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 (76.77703 115.34647 22.156381) with tilt (0 -0.40046932 0) 1 by 2 by 1 MPI processor grid reading atoms ... 13056 atoms read_data CPU = 0.067 seconds Changing box ... triclinic box = (0 0 0) to (76.77703 115.34647 22.156381) with tilt (0 -0.40046932 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 = 29 44 9 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) = 4.981 | 4.981 | 4.981 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -75121.435 0 -75121.435 8441.4463 10 0 -75171.087 0 -75171.087 6574.6903 Loop time of 0.0441516 on 2 procs for 10 steps with 13056 atoms 90.8% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -75121.4353715264 -75170.779577744 -75171.087425738 Force two-norm initial, final = 85.546357 3.4321546 Force max component initial, final = 13.717469 0.19472957 Final line search alpha, max atom move = 0.012306803 0.0023964984 Iterations, force evaluations = 10 26 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027846 | 0.028423 | 0.029 | 0.3 | 64.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.012055 | 0.012657 | 0.01326 | 0.5 | 28.67 Output | 6.5553e-05 | 0.00010195 | 0.00013835 | 0.0 | 0.23 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002969 | | | 6.73 Nlocal: 6528 ave 6656 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 6210 ave 6339 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 137208 ave 140128 max 134288 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 274416 Ave neighs/atom = 21.018382 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) = 3.856 | 3.856 | 3.856 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -75171.087 0 -75171.087 6574.6903 Loop time of 2.8055e-06 on 2 procs for 0 steps with 13056 atoms 106.9% 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 | | 2.806e-06 | | |100.00 Nlocal: 6528 ave 6528 max 6528 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 6210 ave 6210 max 6210 min Histogram: 2 0 0 0 0 0 0 0 0 0 Neighs: 137120 ave 137368 max 136872 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 274240 Ave neighs/atom = 21.004902 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00