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 (259.08388 386.74994 77.558888) with tilt (0 -0.41536339 0) 2 by 2 by 1 MPI processor grid reading atoms ... 517104 atoms read_data CPU = 2.202 seconds Changing box ... triclinic box = (0 0 0) to (259.08388 386.74994 77.558888) 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 = 5.3436858 ghost atom cutoff = 5.3436858 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 -2982730.4 955.94643 10 0 -2982802.1 0 -2982802.1 882.78242 Loop time of 4.08815 on 4 procs for 10 steps with 517104 atoms 96.1% CPU use with 4 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2982730.42257484 -2982802.05942024 -2982802.05944245 Force two-norm initial, final = 179.16774 66.443058 Force max component initial, final = 15.031754 4.7453368 Final line search alpha, max atom move = 5.024268e-09 2.3841844e-08 Iterations, force evaluations = 10 152 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5417 | 2.7194 | 3.0924 | 13.5 | 66.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.76167 | 1.1313 | 1.3067 | 20.9 | 27.67 Output | 0.0013797 | 0.0013912 | 0.0014158 | 0.0 | 0.03 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2361 | | | 5.78 Nlocal: 129276 ave 130155 max 128408 min Histogram: 1 1 0 0 0 0 0 0 1 1 Nghost: 37182.2 ave 38065 max 36287 min Histogram: 1 1 0 0 0 0 0 0 1 1 Neighs: 2.71498e+06 ave 2.73239e+06 max 2.69741e+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) = 42.17 | 42.21 | 42.24 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -2982802.1 0 -2982802.1 882.78242 Loop time of 8.57575e-06 on 4 procs for 0 steps with 517104 atoms 116.6% 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 | | 8.576e-06 | | |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: 0:00:07