#------------------------------------------------------------------------------- # Stage 2.4: NVT integration for 2 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 = 0.002 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 200000 200000 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 200 1 200 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 2000000 2.4.restart dump sci all custom 200000 2.4.xyz id mol type q xs ys zs timestep 1 run 2000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.25715038 grid = 32 32 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0030623966 estimated relative force accuracy = 9.2223163e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5865 2048 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.994185 0.7616 8304 2 96.9073 29.7952 2768 Per MPI rank memory allocation (min/avg/max) = 12.92 | 12.99 | 13.12 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 -1.8509741e+10 92859.487 1.3074058 428.55654 53.175186 282.9125 0 0 25864.587 44200.38 -225.64506 -214289.11 -143888.05 8088.7858 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.15717e-06 8301 2 103.7 0.00010281 2767 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.16367e-06 8301 2 103.7 0.000107842 2767 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.34623e-06 8301 2 103.7 9.16246e-05 2767 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.10753e-06 8301 2 103.7 9.42278e-05 2767 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.46767e-06 8301 2 103.7 0.000102566 2767 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.41548e-06 8301 2 103.7 0.000117039 2767 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.93106e-06 8301 2 103.7 0.00010328 2767 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.29935e-06 8301 2 103.7 0.000102638 2767 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.22513e-06 8301 2 103.7 9.73367e-05 2767 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.18146e-06 8301 2 103.7 9.80174e-05 2767 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.39664e-06 8301 2 103.7 9.4781e-05 2767 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.08651e-06 8301 2 103.7 9.01914e-05 2767 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.12651e-06 8301 2 103.7 0.000105777 2767 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.28492e-06 8301 2 103.7 0.000108093 2767 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.17741e-06 8301 2 103.7 0.000103858 2767 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.15556e-06 8301 2 103.7 8.95266e-05 2767 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.66877e-06 8301 2 103.7 0.000126712 2767 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.12689e-06 8301 2 103.7 8.57204e-05 2767 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.24479e-06 8301 2 103.7 9.73361e-05 2767 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.59597e-06 8301 2 103.7 0.000107284 2767 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.53045e-06 8301 2 103.7 0.000106383 2767 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.32585e-06 8301 2 103.7 0.000129984 2767 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.51911e-06 8301 2 103.7 0.000107701 2767 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.18259e-06 8301 2 103.7 8.91085e-05 2767 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.40874e-06 8301 2 103.7 0.000102391 2767 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.19635e-06 8301 2 103.7 0.000119451 2767 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.13438e-06 8301 2 103.7 9.28236e-05 2767 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.26734e-06 8301 2 103.7 9.5431e-05 2767 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.49518e-06 8301 2 103.7 0.000101153 2767 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.13498e-06 8301 2 103.7 9.52654e-05 2767 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.74373e-06 8301 2 103.7 0.000115898 2767 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.13693e-06 8301 2 103.7 8.8055e-05 2767 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.22835e-06 8301 2 103.7 0.000101407 2767 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.34058e-06 8301 2 103.7 0.000103553 2767 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.46308e-06 8301 2 103.7 0.000101551 2767 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.3673e-06 8301 2 103.7 9.28184e-05 2767 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.30617e-06 8301 2 103.7 9.41122e-05 2767 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.26223e-06 8301 2 103.7 0.000104904 2767 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 9.92925e-07 8301 2 103.7 9.1098e-05 2767 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.49797e-06 8301 2 103.7 0.000107167 2767 ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) Last command: run 2000000