LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.99462 3.99462 3.99462 Created orthogonal box = (0 -71.1261 0) to (71.1221 71.1261 3.99462) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.609 5.609 3.99462 Created 1270 atoms create_atoms CPU = 0.000458002 secs 1270 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.609 5.609 3.99462 Created 1270 atoms create_atoms CPU = 0.000324965 secs 1270 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 19 38 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 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 2514 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 19 38 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 10 | 10 | 10 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8217.8206 0 -8217.8206 1062.8753 148 0 -8246.6737 0 -8246.6737 -2844.0671 Loop time of 5.30513 on 1 procs for 148 steps with 2514 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8217.82059062 -8246.6736555 -8246.6736555 Force two-norm initial, final = 21.9751 0.0125883 Force max component initial, final = 3.57059 0.00198872 Final line search alpha, max atom move = 6.10352e-05 1.21382e-07 Iterations, force evaluations = 148 305 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.249 | 5.249 | 5.249 | 0.0 | 98.94 Neigh | 0.014566 | 0.014566 | 0.014566 | 0.0 | 0.27 Comm | 0.025681 | 0.025681 | 0.025681 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01588 | | | 0.30 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14371 ave 14371 max 14371 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: 329552 ave 329552 max 329552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 329552 Ave neighs/atom = 131.087 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 : 148 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10 | 10 | 10 Mbytes Step Temp E_pair E_mol TotEng Press Volume 148 0 -8246.6737 0 -8246.6737 -2844.0671 40414.664 155 0 -8246.76 0 -8246.76 -1368.1761 40263.458 Loop time of 0.833454 on 1 procs for 7 steps with 2514 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -8246.6736555 -8246.75999839 -8246.75999839 Force two-norm initial, final = 59.9777 0.307335 Force max component initial, final = 46.6316 0.269278 Final line search alpha, max atom move = 7.20968e-08 1.94141e-08 Iterations, force evaluations = 7 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81813 | 0.81813 | 0.81813 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0034332 | 0.0034332 | 0.0034332 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01189 | | | 1.43 Nlocal: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14396 ave 14396 max 14396 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: 330992 ave 330992 max 330992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 330992 Ave neighs/atom = 131.66 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 19 38 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 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) = 9.517 | 9.517 | 9.517 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8246.76 0 -8246.76 -1368.1761 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14396 ave 14396 max 14396 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: 331380 ave 331380 max 331380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331380 Ave neighs/atom = 131.814 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.517 | 9.517 | 9.517 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 -8246.76 -8246.76 71.078915 142.25224 3.9820907 -1368.1761 -1368.1761 10.708693 -4120.4864 5.2493785 2.5342879 549.3525 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2514 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: 2514 ave 2514 max 2514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14396 ave 14396 max 14396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 165690 ave 165690 max 165690 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 331380 ave 331380 max 331380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 331380 Ave neighs/atom = 131.814 Neighbor list builds = 0 Dangerous builds = 0 2514 -8246.7599983936 eV 2.53428789234575 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06