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 = 2.8826503 2.8826503 2.8826503 Created orthogonal box = (0.0000000 -31.577851 0.0000000) to (6.4458019 31.577851 7.0610222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8674812 4.2103802 4.7073482 Created 120 atoms using lattice units in orthogonal box = (0.0000000 -31.577851 0.0000000) to (6.4458019 31.577851 7.0610222) create_atoms CPU = 0.002 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8674812 4.2103802 4.7073482 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -31.577851 0.0000000) to (6.4458019 31.577851 7.0610222) create_atoms CPU = 0.001 seconds 122 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 15 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 238 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_331285495617_004#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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.499 | 4.499 | 4.499 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -879.12777 0 -879.12777 30142.88 67 0 -917.30886 0 -917.30886 -3010.7555 Loop time of 0.838053 on 1 procs for 67 steps with 238 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 = -879.127770924633 -917.308199712466 -917.308859384041 Force two-norm initial, final = 79.465839 0.10136257 Force max component initial, final = 27.078750 0.010842429 Final line search alpha, max atom move = 1.0000000 0.010842429 Iterations, force evaluations = 67 123 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81449 | 0.81449 | 0.81449 | 0.0 | 97.19 Neigh | 0.0076162 | 0.0076162 | 0.0076162 | 0.0 | 0.91 Comm | 0.0098171 | 0.0098171 | 0.0098171 | 0.0 | 1.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006134 | | | 0.73 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3504.00 ave 3504 max 3504 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: 57268.0 ave 57268 max 57268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57268 Ave neighs/atom = 240.62185 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 15 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 67 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.500 | 4.500 | 4.500 Mbytes Step Temp E_pair E_mol TotEng Press Volume 67 0 -917.30886 0 -917.30886 -3010.7555 2874.4655 77 0 -917.54869 0 -917.54869 -78.763245 2869.1784 Loop time of 0.0826751 on 1 procs for 10 steps with 238 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 = -917.308859384041 -917.548017398911 -917.54868943162 Force two-norm initial, final = 42.238318 0.57107142 Force max component initial, final = 35.025302 0.24278119 Final line search alpha, max atom move = 0.00081041921 0.00019675454 Iterations, force evaluations = 10 11 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079088 | 0.079088 | 0.079088 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00089358 | 0.00089358 | 0.00089358 | 0.0 | 1.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002694 | | | 3.26 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3610.00 ave 3610 max 3610 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: 56732.0 ave 56732 max 56732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56732 Ave neighs/atom = 238.36975 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.638 | 4.638 | 4.638 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -917.54869 0 -917.54869 -78.763245 Loop time of 6.315e-06 on 1 procs for 0 steps with 238 atoms 142.5% 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 | | 6.315e-06 | | |100.00 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644.00 ave 3644 max 3644 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: 56944.0 ave 56944 max 56944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56944 Ave neighs/atom = 239.26050 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.329525, bins = 2 15 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.638 | 4.638 | 4.638 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 -917.54869 -917.54869 6.4288823 63.693388 7.0069292 -78.763245 -78.763245 -5.3714544 -96.385539 -134.53274 2.3601323 327.46796 Loop time of 7.117e-06 on 1 procs for 0 steps with 238 atoms 238.9% 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 | | 7.117e-06 | | |100.00 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3644.00 ave 3644 max 3644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 28472.0 ave 28472 max 28472 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56944.0 ave 56944 max 56944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56944 Ave neighs/atom = 239.26050 Neighbor list builds = 0 Dangerous builds = 0 238 -917.54868943162 eV 2.36013229478456 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01