#------------------------------------------------------------------------------- # Stage 2.5: NVT integration for 3 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 1 b 1 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 3275 = # 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 300000 300000 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 300 1 300 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 fix 4 fixed setforce 0.0 0.0 0.0 restart 3000000 2.5.restart dump trj all custom 30000 2.5.Trajectory.xyz id mol type q xs ys zs fix trjE all ave/time 30000 1 30000 v_etotal v_pe v_ke file 2.5.energies.txt dump sci all custom 300000 2.5.xyz id mol type q xs ys zs compute chunk_19 subset_Li_1 chunk/atom bin/1d z lower 0.1 units box fix chunk_19 subset_Li_1 ave/chunk 1 15000 15000 chunk_19 density/number norm sample file 2.5_distribution_Li_1_19.out compute chunk_20 subset_K_1 chunk/atom bin/1d z lower 0.1 units box fix chunk_20 subset_K_1 ave/chunk 1 15000 15000 chunk_20 density/number norm sample file 2.5_distribution_K_1_20.out compute chunk_21 subset_Mg_1 chunk/atom bin/1d z lower 0.1 units box fix chunk_21 subset_Mg_1 ave/chunk 1 15000 15000 chunk_21 density/number norm sample file 2.5_distribution_Mg_1_21.out compute chunk_22 subset_Cl_1 chunk/atom bin/1d z lower 0.1 units box fix chunk_22 subset_Cl_1 ave/chunk 1 15000 15000 chunk_22 density/number norm sample file 2.5_distribution_Cl_1_22.out compute chunk_23 subset_S(SO4)_1 chunk/atom bin/1d z lower 0.1 units box fix chunk_23 subset_S(SO4)_1 ave/chunk 1 15000 15000 chunk_23 density/number norm sample file 2.5_distribution_S(SO4)_1_23.out compute chunk_24 subset_O(H2O)_1 chunk/atom bin/1d z lower 0.1 units box fix chunk_24 subset_O(H2O)_1 ave/chunk 1 15000 15000 chunk_24 density/number norm sample file 2.5_distribution_O(H2O)_1_24.out compute chunk_25 subset_Layer1 chunk/atom bin/1d z lower 0.1 units box fix chunk_25 subset_Layer1 ave/chunk 1 15000 15000 chunk_25 density/number norm sample file 2.5_distribution_Layer1_25.out timestep 1 run 3000000 PPPM initialization ... using 12-bit tables for long-range coulomb (../kspace.cpp:340) G vector (1/distance) = 0.2550303 grid = 36 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0036863798 estimated relative force accuracy = 1.1101423e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7000 2016 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 0 1 0.97 6.25611e-13 9825 1 103.7 8.20535e-11 3275 Per MPI rank memory allocation (min/avg/max) = 16.05 | 16.5 | 16.72 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 -7071.4331 143340.91 1.3114365 297.88406 43.773539 70.988266 0 0 37155.357 -73116.302 -319.55737 -317448.18 -353294.36 7030.6757 SHAKE stats (type/ave/delta/count) on step 50000 1 0.97 1.04524e-06 9825 1 103.7 9.31898e-05 3275 SHAKE stats (type/ave/delta/count) on step 100000 1 0.97 1.29514e-06 9825 1 103.7 9.73497e-05 3275 SHAKE stats (type/ave/delta/count) on step 150000 1 0.97 1.23693e-06 9825 1 103.7 9.01902e-05 3275 SHAKE stats (type/ave/delta/count) on step 200000 1 0.97 1.17912e-06 9825 1 103.7 9.23242e-05 3275 SHAKE stats (type/ave/delta/count) on step 250000 1 0.97 1.11246e-06 9825 1 103.7 8.79344e-05 3275 SHAKE stats (type/ave/delta/count) on step 300000 1 0.97 1.19762e-06 9825 1 103.7 9.49275e-05 3275 SHAKE stats (type/ave/delta/count) on step 350000 1 0.97 1.47509e-06 9825 1 103.7 0.000109127 3275 SHAKE stats (type/ave/delta/count) on step 400000 1 0.97 1.24816e-06 9825 1 103.7 9.26218e-05 3275 SHAKE stats (type/ave/delta/count) on step 450000 1 0.97 1.6374e-06 9825 1 103.7 0.000120119 3275 SHAKE stats (type/ave/delta/count) on step 500000 1 0.97 1.28572e-06 9825 1 103.7 0.000113205 3275 SHAKE stats (type/ave/delta/count) on step 550000 1 0.97 2.08118e-06 9825 