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 (67.229724 101.84669 22.170597) with tilt (0 -0.45797287 0) 1 by 2 by 1 MPI processor grid reading atoms ... 10080 atoms read_data CPU = 0.039 seconds Changing box ... triclinic box = (0 0 0) to (67.229724 101.84669 22.170597) with tilt (0 -0.45797287 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 = 5.3459983 ghost atom cutoff = 5.3459983 binsize = 2.6729992, 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 | 4.899 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -57954.083 0 -57954.083 10700.453 10 0 -57975.802 0 -57975.802 9680.9283 Loop time of 0.170379 on 2 procs for 10 steps with 10080 atoms 94.6% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -57954.083353319 -57975.8022546434 -57975.8022562286 Force two-norm initial, final = 91.687487 38.228085 Force max component initial, final = 14.499669 5.4956502 Final line search alpha, max atom move = 1.0845785e-09 5.9604638e-09 Iterations, force evaluations = 10 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11566 | 0.11935 | 0.12303 | 1.1 | 70.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040907 | 0.044604 | 0.0483 | 1.8 | 26.18 Output | 4.9974e-05 | 5.9081e-05 | 6.8188e-05 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006371 | | | 3.74 Nlocal: 5040 ave 5152 max 4928 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 5159 ave 5271 max 5047 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 | 3.774 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -57975.802 0 -57975.802 9680.9283 Loop time of 3.1005e-06 on 2 procs for 0 steps with 10080 atoms 80.6% 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 | | 3.101e-06 | | |100.00 Nlocal: 5040 ave 5040 max 5040 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 5159 ave 5159 max 5159 min Histogram: 2 0 0 0 0 0 0 0 0 0 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: 0:00:00