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 (220.85493 332.69921 66.524669) with tilt (0 -0.41823011 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms read_data CPU = 1.163 seconds Changing box ... triclinic box = (0 0 0) to (220.85493 332.69921 66.524669) with tilt (0 -0.41823011 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 = 5.3459986 ghost atom cutoff = 5.3459986 binsize = 2.6729993, bins = 83 125 25 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) = 35.08 | 35.11 | 35.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1872000.1 0 -1872000.1 1269.3894 10 0 -1872091.5 0 -1872091.5 1132.8259 Loop time of 1.41881 on 4 procs for 10 steps with 324576 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 = -1872000.14572907 -1872091.50054593 -1872091.50226373 Force two-norm initial, final = 163.66055 29.453549 Force max component initial, final = 14.326012 1.5411328 Final line search alpha, max atom move = 1.9800692e-06 3.0515495e-06 Iterations, force evaluations = 10 85 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.88819 | 0.98176 | 1.0708 | 8.5 | 69.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26486 | 0.35703 | 0.44932 | 14.1 | 25.16 Output | 0.00035772 | 0.00036547 | 0.00038656 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07965 | | | 5.61 Nlocal: 81144 ave 81811 max 80494 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 27615.2 ave 28279 max 26933 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 1.70419e+06 ave 1.71836e+06 max 1.68953e+06 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 6816768 Ave neighs/atom = 21.00207 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) = 27.21 | 27.23 | 27.26 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1872091.5 0 -1872091.5 1132.8259 Loop time of 9.34275e-06 on 4 procs for 0 steps with 324576 atoms 109.7% 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 | | 9.343e-06 | | |100.00 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 27615.2 ave 28352 max 26885 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.70416e+06 ave 1.72282e+06 max 1.68341e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 6816648 Ave neighs/atom = 21.001701 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:12