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 21.492534) with tilt (0 -0.38847049 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms read_data CPU = 0.047 seconds Changing box ... triclinic box = (0 0 0) to (74.476644 111.89047 21.492534) with tilt (0 -0.38847049 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 9 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) = 4.983 | 4.983 | 4.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -74861.049 0 -74861.049 9216.0012 10 0 -74910.373 0 -74910.373 7178.7231 Loop time of 0.03607 on 2 procs for 10 steps with 13056 atoms 95.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -74861.0490607783 -74910.2411823774 -74910.3732448595 Force two-norm initial, final = 87.882977 5.8491918 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 | 0.029079 | 0.029407 | 0.029735 | 0.2 | 81.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0040687 | 0.0043854 | 0.0047021 | 0.5 | 12.16 Output | 4.1939e-05 | 4.4364e-05 | 4.6789e-05 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002233 | | | 6.19 Nlocal: 6528 ave 6656 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6259.5 ave 6385 max 6134 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 137372 ave 140280 max 134464 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 274744 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) = 3.858 | 3.858 | 3.858 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -74910.373 0 -74910.373 7178.7231 Loop time of 3.081e-06 on 2 procs for 0 steps with 13056 atoms 97.4% 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 | | 3.081e-06 | | |100.00 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6258 ave 6260 max 6256 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 137260 ave 137496 max 137024 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 274520 Ave neighs/atom = 21.026348 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00