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 (278.27577 420.67692 83.099274) with tilt (0 -0.41434265 0) 2 by 2 by 1 MPI processor grid reading atoms ... 647280 atoms read_data CPU = 2.370 seconds Changing box ... triclinic box = (0 0 0) to (278.27577 420.67692 83.099274) with tilt (0 -0.41434265 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 = 105 158 32 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) = 65.43 | 65.47 | 65.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3733687.8 0 -3733687.8 802.61881 10 0 -3733739.9 0 -3733739.9 756.31673 Loop time of 3.30206 on 4 procs for 10 steps with 647280 atoms 90.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3733687.76674607 -3733739.87197901 -3733739.87265995 Force two-norm initial, final = 134.28241 59.92918 Force max component initial, final = 9.2801311 4.0237634 Final line search alpha, max atom move = 1.8960562e-07 7.6292816e-07 Iterations, force evaluations = 10 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6245 | 2.6496 | 2.6944 | 1.6 | 80.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47655 | 0.51935 | 0.54142 | 3.5 | 15.73 Output | 0.0019326 | 0.0019425 | 0.0019671 | 0.0 | 0.06 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1311 | | | 3.97 Nlocal: 161820 ave 161865 max 161775 min Histogram: 1 1 0 0 0 0 0 0 0 2 Nghost: 44064.2 ave 44129 max 43996 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 3.39843e+06 ave 3.40543e+06 max 3.39106e+06 min Histogram: 1 0 1 0 0 0 0 1 0 1 Total # of neighbors = 13593720 Ave neighs/atom = 21.001298 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) = 50.81 | 50.85 | 50.88 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -3733739.9 0 -3733739.9 756.31673 Loop time of 1.20523e-05 on 4 procs for 0 steps with 647280 atoms 116.2% 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 | | 1.205e-05 | | |100.00 Nlocal: 161820 ave 162120 max 161520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 44064.2 ave 44341 max 43784 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 3.39844e+06 ave 3.41277e+06 max 3.38469e+06 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 13593750 Ave neighs/atom = 21.001344 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06