LAMMPS (19 Mar 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 = 3.51847 3.51847 3.51847 Created orthogonal box = (0 -62.1522 0) to (35.8815 62.1522 6.09418) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52024 5.57744 6.09418 Created 1249 atoms create_atoms CPU = 0.00137687 secs 1249 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52024 5.57744 6.09418 Created 1249 atoms create_atoms CPU = 0.00134206 secs 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 32 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2484 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10698.768 0 -10698.768 6707.3012 23 0 -10759.094 0 -10759.094 -4714.6259 Loop time of 0.453989 on 1 procs for 23 steps with 2484 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 = -10698.767539 -10759.0838818 -10759.0944586 Force two-norm initial, final = 87.533 0.370582 Force max component initial, final = 11.2457 0.0480294 Final line search alpha, max atom move = 0.988084 0.047457 Iterations, force evaluations = 23 38 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43432 | 0.43432 | 0.43432 | 0.0 | 95.67 Neigh | 0.014088 | 0.014088 | 0.014088 | 0.0 | 3.10 Comm | 0.0034852 | 0.0034852 | 0.0034852 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002098 | | | 0.46 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12437 ave 12437 max 12437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 493824 ave 493824 max 493824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 493824 Ave neighs/atom = 198.802 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 23 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -10759.094 0 -10759.094 -4714.6259 27181.44 25 0 -10759.195 0 -10759.195 -357.33667 27120.596 Loop time of 0.0403249 on 1 procs for 2 steps with 2484 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 = -10759.0944586 -10759.1876374 -10759.1946568 Force two-norm initial, final = 123.643 5.73999 Force max component initial, final = 102.709 5.32168 Final line search alpha, max atom move = 3.36474e-05 0.000179061 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.039261 | 0.039261 | 0.039261 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00028086 | 0.00028086 | 0.00028086 | 0.0 | 0.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007827 | | | 1.94 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12437 ave 12437 max 12437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 494022 ave 494022 max 494022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494022 Ave neighs/atom = 198.882 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 = 8 ghost atom cutoff = 8 binsize = 4, bins = 9 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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) = 7.07 | 7.07 | 7.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10759.195 0 -10759.195 -357.33667 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2484 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12437 ave 12437 max 12437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 494132 ave 494132 max 494132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494132 Ave neighs/atom = 198.926 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) = 7.07 | 7.07 | 7.07 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 -10759.195 -10759.195 35.851728 124.30434 6.085592 -357.33667 -357.33667 314.12251 -1261.5106 -124.62191 2.1836298 889.71643 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2484 atoms 209.7% 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 | | 9.537e-07 | | |100.00 Nlocal: 2484 ave 2484 max 2484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12437 ave 12437 max 12437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 247066 ave 247066 max 247066 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 494132 ave 494132 max 494132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 494132 Ave neighs/atom = 198.926 Neighbor list builds = 0 Dangerous builds = 0 2484 -10759.1946567766 eV 2.18362979389481 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00