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 = 3.5242205 3.5242205 3.5242205 Created orthogonal box = (0.0000000 -69.776005 0.0000000) to (42.728902 69.776005 8.6325419) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9414377 4.9840004 5.7550279 Created 2352 atoms using lattice units in orthogonal box = (0.0000000 -69.776005 0.0000000) to (42.728902 69.776005 8.6325419) create_atoms CPU = 0.009 seconds 2352 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9414377 4.9840004 5.7550279 Created 2358 atoms using lattice units in orthogonal box = (0.0000000 -69.776005 0.0000000) to (42.728902 69.776005 8.6325419) create_atoms CPU = 0.008 seconds 2358 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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 14 45 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 6.3171695 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 4686 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_977363131043_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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 14 45 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.3171695 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) = 10.56 | 10.56 | 10.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20641.622 0 -20641.622 1661.5029 109 0 -20838.405 0 -20838.405 1975.9633 Loop time of 7.96969 on 1 procs for 109 steps with 4686 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -20641.6217191018 -20838.3888168531 -20838.4046477526 Force two-norm initial, final = 98.051374 0.34235320 Force max component initial, final = 15.198165 0.029831460 Final line search alpha, max atom move = 0.77548940 0.023133981 Iterations, force evaluations = 109 173 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4028 | 7.4028 | 7.4028 | 0.0 | 92.89 Neigh | 0.42518 | 0.42518 | 0.42518 | 0.0 | 5.34 Comm | 0.055073 | 0.055073 | 0.055073 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.08667 | | | 1.09 Nlocal: 4686.00 ave 4686 max 4686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11680.0 ave 11680 max 11680 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: 402396.0 ave 402396 max 402396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402396 Ave neighs/atom = 85.871959 Neighbor list builds = 6 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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 14 45 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.3171695 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 109 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step Temp E_pair E_mol TotEng Press Volume 109 0 -20838.405 0 -20838.405 1975.9633 51475.021 112 0 -20838.653 0 -20838.653 193.98021 51523.761 Loop time of 0.208844 on 1 procs for 3 steps with 4686 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 = -20838.4046477526 -20838.6366392656 -20838.652696818 Force two-norm initial, final = 193.30921 11.575164 Force max component initial, final = 192.70323 9.0932566 Final line search alpha, max atom move = 3.2335546e-05 0.00029403541 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20157 | 0.20157 | 0.20157 | 0.0 | 96.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0013195 | 0.0013195 | 0.0013195 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005956 | | | 2.85 Nlocal: 4686.00 ave 4686 max 4686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11643.0 ave 11643 max 11643 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: 402192.0 ave 402192 max 402192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402192 Ave neighs/atom = 85.828425 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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 14 45 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.3171695 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) = 10.07 | 10.07 | 10.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -20838.653 0 -20838.653 193.98021 Loop time of 6.656e-06 on 1 procs for 0 steps with 4686 atoms 210.3% 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 | | 6.656e-06 | | |100.00 Nlocal: 4686.00 ave 4686 max 4686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11662.0 ave 11662 max 11662 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: 402120.0 ave 402120 max 402120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402120 Ave neighs/atom = 85.813060 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 = 6.3171695 ghost atom cutoff = 6.3171695 binsize = 3.1585848, bins = 14 45 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.3171695 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) = 10.07 | 10.07 | 10.07 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 -20838.653 -20838.653 42.692528 139.90898 8.6260126 193.98021 193.98021 100.59958 198.79212 282.54892 2.1479624 1528.0803 Loop time of 7.617e-06 on 1 procs for 0 steps with 4686 atoms 236.3% 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 | | 7.617e-06 | | |100.00 Nlocal: 4686.00 ave 4686 max 4686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11662.0 ave 11662 max 11662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201060.0 ave 201060 max 201060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402120.0 ave 402120 max 402120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402120 Ave neighs/atom = 85.813060 Neighbor list builds = 0 Dangerous builds = 0 4686 -20838.652696818 eV 2.14796236909369 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:09