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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -71.543613 0.0000000) to (43.809124 71.543613 8.8507796) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.0663613 5.1100000 5.9005197 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.0663613 5.1100000 5.9005197 Created 2358 atoms create_atoms CPU = 0.001 seconds 2358 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 = 13 41 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 60 atoms, new total = 4656 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 = 13 41 3 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) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16389.795 0 -16389.795 -1438.1315 62 0 -16434.498 0 -16434.498 -8440.776 Loop time of 7.82571 on 1 procs for 62 steps with 4656 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 = -16389.7950756102 -16434.4851633492 -16434.4983215612 Force two-norm initial, final = 44.205737 0.42304724 Force max component initial, final = 8.7675015 0.076895636 Final line search alpha, max atom move = 1.0000000 0.076895636 Iterations, force evaluations = 62 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8063 | 7.8063 | 7.8063 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0088893 | 0.0088893 | 0.0088893 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01057 | | | 0.14 Nlocal: 4656.00 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12611.0 ave 12611 max 12611 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: 615432.0 ave 615432 max 615432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 615432 Ave neighs/atom = 132.18041 Neighbor list builds = 0 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -16434.498 0 -16434.498 -8440.776 55481.343 66 0 -16435.16 0 -16435.16 -1571.5401 55207.109 Loop time of 0.37633 on 1 procs for 4 steps with 4656 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 = -16434.4983215612 -16435.1596342534 -16435.1604851624 Force two-norm initial, final = 376.76952 0.55853999 Force max component initial, final = 266.57798 0.11128001 Final line search alpha, max atom move = 0.00016079689 1.7893480e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3741 | 0.3741 | 0.3741 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0004353 | 0.0004353 | 0.0004353 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001791 | | | 0.48 Nlocal: 4656.00 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12742.0 ave 12742 max 12742 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: 617448.0 ave 617448 max 617448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617448 Ave neighs/atom = 132.61340 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 = 13 41 3 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) = 10.94 | 10.94 | 10.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16435.16 0 -16435.16 -1571.5401 Loop time of 2.10002e-06 on 1 procs for 0 steps with 4656 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 4656.00 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12762.0 ave 12762 max 12762 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: 617460.0 ave 617460 max 617460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617460 Ave neighs/atom = 132.61598 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) = 10.94 | 10.94 | 10.94 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 -16435.16 -16435.16 43.690713 143.08723 8.8309008 -1571.5401 -1571.5401 -2.3983375 -4708.9998 -3.2222259 2.2652293 1878.4445 Loop time of 2.40002e-06 on 1 procs for 0 steps with 4656 atoms 166.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 4656.00 ave 4656 max 4656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12762.0 ave 12762 max 12762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 308730.0 ave 308730 max 308730 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 617460.0 ave 617460 max 617460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 617460 Ave neighs/atom = 132.61598 Neighbor list builds = 0 Dangerous builds = 0 4656 -16435.1604851624 eV 2.26522932107916 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:08