#------------------------------------------------------------------------------- # Stage 2.5: NVT integration for 10 ns with a timestep of 1 fs # Temperature 298.15 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 8303 = # 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 298.15 298.15 100 drag 0.0 fix 2 movable ave/time 1 1000000 1000000 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 2.5_averages.txt off 1 fix 3 movable ave/time 1000 1 1000 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 2.5_instantaneous.txt restart 10000000 2.5.restart dump sci all custom 1000000 2.5.xyz id mol type q xs ys zs timestep 1 run 10000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32366646 grid = 72 72 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0035958189 estimated relative force accuracy = 1.0828702e-05 using double precision KISS FFT 3d grid and FFT values/proc = 19375 10368 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.97 2.96206e-11 24909 2 103.7 2.69596e-09 8303 Per MPI rank memory allocation (min/avg/max) = 14.37 | 14.62 | 15.01 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 -281.31823 292264.88 1.246085 303.02714 136.79195 200.01694 0 0 63275.541 264771.11 -1281.9531 -811988.8 -483605.34 17158.447 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.29632e-06 24909 2 103.7 9.5286e-05 8303 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.23933e-06 24909 2 103.7 0.000100348 8303 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.59019e-06 24909 2 103.7 0.000107 8303 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.6126e-06 24909 2 103.7 0.000121633 8303 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.22147e-06 24909 2 103.7 0.000100973 8303 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.33472e-06 24909 2 103.7 0.000113669 8303 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.26812e-06 24909 2 103.7 9.32466e-05 8303 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.62072e-06 24909 2 103.7 0.000116216 8303 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.39515e-06 24909 2 103.7 0.000114415 8303 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.28583e-06 24909 2 103.7 0.000104278 8303 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.49253e-06 24909 2 103.7 0.00011016 8303 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.33715e-06 24909 2 103.7 0.000107107 8303 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.48262e-06 24909 2 103.7 9.6381e-05 8303 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.19835e-06 24909 2 103.7 0.000101739 8303 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.27767e-06 24909 2 103.7 9.82735e-05 8303 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.22686e-06 24909 2 103.7 0.000103265 8303 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.54791e-06 24909 2 103.7 0.000107243 8303 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.21461e-06 24909 2 103.7 0.000108044 8303 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.22247e-06 24909 2 103.7 9.56759e-05 8303 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.37646e-06 24909 2 103.7 9.84303e-05 8303 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.33337e-06 24909 2 103.7 9.88417e-05 