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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -58.2639 0) to (29.1301 58.2639 3.61315) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.92971 4.92971 3.61315 Created 521 atoms create_atoms CPU = 0.000467062 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.92971 4.92971 3.61315 Created 521 atoms create_atoms CPU = 0.000339985 secs 521 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 23 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1036 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.264 | 6.264 | 6.264 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3561.6257 0 -3561.6257 9759.7549 27 0 -3600.4077 0 -3600.4077 -509.87815 Loop time of 0.4945 on 1 procs for 27 steps with 1036 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 = -3561.62565667 -3600.40453918 -3600.40772399 Force two-norm initial, final = 42.7929 0.235177 Force max component initial, final = 12.1711 0.0393615 Final line search alpha, max atom move = 1 0.0393615 Iterations, force evaluations = 27 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47972 | 0.47972 | 0.47972 | 0.0 | 97.01 Neigh | 0.0094368 | 0.0094368 | 0.0094368 | 0.0 | 1.91 Comm | 0.0037816 | 0.0037816 | 0.0037816 | 0.0 | 0.76 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001565 | | | 0.32 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12559 ave 12559 max 12559 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: 395440 ave 395440 max 395440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395440 Ave neighs/atom = 381.699 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 : 27 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.264 | 6.264 | 6.264 Mbytes Step Temp E_pair E_mol TotEng Press Volume 27 0 -3600.4077 0 -3600.4077 -509.87815 12264.718 31 0 -3600.4516 0 -3600.4516 -984.00081 12268.489 Loop time of 0.0999141 on 1 procs for 4 steps with 1036 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 = -3600.40772399 -3600.45122815 -3600.45160428 Force two-norm initial, final = 23.9306 0.332659 Force max component initial, final = 19.1995 0.137633 Final line search alpha, max atom move = 0.000234705 3.23033e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.097171 | 0.097171 | 0.097171 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067449 | 0.00067449 | 0.00067449 | 0.0 | 0.68 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002069 | | | 2.07 Nlocal: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12579 ave 12579 max 12579 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: 395648 ave 395648 max 395648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395648 Ave neighs/atom = 381.9 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 6.402 | 6.402 | 6.402 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3600.4516 0 -3600.4516 -984.00081 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1036 atoms 209.7% 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12598 ave 12598 max 12598 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: 395614 ave 395614 max 395614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395614 Ave neighs/atom = 381.867 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) = 6.402 | 6.402 | 6.402 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 -3600.4516 -3600.4516 29.057406 116.52775 3.6233048 -984.00081 -984.00081 17.929052 -2968.4606 -1.4709018 2.270981 333.56615 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1036 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: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12598 ave 12598 max 12598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 197807 ave 197807 max 197807 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 395614 ave 395614 max 395614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 395614 Ave neighs/atom = 381.867 Neighbor list builds = 0 Dangerous builds = 0 1036 -3600.45160428082 eV 2.27098096551208 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00