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 (43.146097 67.091525 14.933757) with tilt (0 -0.4318764 0) 1 by 2 by 1 MPI processor grid reading atoms ... 3960 atoms read_data CPU = 0.082 seconds Changing box ... triclinic box = (0 0 0) to (43.146097 67.091525 14.933757) with tilt (0 -0.4318764 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 = 5.0056959 ghost atom cutoff = 5.0056959 binsize = 2.502848, bins = 18 27 6 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) = 4.372 | 4.372 | 4.372 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -17507.239 0 -17507.239 20491.81 10 0 -17523.867 0 -17523.867 17969.845 Loop time of 0.261892 on 2 procs for 10 steps with 3960 atoms 60.5% CPU use with 2 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -17507.238613121 -17523.8672279429 -17523.8672313168 Force two-norm initial, final = 71.859655 21.834437 Force max component initial, final = 12.713101 3.3690194 Final line search alpha, max atom move = 7.07679e-09 2.3841843e-08 Iterations, force evaluations = 10 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.054292 | 0.13055 | 0.20681 | 21.1 | 49.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052758 | 0.12879 | 0.20481 | 21.2 | 49.17 Output | 2.64e-05 | 3.0909e-05 | 3.5417e-05 | 0.0 | 0.01 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002525 | | | 0.96 Nlocal: 1980 ave 2040 max 1920 min Histogram: 1 0 0 0 0 0 0 0 0 1 Nghost: 3167.5 ave 3227 max 3108 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 50847 ave 52326 max 49368 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 101694 Ave neighs/atom = 25.680303 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) = 3.247 | 3.247 | 3.247 Mbytes Step Temp E_pair E_mol TotEng Press 10 0 -17523.867 0 -17523.867 17969.845 Loop time of 2.5395e-06 on 2 procs for 0 steps with 3960 atoms 137.8% 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 | | 2.54e-06 | | |100.00 Nlocal: 1980 ave 1980 max 1980 min Histogram: 2 0 0 0 0 0 0 0 0 0 Nghost: 3167.5 ave 3168 max 3167 min Histogram: 1 0 0 0 0 0 0 0 0 1 Neighs: 50856 ave 50916 max 50796 min Histogram: 1 0 0 0 0 0 0 0 0 1 Total # of neighbors = 101712 Ave neighs/atom = 25.684848 Neighbor list builds = 0 Dangerous builds = 0 Total wall time: 0:00:00