LAMMPS (30 Oct 2019) # units real boundary p p p atom_style full bond_style harmonic angle_style harmonic atom_modify map array pair_style lj/cut/tip4p/long 1 2 1 1 0.1546 9.0 9.0 pair_modify table 0 #long-range solver for TIP4P from module KSPACE works on CPU suffix off newton on kspace_style pppm/tip4p 1.0e-5 suffix on read_data data.spce orthogonal box = (0.02645 0.02645 0.02641) to (35.5328 35.5328 35.4736) 1 by 1 by 1 MPI processor grid reading atoms ... 4500 atoms scanning bonds ... 2 = max bonds/atom scanning angles ... 1 = max angles/atom reading bonds ... 3000 bonds reading angles ... 1500 angles 2 = max # of 1-2 neighbors 1 = max # of 1-3 neighbors 1 = max # of 1-4 neighbors 2 = max # of special neighbors special bonds CPU = 0.00143709 secs read_data CPU = 0.0185545 secs pair_coeff * * 0.0 0.0 pair_coeff 1 1 0.1852 3.1589 bond_coeff 1 0.0 0.9572 angle_coeff 1 0.0 104.52 group water type 1 2 4500 atoms in group water #maintain the water molecule rigid fix 1 water shake 1.0e-4 200 0 b 1 a 1 0 = # of size 2 clusters 0 = # of size 3 clusters 0 = # of size 4 clusters 1500 = # of frozen angles fix 2 water nve thermo 100 thermo_style custom step etotal ke pe temp evdwl ecoul elong press thermo_modify format float "%.15g" velocity water create 300 123 if $(is_active(package,gpu)) then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz" if 0 then "dump 11 all custom 1 dump.force_gpu id type x y z fx fy fz" else "dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz" dump 11 all custom 1 dump.force_cpu id type x y z fx fy fz dump_modify 11 sort id timestep 1 run 1 PPPM initialization ... extracting TIP4P info from pair style using polynomial approximation for long-range coulomb (../kspace.cpp:323) G vector (1/distance) = 0.342797 grid = 36 36 36 stencil order = 5 estimated absolute RMS force accuracy = 0.00261362 estimated relative force accuracy = 7.87083e-06 using double precision KISS FFT 3d grid and FFT values/proc = 79507 46656 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.3092 ghost atom cutoff = 11.3092 binsize = 5.6546, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/tip4p/long, perpetual attributes: half, newton on pair build: half/bin/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 30.18 | 30.18 | 30.18 Mbytes Step TotEng KinEng PotEng Temp E_vdwl E_coul E_long Press 0 -6581.1098053463 2681.834801985 -9262.9446073313 300 3652.16918734499 90723.8782743546 -103638.992069031 20828.2770003273 1 -6293.09711304554 1787.55263217222 -8080.64974521776 199.96227554909 3652.66537554581 91910.2042281151 -103643.519348879 20986.2037813061 Loop time of 0.0943946 on 1 procs for 1 steps with 4500 atoms Performance: 0.915 ns/day, 26.221 hours/ns, 10.594 timesteps/s 101.7% CPU use with 1 MPI tasks x no OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071838 | 0.071838 | 0.071838 | 0.0 | 76.10 Bond | 1.974e-06 | 1.974e-06 | 1.974e-06 | 0.0 | 0.00 Kspace | 0.012686 | 0.012686 | 0.012686 | 0.0 | 13.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012462 | 0.00012462 | 0.00012462 | 0.0 | 0.13 Output | 0.0093175 | 0.0093175 | 0.0093175 | 0.0 | 9.87 Modify | 0.00038138 | 0.00038138 | 0.00038138 | 0.0 | 0.40 Other | | 4.484e-05 | | | 0.05 Nlocal: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15219 ave 15219 max 15219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.37151e+06 ave 1.37151e+06 max 1.37151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1371514 Ave neighs/atom = 304.781 Ave special neighs/atom = 2 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00