LAMMPS (2 Aug 2023 - Update 1) 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 = 3.1501383 3.1501383 3.1501383 Created orthogonal box = (0 -38.193397 0) to (31.184778 38.193397 7.7162314) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4549683 4.4169235 5.1441543 Created 588 atoms using lattice units in orthogonal box = (0 -38.193397 0) to (31.184778 38.193397 7.7162314) create_atoms CPU = 0.000 seconds 588 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4549683 4.4169235 5.1441543 Created 590 atoms using lattice units in orthogonal box = (0 -38.193397 0) to (31.184778 38.193397 7.7162314) create_atoms CPU = 0.000 seconds 590 atoms in group lower Displacing atoms ... System init for delete_atoms ... Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 16 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1174 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_870117231765_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off 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) = 5.864 | 5.864 | 5.864 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6636.1088 0 -6636.1088 143372.31 105 0 -7929.3399 0 -7929.3399 19404.404 Loop time of 1.37419 on 1 procs for 105 steps with 1174 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6636.10883553335 -7929.33309809928 -7929.33986570598 Force two-norm initial, final = 1765.0899 0.29761853 Force max component initial, final = 377.07554 0.038206388 Final line search alpha, max atom move = 1 0.038206388 Iterations, force evaluations = 105 177 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3335 | 1.3335 | 1.3335 | 0.0 | 97.04 Neigh | 0.029882 | 0.029882 | 0.029882 | 0.0 | 2.17 Comm | 0.0069121 | 0.0069121 | 0.0069121 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003861 | | | 0.28 Nlocal: 1174 ave 1174 max 1174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7372 ave 7372 max 7372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300712 ave 300712 max 300712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300712 Ave neighs/atom = 256.1431 Neighbor list builds = 4 Dangerous builds = 0 Switching to 'neigh_modify every 1 delay 0 check yes' setting during minimization Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 105 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies (src/min.cpp:225) Per MPI rank memory allocation (min/avg/max) = 5.867 | 5.867 | 5.867 Mbytes Step Temp E_pair E_mol TotEng Press Volume 105 0 -7929.3399 0 -7929.3399 19404.404 18380.875 116 0 -7931.6096 0 -7931.6096 -52.739176 18521.377 Loop time of 0.0980433 on 1 procs for 11 steps with 1174 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7929.33986570599 -7931.60211696767 -7931.60961650704 Force two-norm initial, final = 480.76241 1.7587774 Force max component initial, final = 453.43123 1.1221454 Final line search alpha, max atom move = 5.7679029e-05 6.4724254e-05 Iterations, force evaluations = 11 12 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096314 | 0.096314 | 0.096314 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035489 | 0.00035489 | 0.00035489 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001374 | | | 1.40 Nlocal: 1174 ave 1174 max 1174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7636 ave 7636 max 7636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 300380 ave 300380 max 300380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 300380 Ave neighs/atom = 255.86031 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7931.6096 0 -7931.6096 -52.739176 Loop time of 6.82e-07 on 1 procs for 0 steps with 1174 atoms 146.6% 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 | | 6.82e-07 | | |100.00 Nlocal: 1174 ave 1174 max 1174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7617 ave 7617 max 7617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299528 ave 299528 max 299528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299528 Ave neighs/atom = 255.13458 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes with time integration, atoms won't move (src/verlet.cpp:60) Generated 0 of 1 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 10 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8256185 ghost atom cutoff = 9.8256185 binsize = 4.9128093, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off 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, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.005 | 6.005 | 6.005 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 -7931.6096 -7931.6096 31.104641 77.196976 7.7134344 -52.739176 -52.739176 -9.9131043 -51.269346 -97.035077 2.4506758 1107.6559 Loop time of 4.51e-07 on 1 procs for 0 steps with 1174 atoms 221.7% 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 | | 4.51e-07 | | |100.00 Nlocal: 1174 ave 1174 max 1174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7617 ave 7617 max 7617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 149764 ave 149764 max 149764 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 299528 ave 299528 max 299528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 299528 Ave neighs/atom = 255.13458 Neighbor list builds = 0 Dangerous builds = 0 1174 -7931.60961650704 eV 2.45067578940062 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01