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 (74.47666 111.8905 26.865673) with tilt (0 -0.48558822 0) 1 by 2 by 1 MPI processor grid reading atoms ... 16320 atoms read_data CPU = 0.224 seconds Changing box ... triclinic box = (0 0 0) to (74.47666 111.8905 26.865673) with tilt (0 -0.48558822 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 = 5.2435033 ghost atom cutoff = 5.2435033 binsize = 2.6217516, 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) = 5.007 | 5.007 | 5.008 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -93576.312 0 -93576.312 9215.9953 10 0 -93637.967 0 -93637.967 7178.7183 Loop time of 1.17547 on 2 procs for 10 steps with 16320 atoms 39.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -93576.3115113611 -93637.8016682417 -93637.9667477906 Force two-norm initial, final = 98.256134 6.5395251 Force max component initial, final = 14.092146 0.35774451 Final line search alpha, max atom move = 0.0036988618 0.0013232475 Iterations, force evaluations = 10 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.035793 | 0.03716 | 0.038527 | 0.7 | 3.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.0698 | 1.0743 | 1.0789 | 0.4 | 91.40 Output | 6.8669e-05 | 7.5763e-05 | 8.2856e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0639 | | | 5.44 Nlocal: 8160 ave 8320 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6807.5 ave 6970 max 6645 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 171715 ave 174790 max 168640 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) = 3.882 | 3.882 | 3.883 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -93637.967 0 -93637.967 7178.7183 Loop time of 2.8e-06 on 2 procs for 0 steps with 16320 atoms 125.0% 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 | | 2.8e-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: 0:00:01