LAMMPS (23 Jun 2022) 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 (215.23885 324.54945 66.934449) with tilt (0 -0.2482484 0) 2 by 2 by 1 MPI processor grid reading atoms ... 288792 atoms read_data CPU = 0.692 seconds Changing box ... triclinic box = (0 0 0) to (215.23885 324.54945 66.934449) with tilt (0 -0.2482484 0) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 5.5455499 ghost atom cutoff = 5.5455499 binsize = 2.772775, bins = 78 118 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) = 35.7 | 35.91 | 36.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 1.3831621e+08 0 1.3831621e+08 2.2670573e+08 10 0 1.3251698e+08 0 1.3251698e+08 2.1873534e+08 Loop time of 0.216966 on 4 procs for 10 steps with 288792 atoms 95.4% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 138316208.935876 132524803.962767 132516979.88131 Force two-norm initial, final = 16803046 11120.572 Force max component initial, final = 2658737.3 711.24095 Final line search alpha, max atom move = 0.00016824017 0.1196593 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17329 | 0.17646 | 0.18163 | 0.8 | 81.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.013498 | 0.01877 | 0.022009 | 2.4 | 8.65 Output | 0.00082903 | 0.00083558 | 0.00085002 | 0.0 | 0.39 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0209 | | | 9.63 Nlocal: 72198 ave 73339 max 71050 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 27115.5 ave 28277 max 25962 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.06086e+06 ave 2.0908e+06 max 2.02877e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 8243424 Ave neighs/atom = 28.544503 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) = 27.83 | 28.03 | 28.24 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 1.3251698e+08 0 1.3251698e+08 2.1873534e+08 Loop time of 6.03375e-06 on 4 procs for 0 steps with 288792 atoms 120.2% 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 | | 6.034e-06 | | |100.00 Nlocal: 72198 ave 73346 max 71057 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 27109.2 ave 28259 max 25952 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.06095e+06 ave 2.09112e+06 max 2.02892e+06 min Histogram: 1 1 0 0 0 0 0 0 0 2 Total # of neighbors = 8243816 Ave neighs/atom = 28.54586 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:01