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 (146.64073 219.57226 44.818379) with tilt (0 -0.38121294 0) 1 by 2 by 1 MPI processor grid reading atoms ... 132192 atoms read_data CPU = 0.541 seconds Changing box ... triclinic box = (0 0 0) to (146.64073 219.57226 44.818379) with tilt (0 -0.38121294 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 = 5.0056959 ghost atom cutoff = 5.0056959 binsize = 2.502848, bins = 59 88 18 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) = 31.32 | 31.52 | 31.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -587804.98 0 -587804.98 2387.6867 10 0 -587858.94 0 -587858.94 2127.5778 Loop time of 1.87339 on 2 procs for 10 steps with 132192 atoms 85.9% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -587804.98482902 -587858.939964463 -587858.940746969 Force two-norm initial, final = 132.61595 33.608792 Force max component initial, final = 14.486379 2.2025832 Final line search alpha, max atom move = 6.9272689e-07 1.5257886e-06 Iterations, force evaluations = 10 104 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4619 | 1.4821 | 1.5024 | 1.7 | 79.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28458 | 0.30479 | 0.32499 | 3.7 | 16.27 Output | 0.00066527 | 0.00067667 | 0.00068806 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0858 | | | 4.58 Nlocal: 66096 ave 67320 max 64872 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 28047.5 ave 29272 max 26823 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.76544e+06 ave 1.79847e+06 max 1.73241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3530880 Ave neighs/atom = 26.71024 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) = 24.96 | 24.96 | 24.97 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -587858.94 0 -587858.94 2127.5778 Loop time of 2.5595e-06 on 2 procs for 0 steps with 132192 atoms 136.7% 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 | | 2.559e-06 | | |100.00 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 28048.5 ave 28049 max 28048 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.76547e+06 ave 1.76564e+06 max 1.7653e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3530934 Ave neighs/atom = 26.710648 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02