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 (52.968655 81.137363 19.122088) with tilt (0 -0.28821735 0) 1 by 2 by 1 MPI processor grid reading atoms ... 5076 atoms read_data CPU = 0.013 seconds Changing box ... triclinic box = (0 0 0) to (52.968655 81.137363 19.122088) with tilt (0 -0.28821735 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 = 5.5455499 ghost atom cutoff = 5.5455499 binsize = 2.772775, bins = 20 30 7 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) = 4.4 | 4.4 | 4.4 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4629594.7 0 4629594.7 3.9863605e+08 10 0 2368856.2 0 2368856.2 2.2190765e+08 Loop time of 0.00769874 on 2 procs for 10 steps with 5076 atoms 97.3% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 4629594.73204379 2371321.54950752 2368856.24494166 Force two-norm initial, final = 11032762 5098.4643 Force max component initial, final = 2895872.7 511.114 Final line search alpha, max atom move = 0.00018531096 0.094715025 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0057847 | 0.0061728 | 0.0065609 | 0.5 | 80.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00045889 | 0.00082595 | 0.001193 | 0.0 | 10.73 Output | 2.7892e-05 | 2.8423e-05 | 2.8954e-05 | 0.0 | 0.37 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006716 | | | 8.72 Nlocal: 2538 ave 2676 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3677 ave 3820 max 3534 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 69703 ave 73456 max 65950 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 139406 Ave neighs/atom = 27.463751 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) = 3.275 | 3.275 | 3.275 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 2368856.2 0 2368856.2 2.2190765e+08 Loop time of 2.234e-06 on 2 procs for 0 steps with 5076 atoms 111.9% 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 | | 2.234e-06 | | |100.00 Nlocal: 2538 ave 2676 max 2400 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3678 ave 3822 max 3534 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 69690 ave 73436 max 65944 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 139380 Ave neighs/atom = 27.458629 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00