8303 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.49179e-06 24909 2 103.7 9.96154e-05 8303 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.22051e-06 24909 2 103.7 0.000103213 8303 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.27259e-06 24909 2 103.7 0.000110977 8303 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.48005e-06 24909 2 103.7 9.63617e-05 8303 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.50067e-06 24909 2 103.7 0.000102814 8303 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.18481e-06 24909 2 103.7 0.000105574 8303 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.93869e-06 24909 2 103.7 0.000131347 8303 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.20187e-06 24909 2 103.7 9.86916e-05 8303 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.39065e-06 24909 2 103.7 0.000100912 8303 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.26701e-06 24909 2 103.7 9.86095e-05 8303 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 1.33964e-06 24909 2 103.7 9.13813e-05 8303 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.42139e-06 24909 2 103.7 9.55829e-05 8303 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.71069e-06 24909 2 103.7 0.000102583 8303 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.23629e-06 24909 2 103.7 9.84159e-05 8303 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.39095e-06 24909 2 103.7 9.64994e-05 8303 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.54741e-06 24909 2 103.7 9.77135e-05 8303 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.32225e-06 24909 2 103.7 0.000106807 8303 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.36405e-06 24909 2 103.7 9.74589e-05 8303 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.19251e-06 24909 2 103.7 9.71451e-05 8303 SHAKE stats (type/ave/delta/count) on step 2050000 2 0.97 1.47792e-06 24909 2 103.7 0.000104896 8303 SHAKE stats (type/ave/delta/count) on step 2100000 2 0.97 1.62032e-06 24909 2 103.7 0.000123545 8303 SHAKE stats (type/ave/delta/count) on step 2150000 2 0.97 1.46241e-06 24909 2 103.7 0.000117684 8303 SHAKE stats (type/ave/delta/count) on step 2200000 2 0.97 1.26284e-06 24909 2 103.7 0.000100346 8303 SHAKE stats (type/ave/delta/count) on step 2250000 2 0.97 1.60561e-06 24909 2 103.7 0.000103282 8303 SHAKE stats (type/ave/delta/count) on step 2300000 2 0.97 1.32013e-06 24909 2 103.7 9.91133e-05 8303 SHAKE stats (type/ave/delta/count) on step 2350000 2 0.97 1.11484e-06 24909 2 103.7 9.76731e-05 8303 SHAKE stats (type/ave/delta/count) on step 2400000 2 0.97 1.29535e-06 24909 2 103.7 0.000103476 8303 SHAKE stats (type/ave/delta/count) on step 2450000 2 0.97 1.50394e-06 24909 2 103.7 0.0001026 8303 SHAKE stats (type/ave/delta/count) on step 2500000 2 0.97 1.45301e-06 24909 2 103.7 0.000115903 8303 SHAKE stats (type/ave/delta/count) on step 2550000 2 0.97 1.19908e-06 24909 2 103.7 0.000104376 8303 SHAKE stats (type/ave/delta/count) on step 2600000 2 0.97 1.52768e-06 24909 2 103.7 0.000106939 8303 SHAKE stats (type/ave/delta/count) on step 2650000 2 0.97 1.25756e-06 24909 2 103.7 9.81675e-05 8303 SHAKE stats (type/ave/delta/count) on step 2700000 2 0.97 1.39173e-06 24909 2 103.7 0.000101106 8303 SHAKE stats (type/ave/delta/count) on step 2750000 2 0.97 1.61801e-06 24909 2 103.7 0.000105412 8303 SHAKE stats (type/ave/delta/count) on step 2800000 2 0.97 1.29007e-06 24909 2 103.7 9.85091e-05 8303 SHAKE stats (type/ave/delta/count) on step 2850000 2 0.97 1.35725e-06 24909 2 103.7 0.000105242 8303 SHAKE stats (type/ave/delta/count) on step 2900000 2 0.97 1.30528e-06 24909 2 103.7 9.58557e-05 8303 SHAKE stats (type/ave/delta/count) on step 2950000 2 0.97 1.26353e-06 24909 2 103.7 9.13256e-05 8303 SHAKE stats (type/ave/delta/count) on step 3000000 2 0.97 1.7635e-06 24909 2 103.7 0.000103354 8303 SHAKE stats (type/ave/delta/count) on step 3050000 2 0.97 1.38718e-06 24909 2 103.7 9.7589e-05 8303 SHAKE stats (type/ave/delta/count) on step 3100000 2 0.97 1.22859e-06 24909 2 103.7 9.81674e-05 8303 SHAKE stats (type/ave/delta/count) on step 3150000 2 0.97 1.28405e-06 24909 2 103.7 0.000103856 8303 SHAKE stats (type/ave/delta/count) on step 3200000 2 0.97 1.28941e-06 24909 2 103.7 0.000112331 8303 SHAKE stats (type/ave/delta/count) on step 3250000 2 0.97 1.45236e-06 24909 2 103.7 0.000105065 8303 SHAKE stats (type/ave/delta/count) on step 3300000 2 0.97 1.5955e-06 24909 2 103.7 0.000102809 8303 SHAKE stats (type/ave/delta/count) on step 3350000 2 0.97 1.29474e-06 24909 2 103.7 9.82981e-05 8303 SHAKE stats (type/ave/delta/count) on step 3400000 2 0.97 1.52379e-06 24909 2 103.7 0.00010064 8303 SHAKE stats (type/ave/delta/count) on step 3450000 2 0.97 1.30013e-06 24909 2 103.7 0.000103792 8303 SHAKE stats (type/ave/delta/count) on step 3500000 2 0.97 1.2279e-06 24909 2 103.7 9.35253e-05 8303 SHAKE stats (type/ave/delta/count) on step 3550000 2 0.97 1.34981e-06 24909 2 103.7 0.000104036 8303 SHAKE stats (type/ave/delta/count) on step 3600000 2 0.97 1.33523e-06 24909 2 103.7 0.000104638 8303 SHAKE stats (type/ave/delta/count) on step 3650000 2 0.97 1.17148e-06 24909 2 103.7 9.61236e-05 8303 SHAKE stats (type/ave/delta/count) on step 3700000 2 0.97 1.33893e-06 24909 2 103.7 9.54379e-05 8303 SHAKE stats (type/ave/delta/count) on step 3750000 2 0.97 1.29454e-06 24909 2 103.7 0.000105711 8303 SHAKE stats (type/ave/delta/count) on step 3800000 2 0.97 1.34866e-06 24909 2 103.7 0.000101853 8303 SHAKE stats (type/ave/delta/count) on step 3850000 2 0.97 1.43635e-06 24909 2 103.7 0.000107662 8303 SHAKE stats (type/ave/delta/count) on step 3900000 2 0.97 1.50979e-06 24909 2 103.7 0.000116379 8303 SHAKE stats (type/ave/delta/count) on step 3950000 2 0.97 1.37392e-06 24909 2 103.7 9.88033e-05 8303 SHAKE stats (type/ave/delta/count) on step 4000000 2 0.97 1.85202e-06 24909 2 103.7 0.000128573 8303 SHAKE stats (type/ave/delta/count) on step 4050000 2 0.97 1.15557e-06 24909 2 103.7 0.000108502 8303 SHAKE stats (type/ave/delta/count) on step 4100000 2 0.97 1.4727e-06 24909 2 103.7 9.40237e-05 8303 SHAKE stats (type/ave/delta/count) on step 4150000 2 0.97 1.635e-06 24909 2 103.7 0.000105675 8303 SHAKE stats (type/ave/delta/count) on step 4200000 2 0.97 1.32276e-06 24909 2 103.7 0.000110521 8303 SHAKE stats (type/ave/delta/count) on step 4250000 2 0.97 1.39303e-06 24909 2 103.7 0.000105264 8303 SHAKE stats (type/ave/delta/count) on step 4300000 2 0.97 1.1658e-06 24909 2 103.7 9.68088e-05 8303 SHAKE stats (type/ave/delta/count) on