LAMMPS (2 Aug 2023 - Update 1) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Reading data file ... triclinic box = (0 0 0) to (74.476644 111.89047 26.865667) with tilt (0 -0.48558812 0) 1 by 2 by 1 MPI processor grid reading atoms ... 16320 atoms read_data CPU = 0.061 seconds Changing box ... triclinic box = (0 0 0) to (74.476644 111.89047 26.865667) with tilt (0 -0.48558812 0) 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 = 5.2435026 ghost atom cutoff = 5.2435026 binsize = 2.6217513, bins = 29 43 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lj/cut, perpetual attributes: half, newton on pair build: half/bin/newton/tri stencil: half/bin/3d/tri bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.006 | 5.007 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -93576.311 0 -93576.311 9216.0012 10 0 -93637.967 0 -93637.967 7178.7231 Loop time of 0.0543751 on 2 procs for 10 steps with 16320 atoms 93.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -93576.3113259723 -93637.8014779706 -93637.9665560732 Force two-norm initial, final = 98.256155 6.5395952 Force max component initial, final = 14.092149 0.35774867 Final line search alpha, max atom move = 0.0036988187 0.0013232474 Iterations, force evaluations = 10 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035317 | 0.039605 | 0.043894 | 2.2 | 72.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0077003 | 0.011975 | 0.016249 | 3.9 | 22.02 Output | 4.6417e-05 | 4.9052e-05 | 5.1688e-05 | 0.0 | 0.09 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002746 | | | 5.05 Nlocal: 8160 ave 8320 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6807.5 ave 6965 max 6650 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 171715 ave 175350 max 168080 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 343430 Ave neighs/atom = 21.043505 Neighbor list builds = 0 Dangerous builds = 0 System init for write_data ... Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Setting up Verlet run ... Unit style : metal Current step : 10 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.881 | 3.882 | 3.883 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -93637.967 0 -93637.967 7178.7231 Loop time of 2.4545e-06 on 2 procs for 0 steps with 16320 atoms 101.9% CPU use with 2 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 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 | | 2.455e-06 | | |100.00 Nlocal: 8160 ave 8160 max 8160 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6806 ave 6808 max 6804 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 171575 ave 171870 max 171280 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 343150 Ave neighs/atom = 21.026348 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00