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 = 3.6150127 3.6150127 3.6150127 Created orthogonal box = (0.0000000 -63.857470 0.0000000) to (36.866040 63.857470 6.2613856) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6716985 5.7304742 6.2613856 Created 1249 atoms create_atoms CPU = 0.001 seconds 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6716985 5.7304742 6.2613856 Created 1249 atoms create_atoms CPU = 0.001 seconds 1249 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 = 11 37 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 2476 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 = 11 37 2 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) = 6.113 | 6.113 | 6.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8651.8432 0 -8651.8432 5668.6389 89 0 -8727.0895 0 -8727.0895 -5596.9985 Loop time of 14.1721 on 1 procs for 89 steps with 2476 atoms 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8651.84315835167 -8727.08073662043 -8727.08945043594 Force two-norm initial, final = 60.128095 0.33783471 Force max component initial, final = 13.579439 0.044624619 Final line search alpha, max atom move = 1.0000000 0.044624619 Iterations, force evaluations = 89 157 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.134 | 14.134 | 14.134 | 0.0 | 99.73 Neigh | 0.01886 | 0.01886 | 0.01886 | 0.0 | 0.13 Comm | 0.010528 | 0.010528 | 0.010528 | 0.0 | 0.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008876 | | | 0.06 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10113.0 ave 10113 max 10113 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: 327408.0 ave 327408 max 327408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327408 Ave neighs/atom = 132.23263 Neighbor list builds = 2 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 : 89 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.113 | 6.113 | 6.113 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -8727.0895 0 -8727.0895 -5596.9985 29480.758 93 0 -8727.2877 0 -8727.2877 -2018.8946 29404.759 Loop time of 0.396565 on 1 procs for 4 steps with 2476 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8727.08945043594 -8727.28435091579 -8727.28774529085 Force two-norm initial, final = 129.67657 6.6352749 Force max component initial, final = 126.04105 6.4003566 Final line search alpha, max atom move = 6.6744126e-05 0.00042718620 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39496 | 0.39496 | 0.39496 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003393 | 0.0003393 | 0.0003393 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00127 | | | 0.32 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10117.0 ave 10117 max 10117 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: 327342.0 ave 327342 max 327342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327342 Ave neighs/atom = 132.20598 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 = 11 37 2 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) = 6.251 | 6.251 | 6.251 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8727.2877 0 -8727.2877 -2018.8946 Loop time of 1.9e-06 on 1 procs for 0 steps with 2476 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10139.0 ave 10139 max 10139 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: 327434.0 ave 327434 max 327434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327434 Ave neighs/atom = 132.24313 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) = 6.251 | 6.251 | 6.251 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 -8727.2877 -8727.2877 36.751368 127.71494 6.2647309 -2018.8946 -2018.8946 -347.65134 -5616.1511 -92.881308 2.3084921 1085.1792 Loop time of 2.5e-06 on 1 procs for 0 steps with 2476 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2476.00 ave 2476 max 2476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10139.0 ave 10139 max 10139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 163717.0 ave 163717 max 163717 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 327434.0 ave 327434 max 327434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 327434 Ave neighs/atom = 132.24313 Neighbor list builds = 0 Dangerous builds = 0 2476 -8727.28774529085 eV 2.30849210372945 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:15