step 4350000 2 0.97 1.44632e-06 24909 2 103.7 9.8394e-05 8303 SHAKE stats (type/ave/delta/count) on step 4400000 2 0.97 1.37719e-06 24909 2 103.7 0.000108658 8303 SHAKE stats (type/ave/delta/count) on step 4450000 2 0.97 1.68531e-06 24909 2 103.7 0.000120397 8303 SHAKE stats (type/ave/delta/count) on step 4500000 2 0.97 1.23114e-06 24909 2 103.7 9.83921e-05 8303 SHAKE stats (type/ave/delta/count) on step 4550000 2 0.97 1.76212e-06 24909 2 103.7 0.000103282 8303 SHAKE stats (type/ave/delta/count) on step 4600000 2 0.97 1.4317e-06 24909 2 103.7 0.000107205 8303 SHAKE stats (type/ave/delta/count) on step 4650000 2 0.97 1.28956e-06 24909 2 103.7 0.000103271 8303 SHAKE stats (type/ave/delta/count) on step 4700000 2 0.97 1.43278e-06 24909 2 103.7 9.88952e-05 8303 SHAKE stats (type/ave/delta/count) on step 4750000 2 0.97 1.43327e-06 24909 2 103.7 9.88087e-05 8303 SHAKE stats (type/ave/delta/count) on step 4800000 2 0.97 1.27415e-06 24909 2 103.7 9.94761e-05 8303 SHAKE stats (type/ave/delta/count) on step 4850000 2 0.97 1.32036e-06 24909 2 103.7 0.000101462 8303 SHAKE stats (type/ave/delta/count) on step 4900000 2 0.97 1.20111e-06 24909 2 103.7 9.15297e-05 8303 SHAKE stats (type/ave/delta/count) on step 4950000 2 0.97 1.43782e-06 24909 2 103.7 0.000114297 8303 SHAKE stats (type/ave/delta/count) on step 5000000 2 0.97 1.37305e-06 24909 2 103.7 9.8645e-05 8303 SHAKE stats (type/ave/delta/count) on step 5050000 2 0.97 1.41745e-06 24909 2 103.7 0.000102434 8303 SHAKE stats (type/ave/delta/count) on step 5100000 2 0.97 1.53667e-06 24909 2 103.7 0.00010063 8303 SHAKE stats (type/ave/delta/count) on step 5150000 2 0.97 1.40753e-06 24909 2 103.7 0.000100097 8303 SHAKE stats (type/ave/delta/count) on step 5200000 2 0.97 1.47137e-06 24909 2 103.7 9.9276e-05 8303 SHAKE stats (type/ave/delta/count) on step 5250000 2 0.97 1.16349e-06 24909 2 103.7 0.000102425 8303 SHAKE stats (type/ave/delta/count) on step 5300000 2 0.97 1.3094e-06 24909 2 103.7 0.000104332 8303 SHAKE stats (type/ave/delta/count) on step 5350000 2 0.97 1.21803e-06 24909 2 103.7 0.00010615 8303 SHAKE stats (type/ave/delta/count) on step 5400000 2 0.97 1.10967e-06 24909 2 103.7 9.23208e-05 8303 SHAKE stats (type/ave/delta/count) on step 5450000 2 0.97 1.22135e-06 24909 2 103.7 9.83752e-05 8303 SHAKE stats (type/ave/delta/count) on step 5500000 2 0.97 1.17302e-06 24909 2 103.7 0.000106784 8303 SHAKE stats (type/ave/delta/count) on step 5550000 2 0.97 1.28737e-06 24909 2 103.7 9.93394e-05 8303 SHAKE stats (type/ave/delta/count) on step 5600000 2 0.97 1.23167e-06 24909 2 103.7 9.16283e-05 8303 SHAKE stats (type/ave/delta/count) on step 5650000 2 0.97 1.54427e-06 24909 2 103.7 0.000106081 8303 SHAKE stats (type/ave/delta/count) on step 5700000 2 0.97 1.2825e-06 24909 2 103.7 9.48411e-05 8303 SHAKE stats (type/ave/delta/count) on step 5750000 2 0.97 1.15846e-06 24909 2 103.7 9.5098e-05 8303 SHAKE stats (type/ave/delta/count) on step 5800000 2 0.97 1.19836e-06 24909 2 103.7 9.38483e-05 8303 SHAKE stats (type/ave/delta/count) on step 5850000 2 0.97 1.29459e-06 24909 2 103.7 0.000114561 8303 SHAKE stats (type/ave/delta/count) on step 5900000 2 0.97 1.29558e-06 24909 2 103.7 0.000110608 8303 SHAKE stats (type/ave/delta/count) on step 