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 = 3.1465590 3.1465590 3.1465590 Created orthogonal box = (0.0000000 -38.023163 0.0000000) to (46.564820 38.023163 7.7074639) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.4651198 4.6873993 5.1383093 Created 879 atoms create_atoms CPU = 0.001 seconds 879 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.4651198 4.6873993 5.1383093 Created 879 atoms create_atoms CPU = 0.001 seconds 879 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 24 3 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 15 atoms, new total = 1743 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 24 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.111 | 5.111 | 5.111 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11268.815 0 -11268.815 87950.501 40 0 -11786.164 0 -11786.164 -76.035601 Loop time of 1.61175 on 1 procs for 40 steps with 1743 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 = -11268.815067246 -11786.1537349664 -11786.1639256802 Force two-norm initial, final = 478.73923 0.68806759 Force max component initial, final = 88.243199 0.11006804 Final line search alpha, max atom move = 0.38167970 0.042010735 Iterations, force evaluations = 40 74 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6014 | 1.6014 | 1.6014 | 0.0 | 99.36 Neigh | 0.0048576 | 0.0048576 | 0.0048576 | 0.0 | 0.30 Comm | 0.0026498 | 0.0026498 | 0.0026498 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002853 | | | 0.18 Nlocal: 1743.00 ave 1743 max 1743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602.00 ave 5602 max 5602 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: 111644.0 ave 111644 max 111644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111644 Ave neighs/atom = 64.052783 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 : 40 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.115 | 5.115 | 5.115 Mbytes Step Temp E_pair E_mol TotEng Press Volume 40 0 -11786.164 0 -11786.164 -76.035601 27292.774 43 0 -11786.265 0 -11786.265 3992.1832 27250.39 Loop time of 0.117174 on 1 procs for 3 steps with 1743 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 = -11786.1639256801 -11786.2625778433 -11786.2645721861 Force two-norm initial, final = 127.57239 0.77346713 Force max component initial, final = 120.56926 0.11752457 Final line search alpha, max atom move = 5.0457812e-05 5.9300326e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11635 | 0.11635 | 0.11635 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001649 | 0.0001649 | 0.0001649 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006589 | | | 0.56 Nlocal: 1743.00 ave 1743 max 1743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602.00 ave 5602 max 5602 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: 111684.0 ave 111684 max 111684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111684 Ave neighs/atom = 64.075731 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 15 24 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 5.253 | 5.253 | 5.253 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11786.265 0 -11786.265 3992.1832 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1743 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: 1743.00 ave 1743 max 1743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602.00 ave 5602 max 5602 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: 111688.0 ave 111688 max 111688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111688 Ave neighs/atom = 64.078026 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) = 5.253 | 5.253 | 5.253 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 -11786.265 -11786.265 46.484499 76.046327 7.7087921 3992.1832 3992.1832 -3.6918995 11985.002 -4.7602494 2.4352315 1862.4382 Loop time of 2.80002e-06 on 1 procs for 0 steps with 1743 atoms 178.6% 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 | | 2.8e-06 | | |100.00 Nlocal: 1743.00 ave 1743 max 1743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5602.00 ave 5602 max 5602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55844.0 ave 55844 max 55844 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111688.0 ave 111688 max 111688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111688 Ave neighs/atom = 64.078026 Neighbor list builds = 0 Dangerous builds = 0 1743 -11786.2645721861 eV 2.43523148209026 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01