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 (134.10238 202.84341 38.247842) with tilt (0 -0.22768403 0) 1 by 2 by 1 MPI processor grid reading atoms ... 64260 atoms read_data CPU = 0.151 seconds Changing box ... triclinic box = (0 0 0) to (134.10238 202.84341 38.247842) with tilt (0 -0.22768403 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 = 49 74 14 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) = 19.86 | 19.86 | 19.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 29588206 0 29588206 2.1937651e+08 10 0 29534197 0 29534197 2.1903532e+08 Loop time of 0.116362 on 2 procs for 10 steps with 64260 atoms 95.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 29588205.6025084 29536087.535204 29534196.8511708 Force two-norm initial, final = 42711.848 3931.1673 Force max component initial, final = 7771.9684 335.14006 Final line search alpha, max atom move = 0.00017912298 0.060031285 Iterations, force evaluations = 10 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.095465 | 0.097885 | 0.1003 | 0.8 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0063671 | 0.008774 | 0.011181 | 2.6 | 7.54 Output | 0.00016738 | 0.00017467 | 0.00018195 | 0.0 | 0.15 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009529 | | | 8.19 Nlocal: 32130 ave 32844 max 31416 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 17820 ave 18534 max 17106 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 908332 ave 928656 max 888008 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1816664 Ave neighs/atom = 28.270526 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) = 15.36 | 15.36 | 15.37 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 29534197 0 29534197 2.1903532e+08 Loop time of 2.9655e-06 on 2 procs for 0 steps with 64260 atoms 134.9% 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 | | 2.966e-06 | | |100.00 Nlocal: 32130 ave 32844 max 31416 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 17823 ave 18537 max 17109 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 909466 ave 929760 max 889172 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1818932 Ave neighs/atom = 28.30582 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00