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 (238.57024 358.1015 78.302697) with tilt (0 -0.063104209 0) 2 by 2 by 1 MPI processor grid reading atoms ... 421920 atoms read_data CPU = 1.022 seconds Changing box ... triclinic box = (0 0 0) to (238.57024 358.1015 78.302697) with tilt (0 -0.063104209 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 = 5.5208812 ghost atom cutoff = 5.5208812 binsize = 2.7604406, bins = 87 130 29 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) = 48.09 | 48.3 | 48.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2.0241479e+08 0 2.0241479e+08 2.3183252e+08 10 0 1.9366445e+08 0 1.9366445e+08 2.23427e+08 Loop time of 0.284187 on 4 procs for 10 steps with 421920 atoms 97.1% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 202414787.718133 193669540.907911 193664446.525357 Force two-norm initial, final = 19828249 9243.6867 Force max component initial, final = 3279300 498.48366 Final line search alpha, max atom move = 4.81279e-05 0.023990972 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.22593 | 0.2325 | 0.24178 | 1.2 | 81.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015131 | 0.024916 | 0.031391 | 3.9 | 8.77 Output | 0.00045352 | 0.00045759 | 0.00046853 | 0.0 | 0.16 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02631 | | | 9.26 Nlocal: 105480 ave 106926 max 104028 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 34524.5 ave 35998 max 33061 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 3.04686e+06 ave 3.08533e+06 max 3.00554e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 12187452 Ave neighs/atom = 28.885694 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) = 37.96 | 38.17 | 38.39 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 1.9366445e+08 0 1.9366445e+08 2.23427e+08 Loop time of 5.9415e-06 on 4 procs for 0 steps with 421920 atoms 122.0% 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 | | 5.942e-06 | | |100.00 Nlocal: 105480 ave 106926 max 104028 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 34520.8 ave 35991 max 33060 min Histogram: 2 0 0 0 0 0 0 0 1 1 Neighs: 3.04722e+06 ave 3.08629e+06 max 3.00542e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 Total # of neighbors = 12188892 Ave neighs/atom = 28.889107 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02