#------------------------------------------------------------------------------- # 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 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) = 0.25787546 grid = 30 30 48 stencil order = 5 estimated absolute RMS force accuracy = 0.002900781 estimated relative force accuracy = 8.7356158e-06 using double precision KISS FFT 3d grid and FFT values/proc = 9196 2700 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.993887 0.55384 8304 2 96.9263 32.6 2768 Per MPI rank memory allocation (min/avg/max) = 13.85 | 14.09 | 14.25 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 -1.3999724e+17 92859.485 1.3074059 428.55654 118.15643 277.72392 0 0 25495.458 42032.114 -225.64506 -215158.55 -147235.1 8088.7858 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.16671e-06 8301 2 103.7 0.000104144 2767 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.18945e-06 8301 2 103.7 9.63314e-05 2767 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.35739e-06 8301 2 103.7 9.9493e-05 2767 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.21151e-06 8301 2 103.7 9.72216e-05 2767 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.47569e-06 8301 2 103.7 9.55195e-05 2767 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.07225e-06 8301 2 103.7 0.000113547 2767 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.14131e-06 8301 2 103.7 9.85383e-05 2767 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.35791e-06 8301 2 103.7 9.52102e-05 2767 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.1897e-06 8301 2 103.7 9.43309e-05 2767 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.3918e-06 8301 2 103.7 0.00010447 2767 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.48963e-06 8301 2 103.7 9.90393e-05 2767 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.4081e-06 8301 2 103.7 9.7472e-05 2767 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.23414e-06 8301 2 103.7 0.000111373 2767 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.10686e-06 8301 2 103.7 0.000105741 2767 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.28303e-06 8301 2 103.7 0.000118458 2767 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.20177e-06 8301 2 103.7 0.000100148 2767 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.82263e-06 8301 2 103.7 0.00010826 2767 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.33785e-06 8301 2 103.7 9.61903e-05 2767 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.45453e-06 8301 2 103.7 0.000111086 2767 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.23331e-06 8301 2 103.7 0.000103538 2767 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.36599e-06 8301 2 103.7 9.74182e-05 2767 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.29574e-06 8301 2 103.7 0.000105818 2767 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.10576e-06 8301 2 103.7 0.000123067 2767 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.31535e-06 8301 2 103.7 0.000110135 2767 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.22867e-06 8301 2 103.7 9.2822e-05 2767 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.3559e-06 8301 2 103.7 9.81512e-05 2767 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.27342e-06 8301 2 103.7 9.14147e-05 2767 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.07182e-06 8301 2 103.7 9.25006e-05 2767 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.67107e-06 8301 2 103.7 0.000109673 2767 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.29384e-06 8301 2 103.7 0.000102124 2767 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.69272e-06 8301 2 103.7 0.000118327 2767 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.28735e-06 8301 2 103.7 0.000100373 2767 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.53709e-06 8301 2 103.7 0.000122702 2767 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.55217e-06 8301 2 103.7 9.19296e-05 2767 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.38864e-06 8301 2 103.7 0.000100642 2767 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.19833e-06 8301 2 103.7 0.000106492 2767 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.16329e-06 8301 2 103.7 8.75599e-05 2767 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.34541e-06 8301 2 103.7 9.20611e-05 2767 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.14055e-06 8301 2 103.7 0.000100428 2767 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.31054e-06 8301 2 103.7 0.000102786 2767 ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) Last command: run 2000000