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 = 2.8638485 2.8638485 2.8638485 Created orthogonal box = (0.0000000 -31.371889 0.0000000) to (6.4037600 31.371889 7.0149676) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.8422560 4.1829185 4.6766450 Created 120 atoms using lattice units in orthogonal box = (0.0000000 -31.371889 0.0000000) to (6.4037600 31.371889 7.0149676) create_atoms CPU = 0.001 seconds 120 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.8422560 4.1829185 4.6766450 Created 122 atoms using lattice units in orthogonal box = (0.0000000 -31.371889 0.0000000) to (6.4037600 31.371889 7.0149676) create_atoms CPU = 0.000 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 2 11 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 11.97749 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_147603128437_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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 2 11 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -948.18193 0 -948.18193 30378.214 66 0 -987.6856 0 -987.6856 -5457.1347 Loop time of 0.849695 on 1 procs for 66 steps with 238 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -948.181932867791 -987.684704273989 -987.685600359855 Force two-norm initial, final = 81.807203 0.11501802 Force max component initial, final = 27.863616 0.015317072 Final line search alpha, max atom move = 1.0000000 0.015317072 Iterations, force evaluations = 66 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83253 | 0.83253 | 0.83253 | 0.0 | 97.98 Neigh | 0.0073596 | 0.0073596 | 0.0073596 | 0.0 | 0.87 Comm | 0.0068807 | 0.0068807 | 0.0068807 | 0.0 | 0.81 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002929 | | | 0.34 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6439.00 ave 6439 max 6439 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: 143368.0 ave 143368 max 143368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143368 Ave neighs/atom = 602.38655 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 2 11 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.971 | 4.971 | 4.971 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -987.6856 0 -987.6856 -5457.1347 2818.5865 77 0 -987.94088 0 -987.94088 -0.091519102 2809.0834 Loop time of 0.10325 on 1 procs for 11 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 = -987.685600359853 -987.940740734294 -987.940875508643 Force two-norm initial, final = 44.737341 0.75705413 Force max component initial, final = 39.706968 0.41555280 Final line search alpha, max atom move = 0.0026012068 0.0010809388 Iterations, force evaluations = 11 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.099475 | 0.099475 | 0.099475 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00073596 | 0.00073596 | 0.00073596 | 0.0 | 0.71 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003039 | | | 2.94 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6626.00 ave 6626 max 6626 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: 143080.0 ave 143080 max 143080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143080 Ave neighs/atom = 601.17647 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 2 11 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.110 | 5.110 | 5.110 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -987.94088 0 -987.94088 -0.091519102 Loop time of 1.963e-06 on 1 procs for 0 steps with 238 atoms 152.8% 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 | | 1.963e-06 | | |100.00 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6770.00 ave 6770 max 6770 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: 143056.0 ave 143056 max 143056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143056 Ave neighs/atom = 601.07563 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 = 11.97749 ghost atom cutoff = 11.97749 binsize = 5.988745, bins = 2 11 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.97749 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) = 5.110 | 5.110 | 5.110 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 -987.94088 -987.94088 6.3837964 63.24744 6.9573307 -0.091519102 -0.091519102 203.45603 31.334927 -235.06552 2.3405854 324.00235 Loop time of 2.159e-06 on 1 procs for 0 steps with 238 atoms 231.6% 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 | | 2.159e-06 | | |100.00 Nlocal: 238.000 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6770.00 ave 6770 max 6770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71528.0 ave 71528 max 71528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143056.0 ave 143056 max 143056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143056 Ave neighs/atom = 601.07563 Neighbor list builds = 0 Dangerous builds = 0 238 -987.940875508643 eV 2.34058542247833 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01