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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -42.161545 0.0000000) to (14.905079 42.161545 5.1123999) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.1373855 6.1996956 5.1123999 Created 274 atoms create_atoms CPU = 0.000 seconds 274 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.1373855 6.1996956 5.1123999 Created 274 atoms create_atoms CPU = 0.000 seconds 274 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 25 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 540 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1881.8113 0 -1881.8113 9155.7085 84 0 -1903.4302 0 -1903.4302 -5097.4999 Loop time of 3.81861 on 1 procs for 84 steps with 540 atoms 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1881.8112744727 -1903.42873060202 -1903.43016369592 Force two-norm initial, final = 30.684108 0.11734230 Force max component initial, final = 8.0697892 0.026041647 Final line search alpha, max atom move = 1.0000000 0.026041647 Iterations, force evaluations = 84 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8084 | 3.8084 | 3.8084 | 0.0 | 99.73 Neigh | 0.0035743 | 0.0035743 | 0.0035743 | 0.0 | 0.09 Comm | 0.0041794 | 0.0041794 | 0.0041794 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002452 | | | 0.06 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4012.00 ave 4012 max 4012 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: 71528.0 ave 71528 max 71528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71528 Ave neighs/atom = 132.45926 Neighbor list builds = 1 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 : 84 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press Volume 84 0 -1903.4302 0 -1903.4302 -5097.4999 6425.4806 86 0 -1903.4393 0 -1903.4393 -3093.3126 6416.264 Loop time of 0.133539 on 1 procs for 2 steps with 540 atoms 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1903.43016369592 -1903.43852663452 -1903.43927194482 Force two-norm initial, final = 14.388831 0.46029385 Force max component initial, final = 12.776269 0.34731071 Final line search alpha, max atom move = 0.00045123771 0.00015671969 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13315 | 0.13315 | 0.13315 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.7e-05 | 9.7e-05 | 9.7e-05 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002886 | | | 0.22 Nlocal: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4031.00 ave 4031 max 4031 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: 71416.0 ave 71416 max 71416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71416 Ave neighs/atom = 132.25185 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 5 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 4.654 | 4.654 | 4.654 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1903.4393 0 -1903.4393 -3093.3126 Loop time of 2e-06 on 1 procs for 0 steps with 540 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: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4031.00 ave 4031 max 4031 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: 71416.0 ave 71416 max 71416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71416 Ave neighs/atom = 132.25185 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) = 4.654 | 4.654 | 4.654 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 -1903.4393 -1903.4393 14.903515 84.32309 5.1056027 -3093.3126 -3093.3126 -69.946107 -9123.3815 -86.610093 2.3556559 361.62693 Loop time of 2e-06 on 1 procs for 0 steps with 540 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: 540.000 ave 540 max 540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4031.00 ave 4031 max 4031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35708.0 ave 35708 max 35708 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71416.0 ave 71416 max 71416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71416 Ave neighs/atom = 132.25185 Neighbor list builds = 0 Dangerous builds = 0 540 -1903.43927194482 eV 2.35565586927065 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04