LAMMPS (24 Jan 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 = 3.52733 3.52733 3.52733 Created orthogonal box = (0 -67.4853 0) to (38.9606 67.4853 6.10951) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74829 5.16254 6.10951 Created 1465 atoms create_atoms CPU = 0.00238895 secs 1465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74829 5.16254 6.10951 Created 1465 atoms create_atoms CPU = 0.002141 secs 1465 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 8 27 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 10.1329 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 29 atoms, new total = 2901 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 8 27 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 13.3 | 13.3 | 13.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12018.43 0 -12018.43 2364.6467 89 0 -12112.809 0 -12112.809 -11852.745 Loop time of 5.81454 on 1 procs for 89 steps with 2901 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 = -12018.4302299 -12112.7978713 -12112.809006 Force two-norm initial, final = 63.2992 0.494034 Force max component initial, final = 12.6393 0.0828888 Final line search alpha, max atom move = 0.98163 0.0813661 Iterations, force evaluations = 89 158 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6147 | 5.6147 | 5.6147 | 0.0 | 96.56 Neigh | 0.15616 | 0.15616 | 0.15616 | 0.0 | 2.69 Comm | 0.027727 | 0.027727 | 0.027727 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01599 | | | 0.27 Nlocal: 2901 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19025 ave 19025 max 19025 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: 1.10319e+06 ave 1.10319e+06 max 1.10319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1103188 Ave neighs/atom = 380.279 Neighbor list builds = 4 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) 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) = 13.3 | 13.3 | 13.3 Mbytes Step Temp E_pair E_mol TotEng Press Volume 89 0 -12112.809 0 -12112.809 -11852.745 32127.123 92 0 -12112.978 0 -12112.978 -7500.3778 32050.182 Loop time of 0.183098 on 1 procs for 3 steps with 2901 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 = -12112.809006 -12112.9758509 -12112.9777561 Force two-norm initial, final = 162.446 1.04838 Force max component initial, final = 152.136 0.840395 Final line search alpha, max atom move = 6.45555e-05 5.42522e-05 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18012 | 0.18012 | 0.18012 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00081921 | 0.00081921 | 0.00081921 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002158 | | | 1.18 Nlocal: 2901 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19033 ave 19033 max 19033 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: 1.10324e+06 ave 1.10324e+06 max 1.10324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1103244 Ave neighs/atom = 380.298 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 = 10.1329 ghost atom cutoff = 10.1329 binsize = 5.06647, bins = 8 27 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.1329 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) = 12.81 | 12.81 | 12.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12112.978 0 -12112.978 -7500.3778 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2901 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: 2901 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19047 ave 19047 max 19047 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: 1.10362e+06 ave 1.10362e+06 max 1.10362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1103618 Ave neighs/atom = 380.427 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) = 12.81 | 12.81 | 12.81 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 -12112.978 -12112.978 38.879409 134.97062 6.107614 -7500.3778 -7500.3778 -41.923458 -22441.518 -17.691412 2.2533967 1119.1361 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2901 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 2901 ave 2901 max 2901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 19047 ave 19047 max 19047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 551809 ave 551809 max 551809 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.10362e+06 ave 1.10362e+06 max 1.10362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1103618 Ave neighs/atom = 380.427 Neighbor list builds = 0 Dangerous builds = 0 2901 -12112.9777560843 eV 2.25339665000285 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06