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 (121.01229 184.29023 37.615759) with tilt (0 -0.41839538 0) 1 by 2 by 1 MPI processor grid reading atoms ... 61152 atoms read_data CPU = 0.851 seconds Changing box ... triclinic box = (0 0 0) to (121.01229 184.29023 37.615759) with tilt (0 -0.41839538 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 = 5.2435033 ghost atom cutoff = 5.2435033 binsize = 2.6217516, bins = 47 71 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) = 15.21 | 15.21 | 15.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -351195.44 0 -351195.44 3913.1849 10 0 -351282.05 0 -351282.05 3193.2892 Loop time of 1.90509 on 2 procs for 10 steps with 61152 atoms 45.4% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -351195.441964711 -351281.093195218 -351282.046876543 Force two-norm initial, final = 135.81489 5.4343489 Force max component initial, final = 17.011177 0.25749848 Final line search alpha, max atom move = 0.031997136 0.0082392138 Iterations, force evaluations = 10 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16684 | 0.18286 | 0.19887 | 3.7 | 9.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.5928 | 1.617 | 1.6411 | 1.9 | 84.88 Output | 0.00033257 | 0.00034506 | 0.00035755 | 0.0 | 0.02 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1049 | | | 5.51 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 16398.5 ave 16403 max 16394 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 642600 ave 643272 max 641928 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1285200 Ave neighs/atom = 21.016484 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) = 11.84 | 11.84 | 11.84 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -351282.05 0 -351282.05 3193.2892 Loop time of 3.0655e-06 on 2 procs for 0 steps with 61152 atoms 130.5% 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 | | 3.066e-06 | | |100.00 Nlocal: 30576 ave 30576 max 30576 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 16398 ave 16399 max 16397 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 642397 ave 643104 max 641690 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 1284794 Ave neighs/atom = 21.009844 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:03