LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8552583 2.8552583 2.8552583 Created orthogonal box = (0.0000000 -35.201988 0.0000000) to (12.445782 35.201988 4.0379450) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.5852882 3.7054725 4.0379450 Created 152 atoms using lattice units in orthogonal box = (0.0000000 -35.201988 0.0000000) to (12.445782 35.201988 4.0379450) create_atoms CPU = 0.001 seconds 152 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.5852882 3.7054725 4.0379450 Created 154 atoms using lattice units in orthogonal box = (0.0000000 -35.201988 0.0000000) to (12.445782 35.201988 4.0379450) create_atoms CPU = 0.000 seconds 154 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 18 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, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 304 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_942420706858_005#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -685.17393 0 -685.17393 345019.85 58 0 -1249.0083 0 -1249.0083 8397.7852 Loop time of 0.277769 on 1 procs for 58 steps with 304 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -685.173933251184 -1249.00731877146 -1249.00833482731 Force two-norm initial, final = 1561.9132 0.088342444 Force max component initial, final = 538.94981 0.013525142 Final line search alpha, max atom move = 1.0000000 0.013525142 Iterations, force evaluations = 58 99 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27045 | 0.27045 | 0.27045 | 0.0 | 97.37 Neigh | 0.0027556 | 0.0027556 | 0.0027556 | 0.0 | 0.99 Comm | 0.0027985 | 0.0027985 | 0.0027985 | 0.0 | 1.01 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001762 | | | 0.63 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3524.00 ave 3524 max 3524 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: 51672.0 ave 51672 max 51672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51672 Ave neighs/atom = 169.97368 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:189) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 58 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.451 | 4.451 | 4.451 Mbytes Step Temp E_pair E_mol TotEng Press Volume 58 0 -1249.0083 0 -1249.0083 8397.7852 3538.1789 67 0 -1249.1344 0 -1249.1344 -26.123857 3555.7724 Loop time of 0.0293692 on 1 procs for 9 steps with 304 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1249.00833482731 -1249.1343031111 -1249.13438474994 Force two-norm initial, final = 37.745638 0.24544877 Force max component initial, final = 34.730342 0.11600679 Final line search alpha, max atom move = 0.0020755092 0.00024077316 Iterations, force evaluations = 9 10 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.02799 | 0.02799 | 0.02799 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00027681 | 0.00027681 | 0.00027681 | 0.0 | 0.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001103 | | | 3.75 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3521.00 ave 3521 max 3521 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: 51400.0 ave 51400 max 51400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51400 Ave neighs/atom = 169.07895 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1249.1344 0 -1249.1344 -26.123857 Loop time of 1.655e-06 on 1 procs for 0 steps with 304 atoms 181.3% 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 | | 1.655e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3500.00 ave 3500 max 3500 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: 51320.0 ave 51320 max 51320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51320 Ave neighs/atom = 168.81579 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 4 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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 bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.589 | 4.589 | 4.589 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 -1249.1344 -1249.1344 12.427696 70.982201 4.0308242 -26.123857 -26.123857 -14.806394 -52.700178 -10.864999 2.3072954 215.17443 Loop time of 1.642e-06 on 1 procs for 0 steps with 304 atoms 182.7% 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 | | 1.642e-06 | | |100.00 Nlocal: 304.000 ave 304 max 304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3500.00 ave 3500 max 3500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 25660.0 ave 25660 max 25660 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51320.0 ave 51320 max 51320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51320 Ave neighs/atom = 168.81579 Neighbor list builds = 0 Dangerous builds = 0 304 -1249.13438474994 eV 2.30729538395335 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00