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 = 4.05018 4.05018 4.05018 Created orthogonal box = (0 -57.9938 0) to (57.9898 57.9938 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.80891 4.80891 4.05018 Created 822 atoms create_atoms CPU = 0.000226974 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.80891 4.80891 4.05018 Created 822 atoms create_atoms CPU = 0.000119925 secs 822 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 14 28 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1620 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 14 28 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5775.9052 0 -5775.9052 -1280.7104 79 0 -5788.9961 0 -5788.9961 -2875.451 Loop time of 1.04486 on 1 procs for 79 steps with 1620 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5775.90520281 -5788.99614647 -5788.99614647 Force two-norm initial, final = 12.0245 0.0234661 Force max component initial, final = 2.55544 0.00337873 Final line search alpha, max atom move = 1.52588e-05 5.15553e-08 Iterations, force evaluations = 79 179 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0213 | 1.0213 | 1.0213 | 0.0 | 97.74 Neigh | 0.0064061 | 0.0064061 | 0.0064061 | 0.0 | 0.61 Comm | 0.01089 | 0.01089 | 0.01089 | 0.0 | 1.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006313 | | | 0.60 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10319 ave 10319 max 10319 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: 226192 ave 226192 max 226192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226192 Ave neighs/atom = 139.625 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.552 | 5.552 | 5.552 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -5788.9961 0 -5788.9961 -2875.451 27241.9 87 0 -5789.0766 0 -5789.0766 -515.65383 27156.497 Loop time of 0.280679 on 1 procs for 8 steps with 1620 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5788.99614647 -5789.0765958 -5789.0765958 Force two-norm initial, final = 62.7145 0.0572355 Force max component initial, final = 45.5227 0.0147282 Final line search alpha, max atom move = 3.62716e-06 5.34216e-08 Iterations, force evaluations = 8 44 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26944 | 0.26944 | 0.26944 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025504 | 0.0025504 | 0.0025504 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008692 | | | 3.10 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10305 ave 10305 max 10305 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: 226112 ave 226112 max 226112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226112 Ave neighs/atom = 139.575 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 = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 14 28 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 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) = 5.69 | 5.69 | 5.69 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5789.0766 0 -5789.0766 -515.65383 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10305 ave 10305 max 10305 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: 226196 ave 226196 max 226196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226196 Ave neighs/atom = 139.627 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) = 5.69 | 5.69 | 5.69 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 -5789.0766 -5789.0766 57.909749 115.98763 4.043062 -515.65383 -515.65383 -0.22912474 -1547.5998 0.86740734 2.494776 936.97544 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10305 ave 10305 max 10305 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 113098 ave 113098 max 113098 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226196 ave 226196 max 226196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226196 Ave neighs/atom = 139.627 Neighbor list builds = 0 Dangerous builds = 0 1620 -5789.07505085075 eV 2.49477601360942 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01