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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -31.465590 0.0000000) to (15.732795 31.465590 3.1465590) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4051825 4.4051825 3.1465590 Created 100 atoms using lattice units in orthogonal box = (0.0000000 -31.465590 0.0000000) to (15.732795 31.465590 3.1465590) create_atoms CPU = 0.001 seconds 100 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4051825 4.4051825 3.1465590 Created 101 atoms using lattice units in orthogonal box = (0.0000000 -31.465590 0.0000000) to (15.732795 31.465590 3.1465590) create_atoms CPU = 0.001 seconds 101 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 19 1 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 201 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_486450342170_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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1119.2402 0 -1119.2402 284398.15 48 0 -1359.0305 0 -1359.0305 23269.789 Loop time of 1.50079 on 1 procs for 48 steps with 201 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 = -1119.24017125625 -1359.0294141116 -1359.03048785025 Force two-norm initial, final = 381.59673 0.20322000 Force max component initial, final = 172.62587 0.067489416 Final line search alpha, max atom move = 1.0000000 0.067489416 Iterations, force evaluations = 48 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4914 | 1.4914 | 1.4914 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0056475 | 0.0056475 | 0.0056475 | 0.0 | 0.38 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003788 | | | 0.25 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2298.00 ave 2298 max 2298 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: 13396.0 ave 13396 max 13396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13396 Ave neighs/atom = 66.646766 Neighbor list builds = 0 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 48 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 48 0 -1359.0305 0 -1359.0305 23269.789 3115.3556 61 0 -1359.5362 0 -1359.5362 -4.7992538 3142.503 Loop time of 0.243452 on 1 procs for 13 steps with 201 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1359.03048785025 -1359.53589469625 -1359.53622734041 Force two-norm initial, final = 95.847275 0.33788641 Force max component initial, final = 89.889957 0.085602108 Final line search alpha, max atom move = 0.00079882794 6.8381356e-05 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.24024 | 0.24024 | 0.24024 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00072833 | 0.00072833 | 0.00072833 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002484 | | | 1.02 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2260.00 ave 2260 max 2260 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: 14168.0 ave 14168 max 14168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14168 Ave neighs/atom = 70.487562 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.535 | 4.535 | 4.535 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1359.5362 0 -1359.5362 -4.7992538 Loop time of 6.104e-06 on 1 procs for 0 steps with 201 atoms 180.2% 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 | | 6.104e-06 | | |100.00 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2260.00 ave 2260 max 2260 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: 13698.0 ave 13698 max 13698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13698 Ave neighs/atom = 68.149254 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 5 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.535 | 4.535 | 4.535 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 -1359.5362 -1359.5362 15.708489 63.705041 3.1402736 -4.7992538 -4.7992538 14.192981 -32.499411 3.9086678 2.5033767 141.74294 Loop time of 6.816e-06 on 1 procs for 0 steps with 201 atoms 205.4% 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 | | 6.816e-06 | | |100.00 Nlocal: 201.000 ave 201 max 201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2260.00 ave 2260 max 2260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6849.00 ave 6849 max 6849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13698.0 ave 13698 max 13698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13698 Ave neighs/atom = 68.149254 Neighbor list builds = 0 Dangerous builds = 0 201 -1359.53622734041 eV 2.5033767245333 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02