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 (201.51157 305.3289 60.938555) with tilt (0 -0.41959786 0) 2 by 2 by 1 MPI processor grid reading atoms ... 249480 atoms read_data CPU = 1.830 seconds Changing box ... triclinic box = (0 0 0) to (201.51157 305.3289 60.938555) with tilt (0 -0.41959786 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 = 5.3436858 ghost atom cutoff = 5.3436858 binsize = 2.6718429, bins = 76 115 23 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) = 29.38 | 29.4 | 29.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1438788 0 -1438788 1484.8182 10 0 -1438844.7 0 -1438844.7 1363.5031 Loop time of 1.79275 on 4 procs for 10 steps with 249480 atoms 91.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1438788.02504233 -1438844.66275838 -1438844.66276056 Force two-norm initial, final = 153.15748 53.067554 Force max component initial, final = 13.48776 3.8233789 Final line search alpha, max atom move = 7.7947598e-10 2.980232e-09 Iterations, force evaluations = 10 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2162 | 1.2509 | 1.3355 | 4.4 | 69.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38921 | 0.45681 | 0.48992 | 5.9 | 25.48 Output | 0.00029362 | 0.00030203 | 0.00032332 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08475 | | | 4.73 Nlocal: 62370 ave 62847 max 61891 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 23368.5 ave 23857 max 22882 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 1.30993e+06 ave 1.32349e+06 max 1.29629e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 5239718 Ave neighs/atom = 21.002557 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) = 22.63 | 22.65 | 22.68 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1438844.7 0 -1438844.7 1363.5031 Loop time of 1.0129e-05 on 4 procs for 0 steps with 249480 atoms 113.5% CPU use with 4 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 | | 1.013e-05 | | |100.00 Nlocal: 62370 ave 62986 max 61754 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 23368.5 ave 23978 max 22762 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.30992e+06 ave 1.32539e+06 max 1.29268e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 5239674 Ave neighs/atom = 21.002381 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:05