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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -52.6118 0) to (26.3041 52.6118 3.61315) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.46674 4.46674 3.61315 Created 426 atoms create_atoms CPU = 0.000294209 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.46674 4.46674 3.61315 Created 426 atoms create_atoms CPU = 0.000126839 secs 426 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 21 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 840 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2891.379 0 -2891.379 3861.747 55 0 -2915.9557 0 -2915.9557 -6587.8269 Loop time of 0.813603 on 1 procs for 55 steps with 840 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2891.37900755 -2915.95345402 -2915.95572539 Force two-norm initial, final = 33.6328 0.17265 Force max component initial, final = 8.22087 0.0267942 Final line search alpha, max atom move = 1 0.0267942 Iterations, force evaluations = 55 102 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79639 | 0.79639 | 0.79639 | 0.0 | 97.88 Neigh | 0.0074599 | 0.0074599 | 0.0074599 | 0.0 | 0.92 Comm | 0.0072122 | 0.0072122 | 0.0072122 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00254 | | | 0.31 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11781 ave 11781 max 11781 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: 320204 ave 320204 max 320204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320204 Ave neighs/atom = 381.195 Neighbor list builds = 1 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 : 55 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.839 | 5.839 | 5.839 Mbytes Step Temp E_pair E_mol TotEng Press Volume 55 0 -2915.9557 0 -2915.9557 -6587.8269 10000.529 60 0 -2916.0592 0 -2916.0592 -737.49694 9955.9457 Loop time of 0.0576808 on 1 procs for 5 steps with 840 atoms 104.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2915.95572539 -2916.05907192 -2916.05916553 Force two-norm initial, final = 59.9999 0.616352 Force max component initial, final = 49.7901 0.538348 Final line search alpha, max atom move = 0.00072168 0.000388515 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.055918 | 0.055918 | 0.055918 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00047278 | 0.00047278 | 0.00047278 | 0.0 | 0.82 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00129 | | | 2.24 Nlocal: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11809 ave 11809 max 11809 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: 320112 ave 320112 max 320112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320112 Ave neighs/atom = 381.086 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.977 | 5.977 | 5.977 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2916.0592 0 -2916.0592 -737.49694 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11809 ave 11809 max 11809 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: 320560 ave 320560 max 320560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320560 Ave neighs/atom = 381.619 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) = 5.977 | 5.977 | 5.977 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 -2916.0592 -2916.0592 26.20271 105.22369 3.610961 -737.49694 -737.49694 -29.908781 -2269.1642 86.582129 2.2952464 377.78348 Loop time of 9.53674e-07 on 1 procs for 0 steps with 840 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: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11809 ave 11809 max 11809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160280 ave 160280 max 160280 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320560 ave 320560 max 320560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320560 Ave neighs/atom = 381.619 Neighbor list builds = 0 Dangerous builds = 0 840 -2916.05916553464 eV 2.29524638013104 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00