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 (220.70309 332.47047 66.478932) with tilt (0 -0.41794257 0) 2 by 2 by 1 MPI processor grid reading atoms ... 324576 atoms read_data CPU = 1.261 seconds Changing box ... triclinic box = (0 0 0) to (220.70309 332.47047 66.478932) with tilt (0 -0.41794257 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 = 5.3436981 ghost atom cutoff = 5.3436981 binsize = 2.6718491, bins = 83 125 25 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) = 35.08 | 35.11 | 35.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1871931 0 -1871931 1271.9642 10 0 -1872022.3 0 -1872022.3 1135.1501 Loop time of 1.7578 on 4 procs for 10 steps with 324576 atoms 93.0% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1871930.99466293 -1872022.33050111 -1872022.33071601 Force two-norm initial, final = 163.7671 29.482656 Force max component initial, final = 14.335338 1.5431011 Final line search alpha, max atom move = 2.4720771e-07 3.8146647e-07 Iterations, force evaluations = 10 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0562 | 1.1547 | 1.2913 | 8.6 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36289 | 0.47308 | 0.5609 | 12.3 | 26.91 Output | 0.00098652 | 0.00099638 | 0.0010205 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.129 | | | 7.34 Nlocal: 81144 ave 82028 max 80294 min Histogram: 1 0 0 1 0 0 1 0 0 1 Nghost: 27618.2 ave 28480 max 26720 min Histogram: 1 0 0 1 0 0 1 0 0 1 Neighs: 1.7042e+06 ave 1.71984e+06 max 1.68942e+06 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 6816792 Ave neighs/atom = 21.002144 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) = 27.21 | 27.23 | 27.26 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1872022.3 0 -1872022.3 1135.1501 Loop time of 6.39475e-06 on 4 procs for 0 steps with 324576 atoms 117.3% CPU use with 4 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 | | 6.395e-06 | | |100.00 Nlocal: 81144 ave 81888 max 80400 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 27618.2 ave 28354 max 26886 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 1.70416e+06 ave 1.72282e+06 max 1.68341e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 6816648 Ave neighs/atom = 21.001701 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:03