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 (51.768705 79.289984 14.935664) with tilt (0 -0.35994296 0) 1 by 2 by 1 MPI processor grid reading atoms ... 5616 atoms read_data CPU = 0.021 seconds Changing box ... triclinic box = (0 0 0) to (51.768705 79.289984 14.935664) with tilt (0 -0.35994296 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 = 5.0056959 ghost atom cutoff = 5.0056959 binsize = 2.502848, bins = 21 32 6 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) = 4.436 | 4.436 | 4.436 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -24872.656 0 -24872.656 14925.04 10 0 -24898.993 0 -24898.993 11932.642 Loop time of 0.0422847 on 2 procs for 10 steps with 5616 atoms 99.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -24872.6557033367 -24898.9929827889 -24898.9930583701 Force two-norm initial, final = 68.953226 4.0212991 Force max component initial, final = 12.353015 0.32643221 Final line search alpha, max atom move = 4.6735135e-06 1.5255853e-06 Iterations, force evaluations = 10 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.036805 | 0.037592 | 0.038379 | 0.4 | 88.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0021781 | 0.0028751 | 0.0035722 | 1.3 | 6.80 Output | 2.63e-05 | 2.8358e-05 | 3.0417e-05 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001789 | | | 4.23 Nlocal: 2808 ave 2880 max 2736 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 4042 ave 4115 max 3969 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 72534 ave 74370 max 70698 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 145068 Ave neighs/atom = 25.831197 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) = 3.311 | 3.311 | 3.311 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -24898.993 0 -24898.993 11932.642 Loop time of 2.415e-06 on 2 procs for 0 steps with 5616 atoms 124.2% 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 | | 2.415e-06 | | |100.00 Nlocal: 2808 ave 2808 max 2808 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 4042.5 ave 4043 max 4042 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 72567 ave 72582 max 72552 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 145134 Ave neighs/atom = 25.842949 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00