#------------------------------------------------------------------------------- # 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 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 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) = 0.32729257 grid = 40 40 40 stencil order = 5 estimated absolute RMS force accuracy = 0.0030709373 estimated relative force accuracy = 9.2480364e-06 using double precision KISS FFT 3d grid and FFT values/proc = 7803 3200 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 2 0.996351 1.00142 5784 2 97.4242 27.1541 1928 Per MPI rank memory allocation (min/avg/max) = 12.42 | 12.55 | 12.72 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 -2.6570141e+266 65360.011 1.3291045 427.16581 78.949221 110.50215 0 0 18720.34 56987.383 -321.48015 -197762.83 -121865.66 5676.3721 SHAKE stats (type/ave/delta/count) on step 50000 2 0.97 1.28159e-06 5781 2 103.7 8.95343e-05 1927 SHAKE stats (type/ave/delta/count) on step 100000 2 0.97 1.24923e-06 5781 2 103.7 0.000100292 1927 SHAKE stats (type/ave/delta/count) on step 150000 2 0.97 1.28601e-06 5781 2 103.7 0.000101392 1927 SHAKE stats (type/ave/delta/count) on step 200000 2 0.97 1.23186e-06 5781 2 103.7 0.000104143 1927 SHAKE stats (type/ave/delta/count) on step 250000 2 0.97 1.31416e-06 5781 2 103.7 0.000114554 1927 SHAKE stats (type/ave/delta/count) on step 300000 2 0.97 1.18096e-06 5781 2 103.7 9.17473e-05 1927 SHAKE stats (type/ave/delta/count) on step 350000 2 0.97 1.12274e-06 5781 2 103.7 9.93574e-05 1927 SHAKE stats (type/ave/delta/count) on step 400000 2 0.97 1.34944e-06 5781 2 103.7 0.000117274 1927 SHAKE stats (type/ave/delta/count) on step 450000 2 0.97 1.13045e-06 5781 2 103.7 9.66747e-05 1927 SHAKE stats (type/ave/delta/count) on step 500000 2 0.97 1.21901e-06 5781 2 103.7 9.42489e-05 1927 SHAKE stats (type/ave/delta/count) on step 550000 2 0.97 1.18528e-06 5781 2 103.7 9.35685e-05 1927 SHAKE stats (type/ave/delta/count) on step 600000 2 0.97 1.10954e-06 5781 2 103.7 0.000104036 1927 SHAKE stats (type/ave/delta/count) on step 650000 2 0.97 1.12204e-06 5781 2 103.7 0.000138989 1927 SHAKE stats (type/ave/delta/count) on step 700000 2 0.97 1.23361e-06 5781 2 103.7 9.45337e-05 1927 SHAKE stats (type/ave/delta/count) on step 750000 2 0.97 1.53072e-06 5781 2 103.7 9.30227e-05 1927 SHAKE stats (type/ave/delta/count) on step 800000 2 0.97 1.85231e-06 5781 2 103.7 0.000147383 1927 SHAKE stats (type/ave/delta/count) on step 850000 2 0.97 1.22433e-06 5781 2 103.7 0.000109689 1927 SHAKE stats (type/ave/delta/count) on step 900000 2 0.97 1.30395e-06 5781 2 103.7 9.27361e-05 1927 SHAKE stats (type/ave/delta/count) on step 950000 2 0.97 1.16026e-06 5781 2 103.7 9.14311e-05 1927 SHAKE stats (type/ave/delta/count) on step 1000000 2 0.97 1.16769e-06 5781 2 103.7 0.000115054 1927 SHAKE stats (type/ave/delta/count) on step 1050000 2 0.97 1.15203e-06 5781 2 103.7 9.59432e-05 1927 SHAKE stats (type/ave/delta/count) on step 1100000 2 0.97 1.35216e-06 5781 2 103.7 9.16315e-05 1927 SHAKE stats (type/ave/delta/count) on step 1150000 2 0.97 1.21026e-06 5781 2 103.7 8.67142e-05 1927 SHAKE stats (type/ave/delta/count) on step 1200000 2 0.97 1.38188e-06 5781 2 103.7 0.000110975 1927 SHAKE stats (type/ave/delta/count) on step 1250000 2 0.97 1.3469e-06 5781 2 103.7 9.6642e-05 1927 SHAKE stats (type/ave/delta/count) on step 1300000 2 0.97 1.80233e-06 5781 2 103.7 0.000142633 1927 SHAKE stats (type/ave/delta/count) on step 1350000 2 0.97 1.17929e-06 5781 2 103.7 9.89198e-05 1927 SHAKE stats (type/ave/delta/count) on step 1400000 2 0.97 1.1718e-06 5781 2 103.7 9.5913e-05 1927 SHAKE stats (type/ave/delta/count) on step 1450000 2 0.97 1.1391e-06 5781 2 103.7 0.00010964 1927 SHAKE stats (type/ave/delta/count) on step 1500000 2 0.97 1.8332e-06 5781 2 103.7 0.000144718 1927 SHAKE stats (type/ave/delta/count) on step 1550000 2 0.97 1.54296e-06 5781 2 103.7 0.0001138 1927 SHAKE stats (type/ave/delta/count) on step 1600000 2 0.97 9.95433e-07 5781 2 103.7 0.000108476 1927 SHAKE stats (type/ave/delta/count) on step 1650000 2 0.97 1.38581e-06 5781 2 103.7 0.000106011 1927 SHAKE stats (type/ave/delta/count) on step 1700000 2 0.97 1.11725e-06 5781 2 103.7 9.82301e-05 1927 SHAKE stats (type/ave/delta/count) on step 1750000 2 0.97 1.1205e-06 5781 2 103.7 9.29385e-05 1927 SHAKE stats (type/ave/delta/count) on step 1800000 2 0.97 1.40975e-06 5781 2 103.7 9.78213e-05 1927 SHAKE stats (type/ave/delta/count) on step 1850000 2 0.97 1.22141e-06 5781 2 103.7 9.04371e-05 1927 SHAKE stats (type/ave/delta/count) on step 1900000 2 0.97 1.845e-06 5781 2 103.7 0.000128432 1927 SHAKE stats (type/ave/delta/count) on step 1950000 2 0.97 1.08157e-06 5781 2 103.7 9.73258e-05 1927 SHAKE stats (type/ave/delta/count) on step 2000000 2 0.97 1.40459e-06 5781 2 103.7 0.000106568 1927 ERROR: Atom count is inconsistent, cannot write restart file (../write_restart.cpp:228) Last command: run 2000000