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 = 2.85526 2.85526 2.85526 Created orthogonal box = (0 -34.7386 0) to (17.3679 34.7386 2.85526) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.28581 3.28581 2.85526 Created 149 atoms create_atoms CPU = 0.000128984 secs 149 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.28581 3.28581 2.85526 Created 149 atoms create_atoms CPU = 2.88486e-05 secs 149 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 = 5 18 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 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 294 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 ghost atom cutoff = 8 binsize = 4, bins = 5 18 1 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) = 4.448 | 4.448 | 4.448 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1122.5261 0 -1122.5261 91389.148 64 0 -1209.0075 0 -1209.0075 -3933.9583 Loop time of 0.133184 on 1 procs for 64 steps with 294 atoms 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1122.5260572 -1209.00660059 -1209.00754335 Force two-norm initial, final = 214.481 0.0864969 Force max component initial, final = 58.167 0.0125094 Final line search alpha, max atom move = 1 0.0125094 Iterations, force evaluations = 64 116 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12711 | 0.12711 | 0.12711 | 0.0 | 95.44 Neigh | 0.002043 | 0.002043 | 0.002043 | 0.0 | 1.53 Comm | 0.0028927 | 0.0028927 | 0.0028927 | 0.0 | 2.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001142 | | | 0.86 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4219 ave 4219 max 4219 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: 49682 ave 49682 max 49682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49682 Ave neighs/atom = 168.986 Neighbor list builds = 2 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 : 64 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.448 | 4.448 | 4.448 Mbytes Step Temp E_pair E_mol TotEng Press Volume 64 0 -1209.0075 0 -1209.0075 -3933.9583 3445.3521 68 0 -1209.0262 0 -1209.0262 505.82797 3436.5423 Loop time of 0.0097568 on 1 procs for 4 steps with 294 atoms 102.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1209.00754335 -1209.02619415 -1209.02623499 Force two-norm initial, final = 15.8354 0.101779 Force max component initial, final = 14.0654 0.0183149 Final line search alpha, max atom move = 0.00119125 2.18176e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0090506 | 0.0090506 | 0.0090506 | 0.0 | 92.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019717 | 0.00019717 | 0.00019717 | 0.0 | 2.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000509 | | | 5.22 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4219 ave 4219 max 4219 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: 49612 ave 49612 max 49612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49612 Ave neighs/atom = 168.748 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 = 5 18 1 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) = 4.585 | 4.585 | 4.585 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1209.0262 0 -1209.0262 505.82797 Loop time of 2.14577e-06 on 1 procs for 0 steps with 294 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 | | 2.146e-06 | | |100.00 Nlocal: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4219 ave 4219 max 4219 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: 49618 ave 49618 max 49618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49618 Ave neighs/atom = 168.769 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) = 4.585 | 4.585 | 4.585 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 -1209.0262 -1209.0262 17.319673 69.477143 2.8558806 505.82797 505.82797 6.3479859 1510.568 0.5678984 2.3317886 106.854 Loop time of 9.53674e-07 on 1 procs for 0 steps with 294 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: 294 ave 294 max 294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4219 ave 4219 max 4219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 24809 ave 24809 max 24809 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49618 ave 49618 max 49618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49618 Ave neighs/atom = 168.769 Neighbor list builds = 0 Dangerous builds = 0 294 -1209.02623499057 eV 2.33178860493246 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00