#------------------------------------------------------------------------------- # 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) = 0.25607024 grid = 27 27 54 stencil order = 5 estimated absolute RMS force accuracy = 0.0033182577 estimated relative force accuracy = 9.9928346e-06 using double precision KISS FFT 3d grid and FFT values/proc = 5200 1458 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.994994 0.832306 8304 2 96.8937 30.3648 2768 Per MPI rank memory allocation (min/avg/max) = 12.79 | 12.89 | 13.03 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 -4.1824253e+161 92859.486 1.3074058 428.55654 89.37224 266.12338 0 0 25798.952 43659.885 -225.64506 -213492.12 -143677.78 8088.7858 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.23451e-06 8301 2 103.7 9.6705e-05 2767 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.16621e-06 8301 2 103.7 9.18661e-05 2767 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.31436e-06 8301 2 103.7 0.000108341 2767 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.72159e-06 8301 2 103.7 0.000121795 2767 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.62157e-06 8301 2 103.7 9.83998e-05 2767 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.38762e-06 8301 2 103.7 0.000105813 2767 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.07567e-06 8301 2 103.7 8.70807e-05 2767 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.16379e-06 8301 2 103.7 9.11039e-05 2767 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.46814e-06 8301 2 103.7 0.000115269 2767 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.21175e-06 8301 2 103.7 9.39856e-05 2767 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.73893e-06 8301 2 103.7 8.77281e-05 2767 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.80155e-06 8301 2 103.7 0.000142984 2767 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.06079e-06 8301 2 103.7 8.90603e-05 2767 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.08926e-06 8301 2 103.7 9.16013e-05 2767 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.45687e-06 8301 2 103.7 0.000103457 2767 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.19057e-06 8301 2 103.7 0.000101851 2767 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.06967e-06 8301 2 103.7 9.43993e-05 2767 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.2611e-06 8301 2 103.7 8.9286e-05 2767 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.42932e-06 8301 2 103.7 0.000127207 2767 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.28169e-06 8301 2 103.7 8.82161e-05 2767 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.23906e-06 8301 2 103.7 9.82416e-05 2767 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.35684e-06 8301 2 103.7 9.06907e-05 2767 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.41986e-06 8301 2 103.7 0.000102693 2767 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.31447e-06 8301 2 103.7 9.54421e-05 2767 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.26913e-06 8301 2 103.7 9.25223e-05 2767 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.21674e-06 8301 2 103.7 0.000100476 2767 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.22095e-06 8301 2 103.7 9.6793e-05 2767 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.45468e-06 8301 2 103.7 0.000124556 2767 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.24856e-06 8301 2 103.7 9.40275e-05 2767 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.16192e-06 8301 2 103.7 9.54919e-05 2767 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.64579e-06 8301 2 103.7 0.000101985 2767 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.25105e-06 8301 2 103.7 9.37408e-05 2767 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.37067e-06 8301 2 103.7 9.35776e-05 2767 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.08042e-06 8301 2 103.7 9.70951e-05 2767 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.26004e-06 8301 2 103.7 9.48724e-05 2767 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.2614e-06 8301 2 103.7 8.85993e-05 2767 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.45619e-06 8301 2 103.7 9.77982e-05 2767 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.08649e-06 8301 2 103.7 8.65495e-05 2767 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.14236e-06 8301 2 103.7 0.000113038 2767 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.11811e-06 8301 2 103.7 8.947e-05 2767 ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) Last command: run 2000000