#------------------------------------------------------------------------------- # Stage 2.4: NVT integration for 5 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 1928 = # 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 500000 500000 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 500 1 500 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 5000000 2.4.restart dump sci all custom 500000 2.4.xyz id mol type q xs ys zs timestep 1 run 5000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32021612 grid = 40 40 64 stencil order = 5 estimated absolute RMS force accuracy = 0.0032184304 estimated relative force accuracy = 9.6922075e-06 using double precision KISS FFT 3d grid and FFT values/proc = 10557 3200 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 1.00017 0.903545 5784 2 97.802 24.0663 1928 Per MPI rank memory allocation (min/avg/max) = 11.39 | 12.54 | 13.23 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 -4.3511609e+141 136142.76 0.63808232 427.16581 20.347602 25.895965 0 0 18354.492 42072.747 -154.3376 -194164 -133690.52 5676.3721 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.13259e-06 5781 2 103.7 9.85209e-05 1927 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.39561e-06 5781 2 103.7 0.000117846 1927 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.27007e-06 5781 2 103.7 0.000102995 1927 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.42011e-06 5781 2 103.7 0.000104721 1927 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.09484e-06 5781 2 103.7 9.44763e-05 1927 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.62938e-06 5781 2 103.7 0.000123232 1927 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.14649e-06 5781 2 103.7 8.70482e-05 1927 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.73513e-06 5781 2 103.7 0.000116106 1927 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.05646e-06 5781 2 103.7 8.82155e-05 1927 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.21812e-06 5781 2 103.7 9.31435e-05 1927 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.13629e-06 5781 2 103.7 9.58905e-05 1927 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.07968e-06 5781 2 103.7 0.00010113 1927 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.39969e-06 5781 2 103.7 9.22038e-05 1927 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.2809e-06 5781 2 103.7 9.59641e-05 1927 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.18339e-06 5781 2 103.7 0.000116894 1927 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.29754e-06 5781 2 103.7 9.75007e-05 1927 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.13585e-06 5781 2 103.7 0.000106698 1927 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.10967e-06 5781 2 103.7 9.94644e-05 1927 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.54909e-06 5781 2 103.7 9.90722e-05 1927 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.55333e-06 5781 2 103.7 0.000108355 1927 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.21316e-06 5781 2 103.7 9.22905e-05 1927 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.11681e-06 5781 2 103.7 9.56171e-05 1927 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.13726e-06 5781 2 103.7 0.000102753 1927 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.12604e-06 5781 2 103.7 9.68308e-05 1927 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.17866e-06 5781 2 103.7 8.61404e-05 1927 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.46346e-06 5781 2 103.7 0.000108568 1927 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.50859e-06 5781 2 103.7 0.000120876 1927 