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 (86.430941 129.00582 27.715583) with tilt (0 -0.44528895 0) 1 by 2 by 1 MPI processor grid reading atoms ... 20520 atoms read_data CPU = 0.099 seconds Changing box ... triclinic box = (0 0 0) to (86.430941 129.00582 27.715583) with tilt (0 -0.44528895 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 = 33 49 11 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) = 8.871 | 8.872 | 8.873 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -118128.95 0 -118128.95 6874.4165 10 0 -118191.14 0 -118191.14 5390.2665 Loop time of 0.0673604 on 2 procs for 10 steps with 20520 atoms 91.2% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -118128.954968156 -118190.724295056 -118191.14170668 Force two-norm initial, final = 93.607279 4.5947493 Force max component initial, final = 14.047508 0.23938789 Final line search alpha, max atom move = 0.011595943 0.0027759284 Iterations, force evaluations = 10 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.037481 | 0.045223 | 0.052964 | 3.6 | 67.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.010708 | 0.018449 | 0.02619 | 5.7 | 27.39 Output | 7.3428e-05 | 8.1784e-05 | 9.0139e-05 | 0.0 | 0.12 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003607 | | | 5.35 Nlocal: 10260 ave 10440 max 10080 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 7959 ave 8140 max 7778 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 215600 ave 219700 max 211500 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 431200 Ave neighs/atom = 21.013645 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) = 6.621 | 6.622 | 6.623 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -118191.14 0 -118191.14 5390.2665 Loop time of 7.92e-06 on 2 procs for 0 steps with 20520 atoms 107.3% 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 | | 7.92e-06 | | |100.00 Nlocal: 10260 ave 10260 max 10260 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 7955.5 ave 7956 max 7955 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 215500 ave 215830 max 215170 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 431000 Ave neighs/atom = 21.003899 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06