#------------------------------------------------------------------------------- # 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 2699 = # 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 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) = 0.2563291 grid = 24 36 45 stencil order = 5 estimated absolute RMS force accuracy = 0.0033592717 estimated relative force accuracy = 1.0116347e-05 using double precision KISS FFT 3d grid and FFT values/proc = 5472 1728 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.996345 0.733172 8097 2 97.789 27.567 2699 Per MPI rank memory allocation (min/avg/max) = 12.81 | 12.92 | 13.09 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 -4.201757e+258 91446.309 1.3291045 427.22241 99.86961 123.27902 0 0 26364.214 20690.929 -226.3957 -217666.58 -170388.29 7943.8987 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.28699e-06 8094 2 103.7 9.92063e-05 2698 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.33029e-06 8094 2 103.7 8.77974e-05 2698 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.29295e-06 8094 2 103.7 0.000112349 2698 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.28981e-06 8094 2 103.7 9.91453e-05 2698 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.88317e-06 8094 2 103.7 0.00013158 2698 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.1949e-06 8094 2 103.7 9.39766e-05 2698 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.33231e-06 8094 2 103.7 9.09446e-05 2698 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.47513e-06 8094 2 103.7 0.000112535 2698 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.06383e-06 8094 2 103.7 0.000114333 2698 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.83148e-06 8094 2 103.7 0.000115295 2698 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.35553e-06 8094 2 103.7 0.000107341 2698 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.3274e-06 8094 2 103.7 9.45444e-05 2698 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.06018e-06 8094 2 103.7 0.00010042 2698 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.22876e-06 8094 2 103.7 8.90518e-05 2698 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.11282e-06 8094 2 103.7 9.14937e-05 2698 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.10958e-06 8094 2 103.7 8.61175e-05 2698 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.27947e-06 8094 2 103.7 9.41985e-05 2698 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.18057e-06 8094 2 103.7 9.0746e-05 2698 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.11972e-06 8094 2 103.7 8.92801e-05 2698 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.47011e-06 8094 2 103.7 9.39221e-05 2698 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.4562e-06 8094 2 103.7 0.000105635 2698 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.28185e-06 8094 2 103.7 9.80528e-05 2698 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.21771e-06 8094 2 103.7 9.4499e-05 2698 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.17863e-06 8094 2 103.7 9.04221e-05 2698 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.17437e-06 8094 2 103.7 9.13188e-05 2698 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.38087e-06 8094 2 103.7 9.8999e-05 2698 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.0541e-06 8094 2 103.7 9.37377e-05 2698 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.05838e-06 8094 2 103.7 9.06086e-05 2698 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.63014e-06 8094 2 103.7 9.99132e-05 2698 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.52305e-06 8094 2 103.7 0.000119228 2698 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.71565e-06 8094 2 103.7 0.000104541 2698 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.3297e-06 8094 2 103.7 0.000103643 2698 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.07076e-06 8094 2 103.7 9.18369e-05 2698 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.13058e-06 8094 2 103.7 0.000104083 2698 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.15942e-06 8094 2 103.7 0.000109022 2698 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.03534e-06 8094 2 103.7 9.07628e-05 2698 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.30257e-06 8094 2 103.7 8.89844e-05 2698 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.54168e-06 8094 2 103.7 0.000118376 2698 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.41207e-06 8094 2 103.7 0.000114014 2698 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.44081e-06 8094 2 103.7 9.91816e-05 2698 ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) Last command: run 2000000