5950000 2 0.97 1.37824e-06 24909 2 103.7 0.000115341 8303 SHAKE stats (type/ave/delta/count) on step 6000000 2 0.97 1.30933e-06 24909 2 103.7 9.57831e-05 8303 SHAKE stats (type/ave/delta/count) on step 6050000 2 0.97 1.31737e-06 24909 2 103.7 9.89585e-05 8303 SHAKE stats (type/ave/delta/count) on step 6100000 2 0.97 1.21239e-06 24909 2 103.7 0.000111582 8303 SHAKE stats (type/ave/delta/count) on step 6150000 2 0.97 1.37509e-06 24909 2 103.7 9.55098e-05 8303 SHAKE stats (type/ave/delta/count) on step 6200000 2 0.97 1.4856e-06 24909 2 103.7 9.81966e-05 8303 SHAKE stats (type/ave/delta/count) on step 6250000 2 0.97 1.3851e-06 24909 2 103.7 0.00010225 8303 SHAKE stats (type/ave/delta/count) on step 6300000 2 0.97 1.92981e-06 24909 2 103.7 0.000108655 8303 SHAKE stats (type/ave/delta/count) on step 6350000 2 0.97 1.29062e-06 24909 2 103.7 0.000109956 8303 SHAKE stats (type/ave/delta/count) on step 6400000 2 0.97 1.33016e-06 24909 2 103.7 9.64531e-05 8303 SHAKE stats (type/ave/delta/count) on step 6450000 2 0.97 1.38635e-06 24909 2 103.7 9.66542e-05 8303 SHAKE stats (type/ave/delta/count) on step 6500000 2 0.97 1.23612e-06 24909 2 103.7 0.000101283 8303 SHAKE stats (type/ave/delta/count) on step 6550000 2 0.97 1.28822e-06 24909 2 103.7 0.000102494 8303 SHAKE stats (type/ave/delta/count) on step 6600000 2 0.97 1.24734e-06 24909 2 103.7 0.000102413 8303 SHAKE stats (type/ave/delta/count) on step 6650000 2 0.97 1.60464e-06 24909 2 103.7 0.000100204 8303 SHAKE stats (type/ave/delta/count) on step 6700000 2 0.97 1.26143e-06 24909 2 103.7 0.000111781 8303 SHAKE stats (type/ave/delta/count) on step 6750000 2 0.97 1.34711e-06 24909 2 103.7 9.9267e-05 8303 SHAKE stats (type/ave/delta/count) on step 6800000 2 0.97 1.36056e-06 24909 2 103.7 9.66024e-05 8303 SHAKE stats (type/ave/delta/count) on step 6850000 2 0.97 1.50756e-06 24909 2 103.7 0.000104768 8303 SHAKE stats (type/ave/delta/count) on step 6900000 2 0.97 1.48827e-06 24909 2 103.7 9.84679e-05 8303 SHAKE stats (type/ave/delta/count) on step 6950000 2 0.97 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2 0.97 1.34353e-06 24909 2 103.7 9.64223e-05 8303 SHAKE stats (type/ave/delta/count) on step 7500000 2 0.97 1.23742e-06 24909 2 103.7 0.000112576 8303 SHAKE stats (type/ave/delta/count) on step 7550000 2 0.97 1.32939e-06 24909 2 103.7 9.9898e-05 8303 SHAKE stats (type/ave/delta/count) on step 7600000 2 0.97 1.22874e-06 24909 2 103.7 0.000106075 8303 SHAKE stats (type/ave/delta/count) on step 7650000 2 0.97 1.32935e-06 24909 2 103.7 0.00010589 8303 SHAKE stats (type/ave/delta/count) on step 7700000 2 0.97 1.32601e-06 24909 2 103.7 0.000102812 8303 SHAKE stats (type/ave/delta/count) on step 7750000 2 0.97 1.50614e-06 24909 2 103.7 0.000110599 8303 SHAKE stats (type/ave/delta/count) on step 7800000 2 0.97 1.21847e-06 24909 2 103.7 9.85982e-05 8303 SHAKE stats (type/ave/delta/count) on step 7850000 2 0.97 1.41725e-06 24909 2 103.7 0.000106736 8303 SHAKE stats (type/ave/delta/count) on step 7900000 2 0.97 1.32357e-06 24909 2 103.7 0.000103001 8303 SHAKE stats (type/ave/delta/count) on step 7950000 2 0.97 1.27888e-06 24909 2 103.7 9.60287e-05 8303 SHAKE stats (type/ave/delta/count) on step 8000000 2 0.97 1.18519e-06 24909 2 103.7 9.70815e-05 