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 (69.016176 103.6869 19.916747) with tilt (0 -0.35998867 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms read_data CPU = 0.103 seconds Changing box ... triclinic box = (0 0 0) to (69.016176 103.6869 19.916747) with tilt (0 -0.35998867 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 = 28 42 8 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) = 5.006 | 5.006 | 5.006 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -57935.942 0 -57935.942 8962.7712 10 0 -57973.188 0 -57973.188 7085.6282 Loop time of 0.0463552 on 2 procs for 10 steps with 13056 atoms 97.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -57935.9423498781 -57972.5964220612 -57973.1875273016 Force two-norm initial, final = 73.394942 6.7487936 Force max component initial, final = 11.768974 0.63929076 Final line search alpha, max atom move = 0.054855833 0.035068827 Iterations, force evaluations = 10 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038205 | 0.039107 | 0.040009 | 0.5 | 84.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003957 | 0.0048678 | 0.0057786 | 1.3 | 10.50 Output | 4.2029e-05 | 4.5996e-05 | 4.9963e-05 | 0.0 | 0.10 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002334 | | | 5.04 Nlocal: 6528 ave 6656 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6630.5 ave 6758 max 6503 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 170324 ave 173656 max 166992 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 340648 Ave neighs/atom = 26.091299 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) = 3.881 | 3.881 | 3.881 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -57973.188 0 -57973.188 7085.6282 Loop time of 2.4845e-06 on 2 procs for 0 steps with 13056 atoms 100.6% 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 | | 2.485e-06 | | |100.00 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6626 ave 6627 max 6625 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 170528 ave 170536 max 170520 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 341056 Ave neighs/atom = 26.122549 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00