#------------------------------------------------------------------------------- # 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) = 0.24992822 grid = 32 32 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0035847612 estimated relative force accuracy = 1.0795402e-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 0.998407 0.723783 8304 2 98.0151 15.3859 2768 Per MPI rank memory allocation (min/avg/max) = 11.05 | 12.59 | 14.12 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 -4.1498056e+280 194808.45 0.62320209 428.55654 48.937223 48.941464 0 0 22340.449 13436.136 -107.55839 -209742.26 -173867.8 8088.7858 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.10936e-06 8301 2 103.7 9.4657e-05 2767 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.4043e-06 8301 2 103.7 9.38042e-05 2767 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.16372e-06 8301 2 103.7 0.000100948 2767 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.25898e-06 8301 2 103.7 9.97942e-05 2767 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.28939e-06 8301 2 103.7 9.50877e-05 2767 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.10539e-06 8301 2 103.7 9.44541e-05 2767 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.14445e-06 8301 2 103.7 9.15955e-05 2767 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.37347e-06 8301 2 103.7 8.75974e-05 2767 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.24512e-06 8301 2 103.7 9.91017e-05 2767 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.80016e-06 8301 2 103.7 0.000109603 2767 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.43175e-06 8301 2 103.7 9.22053e-05 2767 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.09529e-06 8301 2 103.7 9.39291e-05 2767 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.18979e-06 8301 2 103.7 8.96051e-05 2767 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.42475e-06 8301 2 103.7 0.000117031 2767 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.39547e-06 8301 2 103.7 0.000104783 2767 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.27059e-06 8301 2 103.7 8.89646e-05 2767 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.18065e-06 8301 2 103.7 9.2482e-05 2767 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.24554e-06 8301 2 103.7 9.41021e-05 2767 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.52503e-06 8301 2 103.7 0.000118436 2767 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.22747e-06 8301 2 103.7 0.000124439 2767 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.18116e-06 8301 2 103.7 9.3269e-05 2767 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.73812e-06 8301 2 103.7 0.000161605 2767 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.58517e-06 8301 2 103.7 0.000104469 2767 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.10392e-06 8301 2 103.7 0.00010134 2767 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.207e-06 8301 2 103.7 0.000108907 2767 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.47457e-06 8301 2 103.7 0.000121744 2767 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.33845e-06 8301 2 103.7 9.34461e-05 2767 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.39172e-06 8301 2 103.7 9.21824e-05 2767 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.08649e-06 8301 2 103.7 9.29722e-05 2767 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.15727e-06 8301 2 103.7 9.11395e-05 2767 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.17467e-06 8301 2 103.7 0.000123338 2767 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.37273e-06 8301 2 103.7 9.43398e-05 2767 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.32247e-06 8301 2 103.7 0.000104873 2767 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.20036e-06 8301 2 103.7 9.31171e-05 2767 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.30979e-06 8301 2 103.7 9.80018e-05 2767 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.22611e-06 8301 2 103.7 8.47348e-05 2767 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.33676e-06 8301 2 103.7 0.00010531 2767 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.15916e-06 8301 2 103.7 9.24989e-05 2767 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.13029e-06 8301 2 103.7 0.00010413 2767 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.16108e-06 8301 2 103.7 9.2831e-05 2767 SHAKE stats (type/ave/delta/count) on step 2050000 2 0.97 1.57507e-06 8301 2 103.7 9.62745e-05 2767 SHAKE stats (type/ave/delta/count) on step 2100000 2 0.97 1.16093e-06 8301 2 103.7 8.65384e-05 2767 SHAKE stats (type/ave/delta/count) on step 2150000 2 0.97 1.25206e-06 8301 2 103.7 9.80735e-05 2767 SHAKE stats (type/ave/delta/count) on step 2200000 2 0.97 1.51058e-06 8301 2 103.7 0.000103623 2767 SHAKE stats (type/ave/delta/count) on step 2250000 2 0.97 1.27947e-06 8301 2 103.7 9.59556e-05 2767 SHAKE stats (type/ave/delta/count) on step 2300000 2 0.97 1.27069e-06 8301 2 103.7 0.000111327 2767 SHAKE stats (type/ave/delta/count) on step 2350000 2 0.97 1.16137e-06 8301 2 103.7 9.97466e-05 2767 SHAKE stats (type/ave/delta/count) on step 2400000 2 0.97 1.24261e-06 8301 2 103.7 9.67969e-05 2767 SHAKE stats (type/ave/delta/count) on step 2450000 2 0.97 1.37166e-06 8301 2 103.7 0.000103569 2767 SHAKE stats (type/ave/delta/count) on step 2500000 2 0.97 1.21157e-06 8301 2 103.7 9.07435e-05 2767 SHAKE stats (type/ave/delta/count) on step 2550000 2 0.97 1.11448e-06 8301 2 103.7 8.96402e-05 2767 SHAKE stats (type/ave/delta/count) on step 2600000 2 0.97 1.36924e-06 8301 2 103.7 0.00010518 2767 SHAKE stats (type/ave/delta/count) on step 2650000 2 0.97 1.14073e-06 8301 2 103.7 9.2335e-05 2767 SHAKE stats (type/ave/delta/count) on step 2700000 2 0.97 1.4625e-06 8301 2 103.7 0.000124912 2767 SHAKE stats (type/ave/delta/count) on step 2750000 2 0.97 1.44839e-06 8301 2 103.7 0.000112733 2767 SHAKE stats (type/ave/delta/count) on step 2800000 2 0.97 1.19732e-06 8301 2 103.7 8.83958e-05 2767 SHAKE stats (type/ave/delta/count) on step 2850000 2 0.97 1.24284e-06 8301 2 103.7 9.89314e-05 2767 SHAKE stats (type/ave/delta/count) on step 2900000 2 0.97 1.53998e-06 8301 2 103.7 0.000108704 2767 SHAKE stats (type/ave/delta/count) on step 2950000 2 0.97 1.24733e-06 8301 2 103.7 9.61732e-05 2767 SHAKE stats (type/ave/delta/count) on step 3000000 2 0.97 1.19397e-06 8301 2 103.7 9.29044e-05 2767 ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) Last command: run 3000000