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 = 2.8601955 2.8601955 2.8601955 Created orthogonal box = (0.0000000 -53.968920 0.0000000) to (26.983030 53.968920 2.8601955) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.9413414 3.9413414 2.8601955 Created 357 atoms create_atoms CPU = 0.000 seconds 357 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.9413414 3.9413414 2.8601955 Created 357 atoms create_atoms CPU = 0.000 seconds 357 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 41 2 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, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Deleted 4 atoms, new total = 710 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 41 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.275 | 5.275 | 5.275 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2997.9512 0 -2997.9512 9771.2997 31 0 -3026.8141 0 -3026.8141 262.29801 Loop time of 1.41603 on 1 procs for 31 steps with 710 atoms 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2997.95120809226 -3026.81220051625 -3026.81410688293 Force two-norm initial, final = 57.723129 0.14168038 Force max component initial, final = 24.214646 0.034464133 Final line search alpha, max atom move = 1.0000000 0.034464133 Iterations, force evaluations = 31 56 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4134 | 1.4134 | 1.4134 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0016542 | 0.0016542 | 0.0016542 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009656 | | | 0.07 Nlocal: 710.000 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4200.00 ave 4200 max 4200 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: 40960.0 ave 40960 max 40960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40960 Ave neighs/atom = 57.690141 Neighbor list builds = 0 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 : 31 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.275 | 5.275 | 5.275 Mbytes Step Temp E_pair E_mol TotEng Press Volume 31 0 -3026.8141 0 -3026.8141 262.29801 8330.2906 33 0 -3026.8254 0 -3026.8254 2508.7162 8319.2044 Loop time of 0.121591 on 1 procs for 2 steps with 710 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3026.81410688294 -3026.82303039154 -3026.82539146019 Force two-norm initial, final = 18.225246 0.14711285 Force max component initial, final = 16.116700 0.033691378 Final line search alpha, max atom move = 0.00023107483 7.7852294e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12108 | 0.12108 | 0.12108 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001189 | 0.0001189 | 0.0001189 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003918 | | | 0.32 Nlocal: 710.000 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4210.00 ave 4210 max 4210 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: 40930.0 ave 40930 max 40930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40930 Ave neighs/atom = 57.647887 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 = 5.35 ghost atom cutoff = 5.35 binsize = 2.675, bins = 11 41 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.35 pair build: full/bin/ghost stencil: full/ghost/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) = 5.413 | 5.413 | 5.413 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3026.8254 0 -3026.8254 2508.7162 Loop time of 2e-06 on 1 procs for 0 steps with 710 atoms 100.0% 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: 710.000 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4210.00 ave 4210 max 4210 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: 40930.0 ave 40930 max 40930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40930 Ave neighs/atom = 57.647887 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) = 5.413 | 5.413 | 5.413 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 -3026.8254 -3026.8254 26.986887 107.93784 2.8559808 2508.7162 2508.7162 0.94623298 7524.2137 0.98850999 2.2648021 289.56215 Loop time of 2.3e-06 on 1 procs for 0 steps with 710 atoms 130.4% 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 | | 2.3e-06 | | |100.00 Nlocal: 710.000 ave 710 max 710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4210.00 ave 4210 max 4210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 20465.0 ave 20465 max 20465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40930.0 ave 40930 max 40930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40930 Ave neighs/atom = 57.647887 Neighbor list builds = 0 Dangerous builds = 0 710 -3026.82539146019 eV 2.26480205881787 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01