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 (76.77703 115.34647 27.695476) with tilt (0 -0.50058665 0) 1 by 2 by 1 MPI processor grid reading atoms ... 16320 atoms read_data CPU = 4.142 seconds Changing box ... triclinic box = (0 0 0) to (76.77703 115.34647 27.695476) with tilt (0 -0.50058665 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 = 29 44 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) = 5.005 | 5.006 | 5.007 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -93901.794 0 -93901.794 8441.4463 10 0 -93963.859 0 -93963.859 6574.6903 Loop time of 0.0516323 on 2 procs for 10 steps with 16320 atoms 86.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -93901.7942144058 -93963.4744721774 -93963.8592821698 Force two-norm initial, final = 95.643734 3.8372655 Force max component initial, final = 13.717469 0.19472957 Final line search alpha, max atom move = 0.012306803 0.0023964984 Iterations, force evaluations = 10 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02844 | 0.03261 | 0.03678 | 2.3 | 63.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012109 | 0.016279 | 0.020448 | 3.3 | 31.53 Output | 6.5132e-05 | 7.2275e-05 | 7.9419e-05 | 0.0 | 0.14 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002671 | | | 5.17 Nlocal: 8160 ave 8320 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6758 ave 6919 max 6597 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 171510 ave 175160 max 167860 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 343020 Ave neighs/atom = 21.018382 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) = 3.88 | 3.881 | 3.882 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -93963.859 0 -93963.859 6574.6903 Loop time of 2.9405e-06 on 2 procs for 0 steps with 16320 atoms 119.0% 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 | | 2.941e-06 | | |100.00 Nlocal: 8160 ave 8160 max 8160 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6758 ave 6758 max 6758 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 171400 ave 171710 max 171090 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 342800 Ave neighs/atom = 21.004902 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:05