 2700000 2 0.97 1.17869e-06 8301 2 103.7 9.74385e-05 2767 SHAKE stats (type/ave/delta/count) on step 2750000 2 0.97 1.06695e-06 8301 2 103.7 9.8603e-05 2767 SHAKE stats (type/ave/delta/count) on step 2800000 2 0.97 1.2923e-06 8301 2 103.7 9.29858e-05 2767 SHAKE stats (type/ave/delta/count) on step 2850000 2 0.97 1.76853e-06 8301 2 103.7 0.000104599 2767 SHAKE stats (type/ave/delta/count) on step 2900000 2 0.97 1.34234e-06 8301 2 103.7 9.6654e-05 2767 SHAKE stats (type/ave/delta/count) on step 2950000 2 0.97 1.24914e-06 8301 2 103.7 0.000101182 2767 SHAKE stats (type/ave/delta/count) on step 3000000 2 0.97 1.1246e-06 8301 2 103.7 9.83144e-05 2767 ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) Last command: run 3000000