LAMMPS (23 Jun 2022) 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 (109.37743 165.62194 39.151301) with tilt (0 -0.06882035 0) 1 by 2 by 1 MPI processor grid reading atoms ... 44733 atoms read_data CPU = 3.815 seconds Changing box ... triclinic box = (0 0 0) to (109.37743 165.62194 39.151301) with tilt (0 -0.06882035 0) WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:187) 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 = 5.5208812 ghost atom cutoff = 5.5208812 binsize = 2.7604406, bins = 40 60 15 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) = 14.56 | 14.56 | 14.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 20687416 0 20687416 2.2486058e+08 10 0 20622944 0 20622944 2.2426298e+08 Loop time of 5.45192 on 2 procs for 10 steps with 44733 atoms 16.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 20687416.4506401 20625255.5716999 20622943.9972954 Force two-norm initial, final = 44031.242 5981.8785 Force max component initial, final = 8723.1509 546.81448 Final line search alpha, max atom move = 7.8312678e-05 0.042822506 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.060628 | 0.064433 | 0.068237 | 1.5 | 1.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.0702 | 4.0949 | 4.1196 | 1.2 | 75.11 Output | 0.00031288 | 0.032241 | 0.06417 | 17.8 | 0.59 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.26 | | | 23.12 Nlocal: 22366.5 ave 22971 max 21762 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 13592.5 ave 14197 max 12988 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 629172 ave 646095 max 612249 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1258344 Ave neighs/atom = 28.130105 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) = 11.19 | 11.19 | 11.19 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 20622944 0 20622944 2.2426298e+08 Loop time of 2.57e-06 on 2 procs for 0 steps with 44733 atoms 155.6% 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 | | 2.57e-06 | | |100.00 Nlocal: 22366.5 ave 22971 max 21762 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 13600 ave 14205 max 12995 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 629948 ave 646995 max 612900 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1259895 Ave neighs/atom = 28.164778 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:11