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 = 3.6043435 3.6043435 3.6043435 Created orthogonal box = (0.0000000 -53.339413 0.0000000) to (43.551448 53.339413 8.8288024) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3693566 5.1147382 5.8858683 Created 1752 atoms using lattice units in orthogonal box = (0.0000000 -53.339413 0.0000000) to (43.551448 53.339413 8.8288024) create_atoms CPU = 0.003 seconds 1752 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3693566 5.1147382 5.8858683 Created 1760 atoms using lattice units in orthogonal box = (0.0000000 -53.339413 0.0000000) to (43.551448 53.339413 8.8288024) create_atoms CPU = 0.002 seconds 1760 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 ghost atom cutoff = 6 binsize = 3, bins = 15 36 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 3512 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_492310898779_001#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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 15 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.642 | 5.642 | 5.642 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14038.228 0 -14038.228 84363.528 86 0 -14865.056 0 -14865.056 8302.6536 Loop time of 18.4286 on 1 procs for 86 steps with 3512 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14038.2281994936 -14865.0429203004 -14865.0557752003 Force two-norm initial, final = 1062.5293 0.44999982 Force max component initial, final = 192.75231 0.074858911 Final line search alpha, max atom move = 1.0000000 0.074858911 Iterations, force evaluations = 86 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.335 | 18.335 | 18.335 | 0.0 | 99.49 Neigh | 0.043152 | 0.043152 | 0.043152 | 0.0 | 0.23 Comm | 0.01927 | 0.01927 | 0.01927 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03084 | | | 0.17 Nlocal: 3512.00 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8121.00 ave 8121 max 8121 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: 271776.0 ave 271776 max 271776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271776 Ave neighs/atom = 77.384966 Neighbor list builds = 2 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 15 36 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 86 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.642 | 5.642 | 5.642 Mbytes Step Temp E_pair E_mol TotEng Press Volume 86 0 -14865.056 0 -14865.056 8302.6536 41018.769 91 0 -14865.753 0 -14865.753 -201.76479 41233.498 Loop time of 0.80038 on 1 procs for 5 steps with 3512 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 = -14865.0557752003 -14865.7463234793 -14865.7531316892 Force two-norm initial, final = 379.36117 12.779993 Force max component initial, final = 287.13578 12.566618 Final line search alpha, max atom move = 2.7787617e-05 0.00034919636 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79637 | 0.79637 | 0.79637 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005015 | 0.0005015 | 0.0005015 | 0.0 | 0.06 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003507 | | | 0.44 Nlocal: 3512.00 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116.00 ave 8116 max 8116 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: 271952.0 ave 271952 max 271952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271952 Ave neighs/atom = 77.435080 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 ghost atom cutoff = 6 binsize = 3, bins = 15 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.780 | 5.780 | 5.780 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14865.753 0 -14865.753 -201.76479 Loop time of 2.268e-06 on 1 procs for 0 steps with 3512 atoms 176.4% 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 | | 2.268e-06 | | |100.00 Nlocal: 3512.00 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116.00 ave 8116 max 8116 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: 271744.0 ave 271744 max 271744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271744 Ave neighs/atom = 77.375854 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 ghost atom cutoff = 6 binsize = 3, bins = 15 36 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.780 | 5.780 | 5.780 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 -14865.753 -14865.753 43.560271 107.15402 8.8338723 -201.76479 -201.76479 -488.38976 -80.90865 -35.995969 2.2046953 1768.0304 Loop time of 2.759e-06 on 1 procs for 0 steps with 3512 atoms 290.0% 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 | | 2.759e-06 | | |100.00 Nlocal: 3512.00 ave 3512 max 3512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8116.00 ave 8116 max 8116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135872.0 ave 135872 max 135872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 271744.0 ave 271744 max 271744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 271744 Ave neighs/atom = 77.375854 Neighbor list builds = 0 Dangerous builds = 0 3512 -14865.7531316892 eV 2.20469525702557 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20