8303 SHAKE stats (type/ave/delta/count) on step 8050000 2 0.97 1.20794e-06 24909 2 103.7 0.000114247 8303 SHAKE stats (type/ave/delta/count) on step 8100000 2 0.97 1.54917e-06 24909 2 103.7 9.74464e-05 8303 SHAKE stats (type/ave/delta/count) on step 8150000 2 0.97 1.29093e-06 24909 2 103.7 0.000106206 8303 SHAKE stats (type/ave/delta/count) on step 8200000 2 0.97 1.26049e-06 24909 2 103.7 0.000100707 8303 SHAKE stats (type/ave/delta/count) on step 8250000 2 0.97 1.21325e-06 24909 2 103.7 9.84095e-05 8303 SHAKE stats (type/ave/delta/count) on step 8300000 2 0.97 1.25396e-06 24909 2 103.7 9.70672e-05 8303 SHAKE stats (type/ave/delta/count) on step 8350000 2 0.97 1.19459e-06 24909 2 103.7 9.96701e-05 8303 SHAKE stats (type/ave/delta/count) on step 8400000 2 0.97 1.42606e-06 24909 2 103.7 0.000104819 8303 SHAKE stats (type/ave/delta/count) on step 8450000 2 0.97 1.23418e-06 24909 2 103.7 0.000102249 8303 SHAKE stats (type/ave/delta/count) on step 8500000 2 0.97 1.67902e-06 24909 2 103.7 9.59532e-05 8303 SHAKE stats (type/ave/delta/count) on step 8550000 2 0.97 1.51857e-06 24909 2 103.7 0.000108915 8303 SHAKE stats (type/ave/delta/count) on step 8600000 2 0.97 1.40052e-06 24909 2 103.7 0.000100287 8303 SHAKE stats (type/ave/delta/count) on step 8650000 2 0.97 1.38169e-06 24909 2 103.7 9.80851e-05 8303 SHAKE stats (type/ave/delta/count) on step 8700000 2 0.97 1.40187e-06 24909 2 103.7 0.000114786 8303 SHAKE stats (type/ave/delta/count) on step 8750000 2 0.97 1.5154e-06 24909 2 103.7 0.000109154 8303 SHAKE stats (type/ave/delta/count) on step 8800000 2 0.97 1.40897e-06 24909 2 103.7 9.95875e-05 8303 SHAKE stats (type/ave/delta/count) on step 8850000 2 0.97 1.44739e-06 24909 2 103.7 0.000105989 8303 SHAKE stats (type/ave/delta/count) on step 8900000 2 0.97 1.52645e-06 24909 2 103.7 9.77161e-05 8303 SHAKE stats (type/ave/delta/count) on step 8950000 2 0.97 1.24817e-06 24909 2 103.7 9.11197e-05 8303 SHAKE stats (type/ave/delta/count) on step 9000000 2 0.97 1.35043e-06 24909 2 103.7 0.000101063 8303 SHAKE stats (type/ave/delta/count) on step 9050000 2 0.97 1.20897e-06 24909 2 103.7 0.000108707 8303 SHAKE stats (type/ave/delta/count) on step 9100000 2 0.97 1.2814e-06 24909 2 103.7 0.000104625 8303 SHAKE stats (type/ave/delta/count) on step 9150000 2 0.97 1.37422e-06 24909 2 103.7 0.000109669 8303 SHAKE stats (type/ave/delta/count) on step 9200000 2 0.97 1.29458e-06 24909 2 103.7 9.76411e-05 8303 SHAKE stats (type/ave/delta/count) on step 9250000 2 0.97 1.42633e-06 24909 2 103.7 9.76902e-05 8303 SHAKE stats (type/ave/delta/count) on step 9300000 2 0.97 1.43473e-06 24909 2 103.7 9.71821e-05 8303 SHAKE stats (type/ave/delta/count) on step 9350000 2 0.97 1.25024e-06 24909 2 103.7 0.000101527 8303 SHAKE stats (type/ave/delta/count) on step 9400000 2 0.97 1.31367e-06 24909 2 103.7 0.000117659 8303 SHAKE stats (type/ave/delta/count) on step 9450000 2 0.97 1.20709e-06 24909 2 103.7 9.99118e-05 8303 SHAKE stats (type/ave/delta/count) on step 9500000 2 0.97 1.26241e-06 24909 2 103.7 0.000100594 8303 SHAKE stats (type/ave/delta/count) on step 9550000 2 0.97 1.49551e-06 24909 2 103.7 9.74843e-05 8303 SHAKE stats (type/ave/delta/count) on step 9600000 2 0.97 1.27183e-06 24909 2 103.7 0.00010218 8303 SHAKE