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 (158.24278 236.94458 48.36436) with tilt (0 -0.41137409 0) 1 by 2 by 1 MPI processor grid reading atoms ... 132192 atoms read_data CPU = 1.300 seconds Changing box ... triclinic box = (0 0 0) to (158.24278 236.94458 48.36436) with tilt (0 -0.41137409 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 = 61 91 19 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) = 30.11 | 30.11 | 30.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -759523.3 0 -759523.3 2455.1457 10 0 -759624.93 0 -759624.93 2054.6772 Loop time of 1.6624 on 2 procs for 10 steps with 132192 atoms 49.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -759523.296073531 -759624.79679463 -759624.927104566 Force two-norm initial, final = 158.79408 8.0966058 Force max component initial, final = 17.345961 0.37421521 Final line search alpha, max atom move = 0.0018740348 0.00070129233 Iterations, force evaluations = 10 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42526 | 0.42646 | 0.42766 | 0.2 | 25.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.1052 | 1.1105 | 1.1157 | 0.5 | 66.80 Output | 0.00028686 | 0.00030033 | 0.0003138 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1252 | | | 7.53 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26736 ave 26738 max 26734 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.38864e+06 ave 1.38978e+06 max 1.38749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2777274 Ave neighs/atom = 21.009395 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) = 23.36 | 23.36 | 23.36 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -759624.93 0 -759624.93 2054.6772 Loop time of 3.2665e-06 on 2 procs for 0 steps with 132192 atoms 153.1% 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 | | 3.267e-06 | | |100.00 Nlocal: 66096 ave 66096 max 66096 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 26736.5 ave 26738 max 26735 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.38848e+06 ave 1.38965e+06 max 1.3873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 2776950 Ave neighs/atom = 21.006944 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:03