LAMMPS (3 Aug 2022) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task # Simple water model with LATTE units metal atom_style full atom_modify sort 0 0.0 # turn off sorting of the coordinates read_data data.graphene Reading data file ... triclinic box = (0 0 0) to (10 8 20) with tilt (4.8985872e-16 1.2246468e-15 1.2246468e-15) 1 by 1 by 1 MPI processor grid reading atoms ... 32 atoms Finding 1-2 1-3 1-4 neighbors ... special bond factors lj: 0 0 0 special bond factors coul: 0 0 0 0 = max # of 1-2 neighbors 0 = max # of 1-3 neighbors 0 = max # of 1-4 neighbors 1 = max # of special neighbors special bonds CPU = 0.000 seconds read_data CPU = 0.001 seconds # replicate system if requested variable x index 1 variable y index 1 variable z index 1 variable nrep equal v_x*v_y*v_z if "${nrep} > 1" then "replicate $x $y $z" # initialize system velocity all create 0.0 87287 loop geom pair_style zero 1.0 pair_coeff * * neighbor 1.0 bin neigh_modify every 1 delay 0 check yes timestep 0.00025 fix 1 all box/relax iso 0.0 vmax 0.001 fix 2 all latte fix_modify 2 energy yes thermo_style custom etotal # minimization thermo 1 fix 3 all print 1 "Total Energy =" min_style cg min_modify dmax 0.1 min_modify line quadratic minimize 1.0e-4 1.0e-4 10000 10000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 2 ghost atom cutoff = 2 binsize = 1, bins = 11 9 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair zero, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Per MPI rank memory allocation (min/avg/max) = 7.03 | 7.03 | 7.03 Mbytes TotEng -247.46002 -247.67224 -247.87937 -248.08148 -248.27865 -248.47096 -248.65851 -248.84137 -249.01964 -249.19342 -249.36281 -249.52791 -249.68883 -249.8457 -249.99865 -250.1478 -250.29332 -250.43535 -250.57409 -250.70972 -250.84247 -250.97258 -251.10035 -251.2261 -251.35021 -251.47314 -251.59543 -251.71776 -251.84096 -251.9661 -252.09459 -252.22833 -252.37003 -252.52371 -252.69578 -252.89752 -253.15197 -253.52044 -254.31418 -255.6175 -256.8162 -258.1227 -259.38401 -260.74831 -262.03991 -263.5463 -264.70486 -267.69143 -267.88682 -269.0352 -270.602 -270.65395 -270.7429 -271.55831 -271.81159 -271.87447 -273.03096 -273.23109 -273.27869 -273.34621 -273.4082 -273.45599 -273.53849 -273.57478 -273.71381 -273.74092 Loop time of 20.5496 on 1 procs for 65 steps with 32 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -247.460020562055 -273.713813242259 -273.740918498854 Force two-norm initial, final = 201.60784 9.4927634 Force max component initial, final = 188.92406 2.4327308 Final line search alpha, max atom move = 0.00022885545 0.0005567437 Iterations, force evaluations = 65 65 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7869e-05 | 7.7869e-05 | 7.7869e-05 | 0.0 | 0.00 Bond | 3.531e-06 | 3.531e-06 | 3.531e-06 | 0.0 | 0.00 Neigh | 1.3988e-05 | 1.3988e-05 | 1.3988e-05 | 0.0 | 0.00 Comm | 0.00014355 | 0.00014355 | 0.00014355 | 0.0 | 0.00 Output | 0.00071475 | 0.00071475 | 0.00071475 | 0.0 | 0.00 Modify | 20.547 | 20.547 | 20.547 | 0.0 | 99.99 Other | | 0.001683 | | | 0.01 Nlocal: 32 ave 32 max 32 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 100 ave 100 max 100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48 ave 48 max 48 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48 Ave neighs/atom = 1.5 Ave special neighs/atom = 0 Neighbor list builds = 1 Dangerous builds = 0 Total wall time: 0:00:20