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.751e-06 5781 2 103.7 0.000115834 1927 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.48473e-06 5781 2 103.7 9.583e-05 1927 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.26221e-06 5781 2 103.7 0.000100739 1927 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.24583e-06 5781 2 103.7 0.000100119 1927 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.22023e-06 5781 2 103.7 0.000118284 1927 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.29206e-06 5781 2 103.7 0.000110318 1927 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.15072e-06 5781 2 103.7 9.20999e-05 1927 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.17242e-06 5781 2 103.7 9.36984e-05 1927 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.28844e-06 5781 2 103.7 9.39771e-05 1927 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.41114e-06 5781 2 103.7 9.23789e-05 1927 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.48856e-06 5781 2 103.7 9.6194e-05 1927 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.21818e-06 5781 2 103.7 0.000101013 1927 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.37555e-06 5781 2 103.7 0.000101091 1927 SHAKE stats (type/ave/delta/count) on step 2050000 2 0.97 1.16897e-06 5781 2 103.7 9.14541e-05 1927 SHAKE stats (type/ave/delta/count) on step 2100000 2 0.97 1.42456e-06 5781 2 103.7 0.000120389 1927 SHAKE stats (type/ave/delta/count) on step 2150000 2 0.97 1.71226e-06 5781 2 103.7 0.000127897 1927 SHAKE stats (type/ave/delta/count) on step 2200000 2 0.97 1.4281e-06 5781 2 103.7 8.49699e-05 1927 SHAKE stats (type/ave/delta/count) on step 2250000 2 0.97 1.27533e-06 5781 2 103.7 0.000100052 1927 SHAKE stats (type/ave/delta/count) on step 2300000 2 0.97 1.13515e-06 5781 2 103.7 0.000112081 1927 SHAKE stats (type/ave/delta/count) on step 2350000 2 0.97 1.36913e-06 5781 2 103.7 0.000102701 1927 SHAKE stats (type/ave/delta/count) on step 2400000 2 0.97 1.29989e-06 5781 2 103.7 9.65445e-05 1927 SHAKE stats (type/ave/delta/count) on step 2450000 2 0.97 1.14779e-06 5781 2 103.7 0.000100271 1927 SHAKE stats (type/ave/delta/count) on step 2500000 2 0.97 1.33146e-06 5781 2 103.7 0.000118678 1927 SHAKE stats (type/ave/delta/count) on step 2550000 2 0.97 1.01898e-06 5781 2 103.7 8.95783e-05 1927 SHAKE stats (type/ave/delta/count) on step 2600000 2 0.97 1.55498e-06 5781 2 103.7 0.000160104 1927 SHAKE stats (type/ave/delta/count) on step 2650000 2 0.97 1.31993e-06 5781 2 103.7 9.95216e-05 1927 SHAKE stats (type/ave/delta/count) on step 2700000 2 0.97 1.14376e-06 5781 2 103.7 9.37925e-05 1927 SHAKE stats (type/ave/delta/count) on step 2750000 2 0.97 1.0778e-06 5781 2 103.7 8.60251e-05 1927 SHAKE stats (type/ave/delta/count) on step 2800000 2 0.97 1.06726e-06 5781 2 103.7 0.000104773 1927 SHAKE stats (type/ave/delta/count) on step 2850000 2 0.97 1.09557e-06 5781 2 103.7 0.000103158 1927 SHAKE stats (type/ave/delta/count) on step 2900000 2 0.97 1.49515e-06 5781 2 103.7 0.000104565 1927 SHAKE stats (type/ave/delta/count) on step 2950000 2 0.97 1.52433e-06 5781 2 103.7 0.000127791 1927 SHAKE stats (type/ave/delta/count) on step 3000000 2 0.97 1.32514e-06 5781 2 103.7 0.000119064 1927 SHAKE stats (type/ave/delta/count) on step 3050000 2 0.97 1.21475e-06 5781 2 103.7 0.000115418 1927 SHAKE stats (type/ave/delta/count) on step 3100000 2 0.97 1.00439e-06 5781 2 103.7 8.94634e-05 1927 SHAKE stats (type/ave/delta/count) on step 3150000 2 0.97 1.17991e-06 5781 2 103.7 8.9717e-05 1927 SHAKE stats (type/ave/delta/count) on step 3200000 2 0.97 1.19679e-06 5781 2 103.7 0.000108346 1927 SHAKE stats (type/ave/delta/count) on