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 (127.83354 192.47956 39.151317) with tilt (0 -0.058884338 0) 1 by 2 by 1 MPI processor grid reading atoms ... 60759 atoms read_data CPU = 5.051 seconds Changing box ... triclinic box = (0 0 0) to (127.83354 192.47956 39.151317) with tilt (0 -0.058884338 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 = 47 70 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) = 16.02 | 16.22 | 16.41 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 28036211 0 28036211 2.2443307e+08 10 0 27970859 0 27970859 2.2398727e+08 Loop time of 5.35777 on 2 procs for 10 steps with 60759 atoms 16.7% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = 28036211.204508 27972882.116523 27970858.628272 Force two-norm initial, final = 47191.369 3819.0224 Force max component initial, final = 10026.855 277.16896 Final line search alpha, max atom move = 8.7983176e-05 0.024386206 Iterations, force evaluations = 10 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.076892 | 0.078988 | 0.081083 | 0.7 | 1.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.9515 | 4.0148 | 4.0781 | 3.2 | 74.93 Output | 0.00016139 | 0.00016947 | 0.00017756 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.264 | | | 23.59 Nlocal: 30379.5 ave 31086 max 29673 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 17015.5 ave 17722 max 16309 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 862209 ave 882318 max 842100 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1724418 Ave neighs/atom = 28.381277 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) = 12.65 | 12.84 | 13.04 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 27970859 0 27970859 2.2398727e+08 Loop time of 3.186e-06 on 2 procs for 0 steps with 60759 atoms 141.2% 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 | | 3.186e-06 | | |100.00 Nlocal: 30379.5 ave 31086 max 29673 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 17011 ave 17718 max 16304 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 862654 ave 882786 max 842523 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1725309 Ave neighs/atom = 28.395941 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:12