LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.61473 3.61473 3.61473 Created orthogonal box = (0 -56.9284 0) to (34.8592 56.9284 8.85424) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62245 5.50885 5.90283 Created 1494 atoms create_atoms CPU = 0.00069809 secs 1494 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62245 5.50885 5.90283 Created 1494 atoms create_atoms CPU = 0.000577927 secs 1494 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 27 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2952 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 27 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 7.433 | 7.433 | 7.433 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10333.37 0 -10333.37 2891.6022 23 0 -10378.114 0 -10378.114 -6935.3628 Loop time of 0.543606 on 1 procs for 23 steps with 2952 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10333.3697732 -10378.1068699 -10378.1137463 Force two-norm initial, final = 45.8614 0.241598 Force max component initial, final = 6.52965 0.0154963 Final line search alpha, max atom move = 1 0.0154963 Iterations, force evaluations = 23 40 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53785 | 0.53785 | 0.53785 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029361 | 0.0029361 | 0.0029361 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002825 | | | 0.52 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11818 ave 11818 max 11818 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: 657528 ave 657528 max 657528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 657528 Ave neighs/atom = 222.74 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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) = 7.434 | 7.434 | 7.434 Mbytes Step Temp E_pair E_mol TotEng Press Volume 23 0 -10378.114 0 -10378.114 -6935.3628 35142.078 26 0 -10378.338 0 -10378.338 -2192.6484 35021.412 Loop time of 0.073149 on 1 procs for 3 steps with 2952 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10378.1137463 -10378.3315353 -10378.3378589 Force two-norm initial, final = 161.589 8.59503 Force max component initial, final = 136.337 8.03538 Final line search alpha, max atom move = 5.5207e-05 0.000443609 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.071504 | 0.071504 | 0.071504 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00034094 | 0.00034094 | 0.00034094 | 0.0 | 0.47 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001304 | | | 1.78 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11899 ave 11899 max 11899 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: 660204 ave 660204 max 660204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660204 Ave neighs/atom = 223.646 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 9 27 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 7.572 | 7.572 | 7.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10378.338 0 -10378.338 -2192.6484 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11917 ave 11917 max 11917 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: 660444 ave 660444 max 660444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660444 Ave neighs/atom = 223.728 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) = 7.572 | 7.572 | 7.572 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 -10378.338 -10378.338 34.827353 113.85682 8.8318998 -2192.6484 -2192.6484 367.27074 -7083.9754 138.75932 2.3389617 895.40696 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2952 atoms 0.0% 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 | | 9.537e-07 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11917 ave 11917 max 11917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 330222 ave 330222 max 330222 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 660444 ave 660444 max 660444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660444 Ave neighs/atom = 223.728 Neighbor list builds = 0 Dangerous builds = 0 2952 -10378.3378588898 eV 2.338961685168 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00