stats (type/ave/delta/count) on step 9650000 2 0.97 1.30565e-06 24909 2 103.7 9.62899e-05 8303 SHAKE stats (type/ave/delta/count) on step 9700000 2 0.97 1.27892e-06 24909 2 103.7 0.000101347 8303 SHAKE stats (type/ave/delta/count) on step 9750000 2 0.97 1.54736e-06 24909 2 103.7 0.000118466 8303 SHAKE stats (type/ave/delta/count) on step 9800000 2 0.97 1.53137e-06 24909 2 103.7 9.85783e-05 8303 SHAKE stats (type/ave/delta/count) on step 9850000 2 0.97 1.22229e-06 24909 2 103.7 9.53841e-05 8303 SHAKE stats (type/ave/delta/count) on step 9900000 2 0.97 1.30074e-06 24909 2 103.7 9.79547e-05 8303 SHAKE stats (type/ave/delta/count) on step 9950000 2 0.97 1.35605e-06 24909 2 103.7 9.43555e-05 8303 SHAKE stats (type/ave/delta/count) on step 10000000 2 0.97 1.38085e-06 24909 2 103.7 0.000102369 8303 10000000 10000000 31.799573 292264.88 1.246085 298.64773 136.9999 186.87536 0 0 63288.258 265025.91 -1281.9531 -811973.81 -483335.77 16910.47 Loop time of 143768 on 32 procs for 10000000 steps with 27300 atoms Performance: 6.010 ns/day, 3.994 hours/ns, 69.556 timesteps/s 99.4% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60630 | 63368 | 65141 | 425.7 | 44.08 Bond | 28.665 | 54.431 | 89.83 | 205.4 | 0.04 Kspace | 59893 | 61648 | 64327 | 429.4 | 42.88 Neigh | 4071.1 | 4079.1 | 4088.2 | 6.6 | 2.84 Comm | 6349.1 | 6515.6 | 6628.5 | 106.6 | 4.53 Output | 0.022054 | 0.026887 | 0.031527 | 1.8 | 0.00 Modify | 7564.2 | 7608.5 | 7687.5 | 47.8 | 5.29 Other | | 493.8 | | | 0.34 Nlocal: 853.125 ave 883 max 814 min Histogram: 1 2 4 2 5 3 4 4 2 5 Nghost: 7049.5 ave 7141 max 6928 min Histogram: 2 0 1 3 5 5 7 5 3 1 Neighs: 253531 ave 263990 max 237170 min Histogram: 1 3 1 4 1 4 3 6 4 5 Total # of neighbors = 8112978 Ave neighs/atom = 297.17868 Ave special neighs/atom = 1.892967 Neighbor list builds = 538099 Dangerous builds = 0 undump sci restart 0 dump sci all custom 10000000 2.5.xyz id mol type q xs ys zs run 0 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.32366646 grid = 72 72 48 stencil order = 5 estimated absolute RMS force accuracy = 0.0035958189 estimated relative force accuracy = 1.0828702e-05 using double precision KISS FFT 3d grid and FFT values/proc = 19375 10368 generated 0 of 36 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 10000000 2 0.97 1.38085e-06 24909 2 103.7 0.000102369 8303 Per MPI rank memory allocation (min/avg/max) = 14.37 | 14.66 | 15.2 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 10000000 10000000 32.595581 292264.88 1.246085 298.64773 136.9999 186.87536 0 0 63288.258 265025.91 -1281.9531 -811973.81 -483335.77 16910.47 Loop time of 1.39347e-05 on 32 procs for 0 steps with 27300 atoms 104.3% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Bond | 0 | 0 | 0 | 0.0 | 0.00 Kspace | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.393e-05 | | |100.00 Nlocal: 853.125 ave 883 max 814 min Histogram: 1 2 4 2 5 3 4 4 2 5 Nghost: 7049.5 ave 7141 max 6928 min Histogram: 2 0 1 3 5 5 7 5 3 1 Neighs: 253531 ave 263990 max 237170 min Histogram: 1 3 1 4 1 4 3 6 4 5 Total # of neighbors = 8112978 Ave neighs/atom = 297.17868 Ave special neighs/atom = 1.892967 Neighbor list builds = 0 Dangerous builds = 0 undump sci unfix 1 unfix 2 unfix 3 unfix shaken log 2.6_NVT.out