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 = 3.5673230 3.5673230 3.5673230 Created orthogonal box = (0.0000000 -56.181826 0.0000000) to (34.402017 56.181826 8.7381211) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.5487124 5.4366057 5.8254141 Created 1491 atoms create_atoms CPU = 0.002 seconds 1491 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.5487124 5.4366057 5.8254141 Created 1491 atoms create_atoms CPU = 0.001 seconds 1491 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 41 4 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 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 42 atoms, new total = 2940 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 41 4 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.189 | 5.189 | 5.189 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12311.972 0 -12311.972 -3125.2964 103 0 -12410.426 0 -12410.426 27673.638 Loop time of 7.32209 on 1 procs for 103 steps with 2940 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12311.9719480915 -12410.4160258428 -12410.4261974146 Force two-norm initial, final = 53.698628 0.36365509 Force max component initial, final = 7.9645706 0.058150689 Final line search alpha, max atom move = 0.92798011 0.053962683 Iterations, force evaluations = 103 191 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2941 | 7.2941 | 7.2941 | 0.0 | 99.62 Neigh | 0.006751 | 0.006751 | 0.006751 | 0.0 | 0.09 Comm | 0.0090534 | 0.0090534 | 0.0090534 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01223 | | | 0.17 Nlocal: 2940.00 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6747.00 ave 6747 max 6747 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: 166200.0 ave 166200 max 166200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166200 Ave neighs/atom = 56.530612 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 : 103 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.189 | 5.189 | 5.189 Mbytes Step Temp E_pair E_mol TotEng Press Volume 103 0 -12410.426 0 -12410.426 27673.638 33777.524 111 0 -12413.46 0 -12413.46 1375.9668 34057.681 Loop time of 0.345455 on 1 procs for 8 steps with 2940 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 = -12410.4261974146 -12413.4501298013 -12413.4604083451 Force two-norm initial, final = 909.76804 6.3082962 Force max component initial, final = 773.66580 4.1159483 Final line search alpha, max atom move = 4.6841126e-05 0.00019279565 Iterations, force evaluations = 8 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3431 | 0.3431 | 0.3431 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000393 | 0.000393 | 0.000393 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001962 | | | 0.57 Nlocal: 2940.00 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6754.00 ave 6754 max 6754 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: 172022.0 ave 172022 max 172022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172022 Ave neighs/atom = 58.510884 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 = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 41 4 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 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) = 5.327 | 5.327 | 5.327 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12413.46 0 -12413.46 1375.9668 Loop time of 2.30002e-06 on 1 procs for 0 steps with 2940 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2940.00 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6735.00 ave 6735 max 6735 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: 167542.0 ave 167542 max 167542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167542 Ave neighs/atom = 56.987075 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) = 5.327 | 5.327 | 5.327 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 -12413.46 -12413.46 34.429908 112.36365 8.8034594 1375.9668 1375.9668 193.78366 3743.337 190.7797 2.3650551 1696.1261 Loop time of 2.2999e-06 on 1 procs for 0 steps with 2940 atoms 260.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2940.00 ave 2940 max 2940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6735.00 ave 6735 max 6735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 83771.0 ave 83771 max 83771 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 167542.0 ave 167542 max 167542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 167542 Ave neighs/atom = 56.987075 Neighbor list builds = 0 Dangerous builds = 0 2940 -12413.4604083451 eV 2.36505513425736 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07