using 8 OpenMP thread(s) per MPI task using multi-threaded neighbor list subroutines Lattice spacing in x,y,z = 4.04 4.04 4.04 Created orthogonal box = (-12.12 -12.12 -20.2) to (12.12 12.12 20.2) 1 by 1 by 1 MPI processor grid Created 432 atoms using lattice units in orthogonal box = (-12.12 -12.12 -20.2) to (12.12 12.12 20.2) create_atoms CPU = 0.006 seconds Read molecule template h2omol: # LAMMPS Input File (License CC BY 4.0) 1 molecules 0 fragments 3 atoms with max type 2 2 bonds with max type 1 1 angles with max type 1 0 dihedrals with max type 0 0 impropers with max type 0 Created 1944 atoms using lattice units in orthogonal box = (-12.12 -12.12 -20.2) to (12.12 12.12 20.2) create_atoms CPU = 0.002 seconds Created 15 atoms using lattice units in orthogonal box = (-12.12 -12.12 -20.2) to (12.12 12.12 20.2) create_atoms CPU = 0.005 seconds Created 15 atoms using lattice units in orthogonal box = (-12.12 -12.12 -20.2) to (12.12 12.12 20.2) create_atoms CPU = 0.004 seconds Setting atom values ... 15 settings made for charge Setting atom values ... 15 settings made for charge 1944 atoms in group H2O 15 atoms in group Na 15 atoms in group Cl 30 atoms in group ions 1974 atoms in group fluid 432 atoms in group wall 1191 atoms in group top 1215 atoms in group bot 216 atoms in group walltop 216 atoms in group wallbot WARNING: Ignoring 'compress yes' for molecular system (src/delete_atoms.cpp:141) Deleted 726 atoms, new total = 1680 Deleted 484 bonds, new total = 812 Deleted 242 angles, new total = 406 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - Type Label Framework: https://doi.org/10.1021/acs.jpcb.3c08419 The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.25237451 grid = 18 18 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0034985124 estimated relative force accuracy = 1.0535666e-05 using double precision KISS FFT 3d grid and FFT values/proc = 39375 19440 WARNING: Communication cutoff 0 is shorter than a bond length based estimate of 3.4358. This may lead to errors. (src/comm.cpp:730) WARNING: Increasing communication cutoff to 15.1118 for TIP4P pair style (src/KSPACE/pair_lj_cut_tip4p_long.cpp:497) Generated 9 of 10 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/tip4p/omp Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 14.3092 ghost atom cutoff = 15.1118 binsize = 7.1546, bins = 4 4 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut/tip4p/long/omp, perpetual attributes: half, newton on, omp pair build: half/bin/newton/omp stencil: half/bin/3d bin: standard Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 19.16 | 19.16 | 19.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 501411.03 0 501411.03 6165751.9 Loop time of 3.207e-06 on 8 procs for 0 steps with 1680 atoms 155.9% CPU use with 1 MPI tasks x 8 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 | | 3.207e-06 | | |100.00 Nlocal: 1680 ave 1680 max 1680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6827 ave 6827 max 6827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 829213 ave 829213 max 829213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 829213 Ave neighs/atom = 493.57917 Ave special neighs/atom = 1.45 Neighbor list builds = 0 Dangerous builds = 0 System init for write_data ... PPPM initialization ... extracting TIP4P info from pair style using 12-bit tables for long-range coulomb (src/kspace.cpp:342) G vector (1/distance) = 0.25237451 grid = 18 18 60 stencil order = 5 estimated absolute RMS force accuracy = 0.0034985124 estimated relative force accuracy = 1.0535666e-05 using double precision KISS FFT 3d grid and FFT values/proc = 39375 19440 Generated 9 of 10 mixed pair_coeff terms from geometric mixing rule Last active /omp style is kspace_style pppm/tip4p/omp