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 = 6.4001079 6.4001079 6.4001079 Created orthogonal box = (0.0000000 -91.411825 0.0000000) to (64.637921 91.411825 9.0511194) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 10.139282 8.0657493 9.0511194 Created 813 atoms using lattice units in orthogonal box = (0.0000000 -91.411825 0.0000000) to (64.637921 91.411825 9.0511194) create_atoms CPU = 0.002 seconds 813 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 10.139282 8.0657493 9.0511194 Created 821 atoms using lattice units in orthogonal box = (0.0000000 -91.411825 0.0000000) to (64.637921 91.411825 9.0511194) create_atoms CPU = 0.001 seconds 821 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1161) 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 40 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1621 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_128037485276_003#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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.711 | 4.711 | 4.711 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6582.7191 0 -6582.7191 324716.18 1 0 -6582.7191 0 -6582.7191 324716.18 Loop time of 0.163759 on 1 procs for 1 steps with 1621 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6582.71907762245 -6582.71907762245 -6582.71907762245 Force two-norm initial, final = 41.260311 41.260311 Force max component initial, final = 6.6979745 6.6979745 Final line search alpha, max atom move = 6.9522702e-12 4.6566129e-11 Iterations, force evaluations = 1 32 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.1609 | 0.1609 | 0.1609 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013213 | 0.0013213 | 0.0013213 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001533 | | | 0.94 Nlocal: 1621.00 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5252.00 ave 5252 max 5252 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: 86710.0 ave 86710 max 86710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86710 Ave neighs/atom = 53.491672 Neighbor list builds = 0 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 40 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.711 | 4.711 | 4.711 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -6582.7191 0 -6582.7191 324716.18 106960.16 2 0 -6582.7191 0 -6582.7191 324716.18 106960.16 Loop time of 0.169936 on 1 procs for 1 steps with 1621 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -6582.71907762245 -6582.71907762245 -6582.71907762245 Force two-norm initial, final = 37547.838 37547.838 Force max component initial, final = 21834.747 21834.747 Final line search alpha, max atom move = 5.3316544e-18 1.1641532e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16159 | 0.16159 | 0.16159 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012563 | 0.0012563 | 0.0012563 | 0.0 | 0.74 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007087 | | | 4.17 Nlocal: 1621.00 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5252.00 ave 5252 max 5252 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: 86710.0 ave 86710 max 86710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86710 Ave neighs/atom = 53.491672 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.848 | 4.848 | 4.848 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6582.7191 0 -6582.7191 324716.18 Loop time of 1.708e-06 on 1 procs for 0 steps with 1621 atoms 175.6% 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 | | 1.708e-06 | | |100.00 Nlocal: 1621.00 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5252.00 ave 5252 max 5252 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: 86710.0 ave 86710 max 86710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86710 Ave neighs/atom = 53.491672 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 40 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.848 | 4.848 | 4.848 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 -6582.7191 -6582.7191 64.637921 182.82365 9.0511194 324716.18 324716.18 324953.55 322128.18 327066.8 2.8495335 2652.5673 Loop time of 1.496e-06 on 1 procs for 0 steps with 1621 atoms 200.5% 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 | | 1.496e-06 | | |100.00 Nlocal: 1621.00 ave 1621 max 1621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5252.00 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 43355.0 ave 43355 max 43355 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86710.0 ave 86710 max 86710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86710 Ave neighs/atom = 53.491672 Neighbor list builds = 0 Dangerous builds = 0 1621 -669.813420767732 eV 2.84953346204581 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01