LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.1768978 4.1768978 4.1768978 Created orthogonal box = (0.0000000 -75.188337 0.0000000) to (53.163230 75.188337 5.9070255) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.2196979 6.9614963 5.9070255 Created 1298 atoms create_atoms CPU = 0.002 seconds 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.2196979 6.9614963 5.9070255 Created 1298 atoms create_atoms CPU = 0.002 seconds 1298 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 46 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2560 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 46 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 5.313 | 5.313 | 5.313 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -18784.588 0 -18784.588 -6454.8539 1007 0 -18999.526 0 -18999.526 -36694.666 Loop time of 84.9356 on 1 procs for 1007 steps with 2560 atoms 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18784.5878725064 -18999.5087018538 -18999.5261140658 Force two-norm initial, final = 19.904866 0.49298966 Force max component initial, final = 4.4493992 0.096018610 Final line search alpha, max atom move = 0.30616770 0.029397797 Iterations, force evaluations = 1007 1734 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.429 | 84.429 | 84.429 | 0.0 | 99.40 Neigh | 0.2272 | 0.2272 | 0.2272 | 0.0 | 0.27 Comm | 0.15917 | 0.15917 | 0.15917 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1207 | | | 0.14 Nlocal: 2560.00 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8644.00 ave 8644 max 8644 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: 152408.0 ave 152408 max 152408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152408 Ave neighs/atom = 59.534375 Neighbor list builds = 41 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 1007 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.314 | 5.314 | 5.314 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1007 0 -18999.526 0 -18999.526 -36694.666 47223.773 1036 0 -19036.128 0 -19036.128 6929.4543 46099.867 Loop time of 1.21045 on 1 procs for 29 steps with 2560 atoms 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -18999.5261140658 -19036.1279024184 -19036.1279938121 Force two-norm initial, final = 2659.6724 4.5670435 Force max component initial, final = 2618.7737 3.2571278 Final line search alpha, max atom move = 0.0015961552 0.0051988816 Iterations, force evaluations = 29 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2019 | 1.2019 | 1.2019 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015797 | 0.0015797 | 0.0015797 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006937 | | | 0.57 Nlocal: 2560.00 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8640.00 ave 8640 max 8640 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: 152300.0 ave 152300 max 152300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152300 Ave neighs/atom = 59.492188 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 17 46 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.453 | 5.453 | 5.453 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -19036.128 0 -19036.128 6929.4543 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2560 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 2560.00 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930.00 ave 8930 max 8930 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: 158276.0 ave 158276 max 158276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158276 Ave neighs/atom = 61.826563 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.453 | 5.453 | 5.453 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 -19036.128 -19036.128 53.376745 150.37667 5.7433741 6929.4543 6929.4543 91.464138 20586.835 110.06361 2.6546194 6469.909 Loop time of 2.40002e-06 on 1 procs for 0 steps with 2560 atoms 208.3% 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 | | 2.4e-06 | | |100.00 Nlocal: 2560.00 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8930.00 ave 8930 max 8930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 79138.0 ave 79138 max 79138 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 158276.0 ave 158276 max 158276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 158276 Ave neighs/atom = 61.826563 Neighbor list builds = 0 Dangerous builds = 0 2560 -19036.1279938121 eV 2.65461936865408 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:26