LAMMPS (24 Jan 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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -52.1339 0) to (42.5643 52.1339 8.62868) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.24765 4.9988 5.75245 Created 1758 atoms create_atoms CPU = 0.00132394 secs 1758 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.24765 4.9988 5.75245 Created 1758 atoms create_atoms CPU = 0.00114298 secs 1758 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 8 18 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 44 atoms, new total = 3472 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 8 18 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 17.37 | 17.37 | 17.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14501.926 0 -14501.926 5263.7045 50 0 -14628.084 0 -14628.084 -8709.6 Loop time of 9.35862 on 1 procs for 50 steps with 3472 atoms 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14501.9255803 -14628.0699553 -14628.0844951 Force two-norm initial, final = 82.0232 0.563473 Force max component initial, final = 11.2303 0.045298 Final line search alpha, max atom move = 1 0.045298 Iterations, force evaluations = 50 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.186 | 9.186 | 9.186 | 0.0 | 98.16 Neigh | 0.089408 | 0.089408 | 0.089408 | 0.0 | 0.96 Comm | 0.046764 | 0.046764 | 0.046764 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03646 | | | 0.39 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21255 ave 21255 max 21255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.15333e+06 ave 2.15333e+06 max 2.15333e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2153326 Ave neighs/atom = 620.198 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.37 | 17.37 | 17.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -14628.084 0 -14628.084 -8709.6 38294.743 53 0 -14628.349 0 -14628.349 -2882.9122 38172.567 Loop time of 0.62039 on 1 procs for 3 steps with 3472 atoms 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14628.0844951 -14628.347822 -14628.3493256 Force two-norm initial, final = 232.307 0.635057 Force max component initial, final = 170.949 0.0635683 Final line search alpha, max atom move = 0.00010593 6.7338e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61641 | 0.61641 | 0.61641 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010481 | 0.0010481 | 0.0010481 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002932 | | | 0.47 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21223 ave 21223 max 21223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.15772e+06 ave 2.15772e+06 max 2.15772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2157716 Ave neighs/atom = 621.462 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 8 18 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 16.88 | 16.88 | 16.88 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14628.349 0 -14628.349 -2882.9122 Loop time of 1.90735e-06 on 1 procs for 0 steps with 3472 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21234 ave 21234 max 21234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.15872e+06 ave 2.15872e+06 max 2.15872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2158716 Ave neighs/atom = 621.75 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) = 16.88 | 16.88 | 16.88 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 -14628.349 -14628.349 42.483057 104.26774 8.6175863 -2882.9122 -2882.9122 -1.8899096 -8644.182 -2.6646569 2.2105368 1435.1544 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3472 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 3472 ave 3472 max 3472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21234 ave 21234 max 21234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 1.07936e+06 ave 1.07936e+06 max 1.07936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.15872e+06 ave 2.15872e+06 max 2.15872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2158716 Ave neighs/atom = 621.75 Neighbor list builds = 0 Dangerous builds = 0 3472 -14628.3493255568 eV 2.21053681507259 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:11