LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 -33.885978 0.0000000) to (41.498170 33.885978 7.0144710) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7426480 4.3564004 4.6763140 Created 843 atoms create_atoms CPU = 0.001 seconds 843 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7426480 4.3564004 4.6763140 Created 843 atoms create_atoms CPU = 0.001 seconds 843 atoms in group lower Displacing atoms ... System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 21 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1662 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.125 | 5.125 | 5.125 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6936.583 0 -6936.583 21103.582 122 0 -7087.6444 0 -7087.6444 -8569.6699 Loop time of 17.4573 on 1 procs for 122 steps with 1662 atoms 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6936.58302246227 -7087.63746113264 -7087.64444502766 Force two-norm initial, final = 145.76784 0.25778288 Force max component initial, final = 23.988803 0.045531925 Final line search alpha, max atom move = 1.0000000 0.045531925 Iterations, force evaluations = 122 213 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.423 | 17.423 | 17.423 | 0.0 | 99.81 Neigh | 0.01703 | 0.01703 | 0.01703 | 0.0 | 0.10 Comm | 0.008216 | 0.008216 | 0.008216 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008737 | | | 0.05 Nlocal: 1662.00 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5688.00 ave 5688 max 5688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179870.0 ave 179870 max 179870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179870 Ave neighs/atom = 108.22503 Neighbor list builds = 3 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 122 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.125 | 5.125 | 5.125 Mbytes Step Temp E_pair E_mol TotEng Press Volume 122 0 -7087.6444 0 -7087.6444 -8569.6699 19727.584 126 0 -7087.8534 0 -7087.8534 -1832.4072 19648.863 Loop time of 0.43839 on 1 procs for 4 steps with 1662 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7087.64444502766 -7087.85261346876 -7087.85336027588 Force two-norm initial, final = 140.25744 0.28414061 Force max component initial, final = 115.50670 0.048109213 Final line search alpha, max atom move = 0.00016864652 8.1134513e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43716 | 0.43716 | 0.43716 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002386 | 0.0002386 | 0.0002386 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009894 | | | 0.23 Nlocal: 1662.00 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5690.00 ave 5690 max 5690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179980.0 ave 179980 max 179980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179980 Ave neighs/atom = 108.29122 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.260 | 5.260 | 5.260 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7087.8534 0 -7087.8534 -1832.4072 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1662 atoms 150.0% CPU use with 1 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 | | 2e-06 | | |100.00 Nlocal: 1662.00 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696.00 ave 5696 max 5696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180332.0 ave 180332 max 180332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180332 Ave neighs/atom = 108.50301 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.260 | 5.260 | 5.260 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -7087.8534 -7087.8534 41.445989 67.771956 6.9952769 -1832.4072 -1832.4072 -3.9179125 -5491.2845 -2.0190944 2.3060158 1607.3423 Loop time of 2.90002e-06 on 1 procs for 0 steps with 1662 atoms 206.9% CPU use with 1 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 | | 2.9e-06 | | |100.00 Nlocal: 1662.00 ave 1662 max 1662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5696.00 ave 5696 max 5696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90166.0 ave 90166 max 90166 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180332.0 ave 180332 max 180332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180332 Ave neighs/atom = 108.50301 Neighbor list builds = 0 Dangerous builds = 0 1662 -7087.85336027588 eV 2.30601576217999 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:18