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 (278.4672 420.96631 83.15644) with tilt (0 -0.41462769 0) 2 by 2 by 1 MPI processor grid reading atoms ... 647280 atoms read_data CPU = 2.458 seconds Changing box ... triclinic box = (0 0 0) to (278.4672 420.96631 83.15644) with tilt (0 -0.41462769 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 = 105 158 32 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) = 65.43 | 65.47 | 65.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3733826 0 -3733826 800.99434 10 0 -3733878.1 0 -3733878.1 754.77109 Loop time of 4.99542 on 4 procs for 10 steps with 647280 atoms 87.5% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -3733826.00107523 -3733878.12783675 -3733878.12784739 Force two-norm initial, final = 134.19507 59.878662 Force max component initial, final = 9.2740949 4.0200089 Final line search alpha, max atom move = 2.9653979e-09 1.1920926e-08 Iterations, force evaluations = 10 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2759 | 3.2906 | 3.3157 | 0.9 | 65.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4549 | 1.495 | 1.5202 | 2.0 | 29.93 Output | 0.002045 | 0.0020614 | 0.0021018 | 0.1 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2078 | | | 4.16 Nlocal: 161820 ave 162290 max 161350 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 44058.8 ave 44546 max 43566 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 3.39843e+06 ave 3.40365e+06 max 3.39497e+06 min Histogram: 1 1 0 0 1 0 0 0 0 1 Total # of neighbors = 13593720 Ave neighs/atom = 21.001298 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) = 50.81 | 50.85 | 50.88 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -3733878.1 0 -3733878.1 754.77109 Loop time of 1.02242e-05 on 4 procs for 0 steps with 647280 atoms 151.6% 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 | | 1.022e-05 | | |100.00 Nlocal: 161820 ave 162120 max 161520 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 44058.8 ave 44336 max 43776 min Histogram: 2 0 0 0 0 0 0 0 0 2 Neighs: 3.39843e+06 ave 3.41277e+06 max 3.38469e+06 min Histogram: 2 0 0 0 0 0 0 0 1 1 Total # of neighbors = 13593720 Ave neighs/atom = 21.001298 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:08