1 103.7 0.000109846 3275 SHAKE stats (type/ave/delta/count) on step 600000 1 0.97 1.36917e-06 9825 1 103.7 9.94881e-05 3275 SHAKE stats (type/ave/delta/count) on step 650000 1 0.97 1.62848e-06 9825 1 103.7 0.000117823 3275 SHAKE stats (type/ave/delta/count) on step 700000 1 0.97 1.47848e-06 9825 1 103.7 9.70713e-05 3275 SHAKE stats (type/ave/delta/count) on step 750000 1 0.97 1.40492e-06 9825 1 103.7 0.000104397 3275 SHAKE stats (type/ave/delta/count) on step 800000 1 0.97 1.45571e-06 9825 1 103.7 0.00010429 3275 SHAKE stats (type/ave/delta/count) on step 850000 1 0.97 1.58389e-06 9825 1 103.7 0.000132284 3275 SHAKE stats (type/ave/delta/count) on step 900000 1 0.97 1.54839e-06 9825 1 103.7 0.000102131 3275 SHAKE stats (type/ave/delta/count) on step 950000 1 0.97 1.33447e-06 9825 1 103.7 0.000102374 3275 SHAKE stats (type/ave/delta/count) on step 1000000 1 0.97 1.0769e-06 9825 1 103.7 9.33328e-05 3275 SHAKE stats (type/ave/delta/count) on step 1050000 1 0.97 1.17247e-06 9825 1 103.7 9.98683e-05 3275 SHAKE stats (type/ave/delta/count) on step 1100000 1 0.97 1.439e-06 9825 1 103.7 9.17892e-05 3275 SHAKE stats (type/ave/delta/count) on step 1150000 1 0.97 1.33856e-06 9825 1 103.7 9.71827e-05 3275 SHAKE stats (type/ave/delta/count) on step 1200000 1 0.97 1.25417e-06 9825 1 103.7 0.000100266 3275 SHAKE stats (type/ave/delta/count) on step 1250000 1 0.97 1.21789e-06 9825 1 103.7 0.000104721 3275 SHAKE stats (type/ave/delta/count) on step 1300000 1 0.97 1.11976e-06 9825 1 103.7 0.000106887 3275 SHAKE stats (type/ave/delta/count) on step 1350000 1 0.97 1.60432e-06 9825 1 103.7 0.000107223 3275 SHAKE stats (type/ave/delta/count) on step 1400000 1 0.97 1.45332e-06 9825 1 103.7 0.000109372 3275 SHAKE stats (type/ave/delta/count) on step 1450000 1 0.97 1.28461e-06 9825 1 103.7 0.000101022 3275 SHAKE stats (type/ave/delta/count) on step 1500000 1 0.97 1.44644e-06 9825 1 103.7 9.74626e-05 3275 SHAKE stats (type/ave/delta/count) on step 1550000 1 0.97 1.1921e-06 9825 1 103.7 0.000109176 3275 SHAKE stats (type/ave/delta/count) on step 1600000 1 0.97 1.13691e-06 9825 1 103.7 0.000103525 3275 SHAKE stats (type/ave/delta/count) on step 1650000 1 0.97 1.38204e-06 9825 1 103.7 0.000102629 3275 SHAKE stats (type/ave/delta/count) on step 1700000 1 0.97 1.07328e-06 9825 1 103.7 8.98846e-05 3275 SHAKE stats (type/ave/delta/count) on step 1750000 1 0.97 1.47895e-06 9825 1 103.7 9.09415e-05 3275 SHAKE stats (type/ave/delta/count) on step 1800000 1 0.97 1.39585e-06 9825 1 103.7 9.50394e-05 3275 SHAKE stats (type/ave/delta/count) on step 1850000 1 0.97 1.22905e-06 9825 1 103.7 9.67581e-05 3275 SHAKE stats (type/ave/delta/count) on step 1900000 1 0.97 1.34643e-06 9825 1 103.7 0.000123824 3275 SHAKE stats (type/ave/delta/count) on step 1950000 1 0.97 1.32449e-06 9825 1 103.7 0.00011698 3275 SHAKE stats (type/ave/delta/count) on step 2000000 1 0.97 9.77693e-07 9825 1 103.7 8.91677e-05 3275 SHAKE stats (type/ave/delta/count) on step 2050000 1 0.97 1.32015e-06 9825 1 103.7 0.000102976 3275 SHAKE stats (type/ave/delta/count) on step 2100000 1 0.97 1.29114e-06 9825 1 103.7 9.71444e-05 3275 SHAKE stats (type/ave/delta/count) on step 2150000 1 0.97 1.42041e-06 9825 1 103.7 0.000117405 3275 SHAKE stats (type/ave/delta/count) on step 2200000 1 0.97 1.10719e-06 9825 1 103.7 8.93908e-05 3275 SHAKE stats (type/ave/delta/count) on step 2250000 1 0.97 1.36801e-06 9825 1 103.7 0.00010938 3275 SHAKE stats (type/ave/delta/count) on step 2300000 1 0.97 1.27751e-06 9825 1 103.7 9.3497e-05 3275 SHAKE stats (type/ave/delta/count) on step 2350000 1 0.97 1.26528e-06 9825 1 103.7 9.77992e-05 3275 SHAKE stats (type/ave/delta/count) on step 2400000 1 0.97 1.15966e-06 9825 1 103.7 0.000123576 3275 SHAKE stats (type/ave/delta/count) on step 2450000 1 0.97 1.33583e-06 