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 = 2.8510002 2.8510002 2.8510002 Created orthogonal box = (0.0000000 -29.077462 0.0000000) to (14.537305 29.077462 2.8510002) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.3547628 3.3547628 2.8510002 Created 106 atoms create_atoms CPU = 0.000 seconds 106 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.3547628 3.3547628 2.8510002 Created 106 atoms create_atoms CPU = 0.000 seconds 106 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 ghost atom cutoff = 6 binsize = 3, bins = 5 20 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 204 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 ghost atom cutoff = 6 binsize = 3, bins = 5 20 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.396 | 4.396 | 4.396 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -862.19816 0 -862.19816 -4952.3353 56 0 -869.90709 0 -869.90709 -22719.545 Loop time of 0.711836 on 1 procs for 56 steps with 204 atoms 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -862.198164726767 -869.906583469039 -869.907092649728 Force two-norm initial, final = 10.708511 0.053775362 Force max component initial, final = 2.3277861 0.0082030579 Final line search alpha, max atom move = 1.0000000 0.0082030579 Iterations, force evaluations = 56 103 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70843 | 0.70843 | 0.70843 | 0.0 | 99.52 Neigh | 0.0005451 | 0.0005451 | 0.0005451 | 0.0 | 0.08 Comm | 0.0018924 | 0.0018924 | 0.0018924 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009644 | | | 0.14 Nlocal: 204.000 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061.00 ave 2061 max 2061 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: 13132.0 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13132 Ave neighs/atom = 64.372549 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 : 56 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.397 | 4.397 | 4.397 Mbytes Step Temp E_pair E_mol TotEng Press Volume 56 0 -869.90709 0 -869.90709 -22719.545 2410.2808 68 0 -870.17081 0 -870.17081 -1443.549 2378.2683 Loop time of 0.0529914 on 1 procs for 12 steps with 204 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 = -869.907092649728 -870.170372712143 -870.170813112763 Force two-norm initial, final = 49.879368 0.81401143 Force max component initial, final = 41.548786 0.68364320 Final line search alpha, max atom move = 0.00089358084 0.00061089046 Iterations, force evaluations = 12 13 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.052235 | 0.052235 | 0.052235 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001707 | 0.0001707 | 0.0001707 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005852 | | | 1.10 Nlocal: 204.000 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061.00 ave 2061 max 2061 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: 13068.0 ave 13068 max 13068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13068 Ave neighs/atom = 64.058824 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 ghost atom cutoff = 6 binsize = 3, bins = 5 20 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 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) = 4.534 | 4.534 | 4.534 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -870.17081 0 -870.17081 -1443.549 Loop time of 2e-06 on 1 procs for 0 steps with 204 atoms 100.0% 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: 204.000 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061.00 ave 2061 max 2061 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: 13096.0 ave 13096 max 13096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13096 Ave neighs/atom = 64.196078 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) = 4.534 | 4.534 | 4.534 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 -870.17081 -870.17081 14.509883 58.154924 2.8184508 -1443.549 -1443.549 459.68358 -5048.29 257.95941 2.3339525 144.30822 Loop time of 2.1e-06 on 1 procs for 0 steps with 204 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: 204.000 ave 204 max 204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2061.00 ave 2061 max 2061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6548.00 ave 6548 max 6548 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13096.0 ave 13096 max 13096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13096 Ave neighs/atom = 64.196078 Neighbor list builds = 0 Dangerous builds = 0 204 -870.170813112763 eV 2.33395254691355 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00