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 (240.05896 359.8583 72.068605) with tilt (0 -0.41683724 0) 2 by 2 by 1 MPI processor grid reading atoms ... 413400 atoms read_data CPU = 1.621 seconds Changing box ... triclinic box = (0 0 0) to (240.05896 359.8583 72.068605) with tilt (0 -0.41683724 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 = 90 135 27 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) = 44.26 | 44.52 | 44.65 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2384422.1 0 -2384422.1 1100.4589 10 0 -2384539 0 -2384539 967.82009 Loop time of 1.9713 on 4 procs for 10 steps with 413400 atoms 92.8% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2384422.05621602 -2384539.04161887 -2384539.04184681 Force two-norm initial, final = 173.6704 19.318996 Force max component initial, final = 15.245116 0.62463157 Final line search alpha, max atom move = 6.1070574e-07 3.8146608e-07 Iterations, force evaluations = 10 97 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3115 | 1.3193 | 1.3295 | 0.6 | 66.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56311 | 0.56775 | 0.57472 | 0.6 | 28.80 Output | 0.0013975 | 0.0014132 | 0.0014452 | 0.0 | 0.07 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08285 | | | 4.20 Nlocal: 103350 ave 104113 max 102584 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 32216 ave 32991 max 31439 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.17053e+06 ave 2.18768e+06 max 2.15326e+06 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 8682128 Ave neighs/atom = 21.001761 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) = 34.14 | 34.4 | 34.53 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -2384539 0 -2384539 967.82009 Loop time of 9.042e-06 on 4 procs for 0 steps with 413400 atoms 124.4% CPU use with 4 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 | | 9.042e-06 | | |100.00 Nlocal: 103350 ave 104208 max 102492 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 32215.8 ave 33065 max 31367 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.17047e+06 ave 2.19203e+06 max 2.1464e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 8681868 Ave neighs/atom = 21.001132 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:04