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 (124.8363 190.11383 38.804424) with tilt (0 -0.43161675 0) 1 by 2 by 1 MPI processor grid reading atoms ... 61152 atoms read_data CPU = 0.242 seconds Changing box ... triclinic box = (0 0 0) to (124.8363 190.11383 38.804424) with tilt (0 -0.43161675 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 = 47 72 15 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) = 15.2 | 15.2 | 15.2 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -352416.8 0 -352416.8 3576.8759 10 0 -352505.46 0 -352505.46 2898.995 Loop time of 0.201898 on 2 procs for 10 steps with 61152 atoms 95.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -352416.798476383 -352504.125633616 -352505.456878945 Force two-norm initial, final = 132.11244 6.6219801 Force max component initial, final = 16.547435 0.37816438 Final line search alpha, max atom move = 0.04978557 0.018827129 Iterations, force evaluations = 10 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13128 | 0.14797 | 0.16466 | 4.3 | 73.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021701 | 0.038395 | 0.055089 | 8.5 | 19.02 Output | 0.00018274 | 0.0001955 | 0.00020826 | 0.0 | 0.10 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01534 | | | 7.60 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 16276 ave 16278 max 16274 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 642292 ave 642978 max 641606 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1284584 Ave neighs/atom = 21.00641 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) = 11.83 | 11.83 | 11.83 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -352505.46 0 -352505.46 2898.995 Loop time of 1.03895e-05 on 2 procs for 0 steps with 61152 atoms 101.1% 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 | | 1.039e-05 | | |100.00 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 16273 ave 16274 max 16272 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 642124 ave 642824 max 641424 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1284248 Ave neighs/atom = 21.000916 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:05