9825 1 103.7 0.000111549 3275 SHAKE stats (type/ave/delta/count) on step 2500000 1 0.97 1.54084e-06 9825 1 103.7 9.74248e-05 3275 SHAKE stats (type/ave/delta/count) on step 2550000 1 0.97 1.4615e-06 9825 1 103.7 0.000115722 3275 SHAKE stats (type/ave/delta/count) on step 2600000 1 0.97 1.08451e-06 9825 1 103.7 9.39493e-05 3275 SHAKE stats (type/ave/delta/count) on step 2650000 1 0.97 1.31442e-06 9825 1 103.7 9.67915e-05 3275 SHAKE stats (type/ave/delta/count) on step 2700000 1 0.97 1.31014e-06 9825 1 103.7 0.000101652 3275 SHAKE stats (type/ave/delta/count) on step 2750000 1 0.97 1.33636e-06 9825 1 103.7 9.39555e-05 3275 SHAKE stats (type/ave/delta/count) on step 2800000 1 0.97 1.28843e-06 9825 1 103.7 9.51653e-05 3275 SHAKE stats (type/ave/delta/count) on step 2850000 1 0.97 1.31511e-06 9825 1 103.7 9.65148e-05 3275 SHAKE stats (type/ave/delta/count) on step 2900000 1 0.97 1.53464e-06 9825 1 103.7 9.33387e-05 3275 SHAKE stats (type/ave/delta/count) on step 2950000 1 0.97 1.26001e-06 9825 1 103.7 9.21089e-05 3275 SHAKE stats (type/ave/delta/count) on step 3000000 1 0.97 1.19152e-06 9825 1 103.7 0.000113811 3275 3000000 3000000 -7400.0869 143340.91 1.3114365 297.09869 38.784906 60.379503 0 0 36907.473 -72906.738 -319.55737 -317452.94 -353353.04 7012.1392 Loop time of 28754.8 on 32 procs for 3000000 steps with 12250 atoms Performance: 9.014 ns/day, 2.662 hours/ns, 104.330 timesteps/s 99.3% CPU use with 32 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12760 | 15534 | 17239 |1079.7 | 54.02 Bond | 3.6319 | 8.4035 | 14.961 | 109.8 | 0.03 Kspace | 5611.2 | 7324.5 | 10107 |1578.1 | 25.47 Neigh | 908.87 | 909.6 | 911 | 1.6 | 3.16 Comm | 1693.4 | 1779.9 | 1840 | 112.4 | 6.19 Output | 0.15249 | 0.26129 | 0.29325 | 5.0 | 0.00 Modify | 3031.3 | 3104.2 | 3173.2 | 80.7 | 10.80 Other | | 93.62 | | | 0.33 Nlocal: 382.812 ave 423 max 345 min Histogram: 2 2 5 2 6 4 4 3 2 2 Nghost: 7274.25 ave 7594 max 6915 min Histogram: 4 4 1 3 2 3 3 4 2 6 Neighs: 188126 ave 223578 max 152136 min Histogram: 3 3 2 2 4 4 8 2 2 2 Total # of neighbors = 6020027 Ave neighs/atom = 491.43078 Ave special neighs/atom = 1.6481633 Neighbor list builds = 149506 Dangerous builds = 0 undump trj unfix trjE undump sci restart 0 dump sci all custom 3000000 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) = 0.2550303 grid = 36 27 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0036863798 estimated relative force accuracy = 1.1101423e-05 using double precision KISS FFT 3d grid and FFT values/proc = 7000 2016 generated 0 of 28 mixed pair_coeff terms from sixthpower mixing rule SHAKE stats (type/ave/delta/count) on step 3000000 1 0.97 1.19152e-06 9825 1 103.7 0.000113811 3275 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.5 | 15.71 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 3000000 3000000 -7399.1902 143340.91 1.3114365 297.09869 38.784906 60.379503 0 0 36907.473 -72906.738 -319.55737 -317452.94 -353353.04 7012.1392 Loop time of 1.00764e-05 on 32 procs for 0 steps with 12250 atoms 115.1% 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 | | 1.008e-05 | | |100.00 Nlocal: 382.812 ave 423 max 345 min Histogram: 2 2 5 2 6 4 4 3 2 2 Nghost: 7274.25 ave 7594 max 6915 min Histogram: 4 4 1 3 2 3 3 4 2 6 Neighs: 188126 ave 223578 max 152136 min Histogram: 3 3 2 2 4 4 8 2 2 2 Total # of neighbors = 6020027 Ave neighs/atom = 491.43078 Ave special neighs/atom = 1.6481633 Neighbor list builds = 0 Dangerous builds = 0 undump sci uncompute chunk_19 unfix chunk_19 uncompute chunk_20 unfix chunk_20 uncompute chunk_21 unfix chunk_21 uncompute chunk_22 unfix chunk_22 uncompute chunk_23 unfix chunk_23 uncompute chunk_24 unfix chunk_24 uncompute chunk_25 unfix chunk_25 unfix 1 unfix 2 unfix 3 unfix 4 unfix shaken Total wall time: 10:30:37