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 (278.27474 420.67537 83.098967) with tilt (0 -0.41434112 0) 2 by 2 by 1 MPI processor grid reading atoms ... 647280 atoms read_data CPU = 2.806 seconds Changing box ... triclinic box = (0 0 0) to (278.27474 420.67537 83.098967) with tilt (0 -0.41434112 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 = 5.3436858 ghost atom cutoff = 5.3436858 binsize = 2.6718429, 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) = 65.42 | 65.66 | 65.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3733827.7 0 -3733827.7 802.6578 10 0 -3733879.8 0 -3733879.8 756.35337 Loop time of 4.8261 on 4 procs for 10 steps with 647280 atoms 92.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3733827.73154166 -3733879.83887611 -3733879.83955704 Force two-norm initial, final = 134.28794 59.931468 Force max component initial, final = 9.2805133 4.0239132 Final line search alpha, max atom move = 1.8959856e-07 7.6292816e-07 Iterations, force evaluations = 10 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.617 | 2.691 | 2.7619 | 3.1 | 55.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.8659 | 1.9302 | 2.0175 | 4.0 | 39.99 Output | 0.0016367 | 0.0016435 | 0.0016618 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2032 | | | 4.21 Nlocal: 161820 ave 163736 max 159916 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 44064.2 ave 45989 max 42125 min Histogram: 1 1 0 0 0 0 0 0 0 2 Neighs: 3.39843e+06 ave 3.43921e+06 max 3.35722e+06 min Histogram: 2 0 0 0 0 0 0 0 0 2 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) = 50.8 | 51.04 | 51.27 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -3733879.8 0 -3733879.8 756.35337 Loop time of 8.556e-06 on 4 procs for 0 steps with 647280 atoms 131.5% 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 | | 8.556e-06 | | |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: 0:00:08