#------------------------------------------------------------------------------- # 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 = 0.001 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 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 fix 4 fixed setforce 0.0 0.0 0.0 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) = 0.25521295 grid = 30 30 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0034782505 estimated relative force accuracy = 1.0474648e-05 using double precision KISS FFT 3d grid and FFT values/proc = 11132 3600 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.993626 0.844691 8304 2 96.5149 39.0247 2768 Per MPI rank memory allocation (min/avg/max) = 12.73 | 14.07 | 15.19 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 3.1535648e+193 138883.57 1.4446493 414.51708 246.31078 336.18929 0 0 34015.27 -9200.4292 -332.49292 -272850.48 -247453.14 8772.7364 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.14933e-06 8301 2 103.7 8.87729e-05 2767 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.55023e-06 8301 2 103.7 0.000121897 2767 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.26939e-06 8301 2 103.7 0.00010168 2767 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.42656e-06 8301 2 103.7 0.000105047 2767 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.09045e-06 8301 2 103.7 9.00889e-05 2767 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.03173e-06 8301 2 103.7 9.56769e-05 2767 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.21683e-06 8301 2 103.7 9.58073e-05 2767 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.19615e-06 8301 2 103.7 0.000102264 2767 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.64885e-06 8301 2 103.7 0.000124297 2767 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.17823e-06 8301 2 103.7 0.000109182 2767 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.18555e-06 8301 2 103.7 0.000113173 2767 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.31794e-06 8301 2 103.7 9.25423e-05 2767 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.43822e-06 8301 2 103.7 0.000108501 2767 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.68551e-06 8301 2 103.7 0.000111487 2767 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.36473e-06 8301 2 103.7 0.000110195 2767 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.24788e-06 8301 2 103.7 9.11303e-05 2767 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.10759e-06 8301 2 103.7 9.32413e-05 2767 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.4442e-06 8301 2 103.7 9.66536e-05 2767 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.17569e-06 8301 2 103.7 9.83351e-05 2767 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.21603e-06 8301 2 103.7 0.000101229 2767 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.2306e-06 8301 2 103.7 9.16224e-05 2767 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.23249e-06 8301 2 103.7 9.27374e-05 2767 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.2583e-06 8301 2 103.7 9.67142e-05 2767 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.20164e-06 8301 2 103.7 0.000103123 2767 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.22927e-06 8301 2 103.7 0.000126513 2767 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.296e-06 8301 2 103.7 0.000102676 2767 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.22837e-06 8301 2 103.7 0.00010896 2767 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.34673e-06 8301 2 103.7 9.44818e-05 2767 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.15425e-06 8301 2 103.7 8.86018e-05 2767 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.58569e-06 8301 2 103.7 0.000101906 2767 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.28932e-06 8301 2 103.7 9.29689e-05 2767 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.20183e-06 8301 2 103.7 9.26137e-05 2767 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.45458e-06 8301 2 103.7 0.000111065 2767 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.27487e-06 8301 2 103.7 0.00010376 2767 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.55171e-06 8301 2 103.7 0.000110705 2767 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.36471e-06 8301 2 103.7 9.38844e-05 2767 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.30698e-06 8301 2 103.7 0.00010321 2767 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.3507e-06 8301 2 103.7 9.77922e-05 2767 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.08953e-06 8301 2 103.7 9.19895e-05 2767 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.51677e-06 8301 2 103.7 0.00010182 2767 ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) Last command: run 2000000