step 3250000 2 0.97 1.28421e-06 5781 2 103.7 0.000101725 1927 SHAKE stats (type/ave/delta/count) on step 3300000 2 0.97 1.16266e-06 5781 2 103.7 9.22944e-05 1927 SHAKE stats (type/ave/delta/count) on step 3350000 2 0.97 1.02156e-06 5781 2 103.7 9.14964e-05 1927 SHAKE stats (type/ave/delta/count) on step 3400000 2 0.97 1.47086e-06 5781 2 103.7 0.000105428 1927 SHAKE stats (type/ave/delta/count) on step 3450000 2 0.97 1.06603e-06 5781 2 103.7 9.66703e-05 1927 SHAKE stats (type/ave/delta/count) on step 3500000 2 0.97 1.21162e-06 5781 2 103.7 9.60596e-05 1927 SHAKE stats (type/ave/delta/count) on step 3550000 2 0.97 1.20169e-06 5781 2 103.7 9.58923e-05 1927 SHAKE stats (type/ave/delta/count) on step 3600000 2 0.97 1.22686e-06 5781 2 103.7 9.00996e-05 1927 SHAKE stats (type/ave/delta/count) on step 3650000 2 0.97 1.31559e-06 5781 2 103.7 0.000100786 1927 SHAKE stats (type/ave/delta/count) on step 3700000 2 0.97 1.16591e-06 5781 2 103.7 9.45908e-05 1927 SHAKE stats (type/ave/delta/count) on step 3750000 2 0.97 1.77778e-06 5781 2 103.7 0.000146393 1927 SHAKE stats (type/ave/delta/count) on step 3800000 2 0.97 1.10888e-06 5781 2 103.7 9.76042e-05 1927 SHAKE stats (type/ave/delta/count) on step 3850000 2 0.97 1.08433e-06 5781 2 103.7 9.74247e-05 1927 SHAKE stats (type/ave/delta/count) on step 3900000 2 0.97 1.11668e-06 5781 2 103.7 9.41108e-05 1927 SHAKE stats (type/ave/delta/count) on step 3950000 2 0.97 1.16438e-06 5781 2 103.7 0.00010253 1927 SHAKE stats (type/ave/delta/count) on step 4000000 2 0.97 1.35764e-06 5781 2 103.7 0.000114003 1927 SHAKE stats (type/ave/delta/count) on step 4050000 2 0.97 1.15943e-06 5781 2 103.7 8.75082e-05 1927 SHAKE stats (type/ave/delta/count) on step 4100000 2 0.97 1.05533e-06 5781 2 103.7 8.69724e-05 1927 SHAKE stats (type/ave/delta/count) on step 4150000 2 0.97 1.21144e-06 5781 2 103.7 9.712e-05 1927 SHAKE stats (type/ave/delta/count) on step 4200000 2 0.97 1.22717e-06 5781 2 103.7 0.00010448 1927 SHAKE stats (type/ave/delta/count) on step 4250000 2 0.97 1.37358e-06 5781 2 103.7 0.000132067 1927 SHAKE stats (type/ave/delta/count) on step 4300000 2 0.97 1.21828e-06 5781 2 103.7 0.000101108 1927 SHAKE stats (type/ave/delta/count) on step 4350000 2 0.97 1.09111e-06 5781 2 103.7 9.33802e-05 1927 SHAKE stats (type/ave/delta/count) on step 4400000 2 0.97 1.22963e-06 5781 2 103.7 9.11325e-05 1927 SHAKE stats (type/ave/delta/count) on step 4450000 2 0.97 1.29609e-06 5781 2 103.7 9.45678e-05 1927 SHAKE stats (type/ave/delta/count) on step 4500000 2 0.97 1.1586e-06 5781 2 103.7 8.83661e-05 1927 SHAKE stats (type/ave/delta/count) on step 4550000 2 0.97 1.20018e-06 5781 2 103.7 9.12688e-05 1927 SHAKE stats (type/ave/delta/count) on step 4600000 2 0.97 1.33626e-06 5781 2 103.7 9.86043e-05 1927 SHAKE stats (type/ave/delta/count) on step 4650000 2 0.97 1.19974e-06 5781 2 103.7 9.89781e-05 1927 SHAKE stats (type/ave/delta/count) on step 4700000 2 0.97 1.28642e-06 5781 2 103.7 0.000107799 1927 SHAKE stats (type/ave/delta/count) on step 4750000 2 0.97 1.2053e-06 5781 2 103.7 0.000100468 1927 SHAKE stats (type/ave/delta/count) on step 4800000 2 0.97 1.11906e-06 5781 2 103.7 8.64679e-05 1927 SHAKE stats (type/ave/delta/count) on step 4850000 2 0.97 1.09108e-06 5781 2 103.7 9.0329e-05 1927 SHAKE stats (type/ave/delta/count) on step 4900000 2 0.97 1.29738e-06 5781 2 103.7 9.52901e-05 1927 SHAKE stats (type/ave/delta/count) on step 4950000 2 0.97 1.17343e-06 5781 2 103.7 8.69407e-05 1927 SHAKE stats (type/ave/delta/count) on step 5000000 2 0.97 1.77167e-06 5781 2 103.7 0.000144497 1927 ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) Last command: run 5000000