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 (182.32095 271.40346 55.398396) with tilt (0 -0.4216033 0) 1 by 2 by 1 MPI processor grid reading atoms ... 182400 atoms read_data CPU = 0.723 seconds Changing box ... triclinic box = (0 0 0) to (182.32095 271.40346 55.398396) with tilt (0 -0.4216033 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 = 69 102 21 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) = 40.12 | 40.12 | 40.12 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1051784.2 0 -1051784.2 1856.5845 10 0 -1051887.1 0 -1051887.1 1595.1564 Loop time of 1.56721 on 2 procs for 10 steps with 182400 atoms 97.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -1051784.17215307 -1051887.13948373 -1051887.13961767 Force two-norm initial, final = 167.00213 15.948651 Force max component initial, final = 16.983522 0.72449831 Final line search alpha, max atom move = 5.2652109e-07 3.8146364e-07 Iterations, force evaluations = 10 91 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4029 | 1.4056 | 1.4084 | 0.2 | 89.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090188 | 0.092852 | 0.095517 | 0.9 | 5.92 Output | 0.0011629 | 0.001178 | 0.0011931 | 0.0 | 0.08 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.06754 | | | 4.31 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 32578 ave 32579 max 32577 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.91549e+06 ave 1.91688e+06 max 1.9141e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3830980 Ave neighs/atom = 21.00318 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) = 31.12 | 31.12 | 31.12 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -1051887.1 0 -1051887.1 1595.1564 Loop time of 4.163e-06 on 2 procs for 0 steps with 182400 atoms 144.1% 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 | | 4.163e-06 | | |100.00 Nlocal: 91200 ave 91200 max 91200 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 32577.5 ave 32579 max 32576 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 1.91535e+06 ave 1.9168e+06 max 1.9139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 3830700 Ave neighs/atom = 21.001645 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02