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 (259.08387 386.74993 77.558887) with tilt (0 -0.41536339 0) 2 by 2 by 1 MPI processor grid reading atoms ... 517104 atoms read_data CPU = 1.905 seconds Changing box ... triclinic box = (0 0 0) to (259.08387 386.74993 77.558887) with tilt (0 -0.41536339 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 = 5.3436857 ghost atom cutoff = 5.3436857 binsize = 2.6718429, bins = 98 145 30 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) = 54.55 | 54.58 | 54.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2982730.4 0 -2982730.4 955.94646 10 0 -2982802.1 0 -2982802.1 882.78245 Loop time of 3.56284 on 4 procs for 10 steps with 517104 atoms 88.9% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2982730.42317927 -2982802.06002543 -2982802.06004761 Force two-norm initial, final = 179.16775 66.443058 Force max component initial, final = 15.031755 4.7453368 Final line search alpha, max atom move = 5.0242681e-09 2.3841844e-08 Iterations, force evaluations = 10 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5541 | 2.5929 | 2.6593 | 2.5 | 72.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76146 | 0.82196 | 0.85415 | 3.9 | 23.07 Output | 0.0014649 | 0.0014723 | 0.0014922 | 0.0 | 0.04 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1465 | | | 4.11 Nlocal: 129276 ave 130101 max 128454 min Histogram: 2 0 0 0 0 0 0 0 0 2 Nghost: 37182.2 ave 38025 max 36338 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.71498e+06 ave 2.73625e+06 max 2.69345e+06 min Histogram: 1 1 0 0 0 0 0 0 1 1 Total # of neighbors = 10859940 Ave neighs/atom = 21.001462 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) = 42.18 | 42.21 | 42.24 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -2982802.1 0 -2982802.1 882.78245 Loop time of 3.27063e-05 on 4 procs for 0 steps with 517104 atoms 107.8% 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 | | 3.271e-05 | | |100.00 Nlocal: 129276 ave 130312 max 128268 min Histogram: 1 0 1 0 0 0 0 1 0 1 Nghost: 37182.2 ave 38174 max 36167 min Histogram: 1 0 1 0 0 0 0 1 0 1 Neighs: 2.71497e+06 ave 2.74086e+06 max 2.6868e+06 min Histogram: 1 0 0 0 1 0 1 0 0 1 Total # of neighbors = 10859884 Ave neighs/atom = 21.001354 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:06