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 = 3.6390851 3.6390851 3.6390851 Created orthogonal box = (0.0000000 -37.111532 0.0000000) to (32.139529 37.111532 6.3030803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7686335 5.7094664 6.3030803 Created 619 atoms using lattice units in orthogonal box = (0.0000000 -37.111532 0.0000000) to (32.139529 37.111532 6.3030803) create_atoms CPU = 0.001 seconds 619 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7686335 5.7094664 6.3030803 Created 628 atoms using lattice units in orthogonal box = (0.0000000 -37.111532 0.0000000) to (32.139529 37.111532 6.3030803) create_atoms CPU = 0.001 seconds 628 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, 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, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 1247 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_120596890176_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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.273 | 6.273 | 6.273 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3648.3498 0 -3648.3498 110362.08 101 0 -4068.2482 0 -4068.2482 8649.8369 Loop time of 3.44843 on 1 procs for 101 steps with 1247 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 = -3648.34984226873 -4068.24466873693 -4068.24818285926 Force two-norm initial, final = 742.73876 0.14686103 Force max component initial, final = 169.86354 0.021772402 Final line search alpha, max atom move = 0.95909911 0.020881891 Iterations, force evaluations = 101 165 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3172 | 3.3172 | 3.3172 | 0.0 | 96.19 Neigh | 0.10176 | 0.10176 | 0.10176 | 0.0 | 2.95 Comm | 0.016369 | 0.016369 | 0.016369 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01311 | | | 0.38 Nlocal: 1247.00 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8768.00 ave 8768 max 8768 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: 394802.0 ave 394802 max 394802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394802 Ave neighs/atom = 316.60144 Neighbor list builds = 5 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 101 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.273 | 6.273 | 6.273 Mbytes Step Temp E_pair E_mol TotEng Press Volume 101 0 -4068.2482 0 -4068.2482 8649.8369 15035.962 105 0 -4068.5143 0 -4068.5143 7.5381518 15126.442 Loop time of 0.14148 on 1 procs for 4 steps with 1247 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 = -4068.24818285928 -4068.51030272183 -4068.5143151011 Force two-norm initial, final = 142.74454 1.5245986 Force max component initial, final = 100.23169 1.1087563 Final line search alpha, max atom move = 0.00012561551 0.00013927698 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13901 | 0.13901 | 0.13901 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004659 | 0.0004659 | 0.0004659 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002001 | | | 1.41 Nlocal: 1247.00 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8758.00 ave 8758 max 8758 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: 394772.0 ave 394772 max 394772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394772 Ave neighs/atom = 316.57739 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.411 | 6.411 | 6.411 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4068.5143 0 -4068.5143 7.5381518 Loop time of 2.04e-06 on 1 procs for 0 steps with 1247 atoms 196.1% 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 | | 2.04e-06 | | |100.00 Nlocal: 1247.00 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8750.00 ave 8750 max 8750 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: 394256.0 ave 394256 max 394256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394256 Ave neighs/atom = 316.16359 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 6.411 | 6.411 | 6.411 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 -4068.5143 -4068.5143 32.192612 74.475065 6.3091329 7.5381518 7.5381518 -117.63224 40.134187 100.11251 2.1988877 913.23277 Loop time of 2.459e-06 on 1 procs for 0 steps with 1247 atoms 284.7% 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 | | 2.459e-06 | | |100.00 Nlocal: 1247.00 ave 1247 max 1247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8750.00 ave 8750 max 8750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197128.0 ave 197128 max 197128 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 394256.0 ave 394256 max 394256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 394256 Ave neighs/atom = 316.16359 Neighbor list builds = 0 Dangerous builds = 0 1247 -4068.5143151011 eV 2.19888774870007 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04