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 (67.183259 101.7763 22.155274) with tilt (0 -0.45765634 0) 1 by 2 by 1 MPI processor grid reading atoms ... 10080 atoms read_data CPU = 1.370 seconds Changing box ... triclinic box = (0 0 0) to (67.183259 101.7763 22.155274) with tilt (0 -0.45765634 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 = 26 39 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) = 4.899 | 4.899 | 4.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -57954.11 0 -57954.11 10722.675 10 0 -57975.827 0 -57975.827 9701.1325 Loop time of 0.174803 on 2 procs for 10 steps with 10080 atoms 94.0% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -57954.1102120794 -57975.8272685316 -57975.827270118 Force two-norm initial, final = 91.750942 38.254886 Force max component initial, final = 14.509704 5.4992661 Final line search alpha, max atom move = 1.0838653e-09 5.9604638e-09 Iterations, force evaluations = 10 159 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13052 | 0.13466 | 0.13881 | 1.1 | 77.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029191 | 0.033309 | 0.037427 | 2.3 | 19.06 Output | 4.5486e-05 | 5.1226e-05 | 5.6967e-05 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006782 | | | 3.88 Nlocal: 5040 ave 5152 max 4928 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 5159.5 ave 5271 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 105948 ave 108504 max 103392 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 211896 Ave neighs/atom = 21.021429 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) = 3.774 | 3.774 | 3.775 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -57975.827 0 -57975.827 9701.1325 Loop time of 4.1425e-06 on 2 procs for 0 steps with 10080 atoms 108.6% 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 | | 4.142e-06 | | |100.00 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5159.5 ave 5160 max 5159 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 105952 ave 106176 max 105728 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 211904 Ave neighs/atom = 21.022222 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:02