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 -55.0925 0) to (55.0884 55.0925 4.05018) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65773 5.65773 4.05018 Created 742 atoms create_atoms CPU = 0.000265121 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65773 5.65773 4.05018 Created 742 atoms create_atoms CPU = 0.000133038 secs 742 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 27 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 = 1460 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 27 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) = 5.5 | 5.5 | 5.5 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5199.6077 0 -5199.6077 -1326.4901 125 0 -5218.7002 0 -5218.7002 -3901.2128 Loop time of 0.983076 on 1 procs for 125 steps with 1460 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5199.60773647 -5218.70019025 -5218.70019025 Force two-norm initial, final = 15.8543 0.00651762 Force max component initial, final = 3.90968 0.00118606 Final line search alpha, max atom move = 0.000244141 2.89566e-07 Iterations, force evaluations = 125 251 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95219 | 0.95219 | 0.95219 | 0.0 | 96.86 Neigh | 0.011819 | 0.011819 | 0.011819 | 0.0 | 1.20 Comm | 0.012256 | 0.012256 | 0.012256 | 0.0 | 1.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006812 | | | 0.69 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9560 ave 9560 max 9560 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: 204044 ave 204044 max 204044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204044 Ave neighs/atom = 139.756 Neighbor list builds = 3 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 : 125 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.502 | 5.502 | 5.502 Mbytes Step Temp E_pair E_mol TotEng Press Volume 125 0 -5218.7002 0 -5218.7002 -3901.2128 24584.245 130 0 -5218.8474 0 -5218.8474 -404.43955 24470.952 Loop time of 0.212126 on 1 procs for 5 steps with 1460 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -5218.70019025 -5218.84742114 -5218.84742114 Force two-norm initial, final = 85.1048 0.102891 Force max component initial, final = 65.0288 0.0550792 Final line search alpha, max atom move = 6.90899e-07 3.80542e-08 Iterations, force evaluations = 5 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2031 | 0.2031 | 0.2031 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020902 | 0.0020902 | 0.0020902 | 0.0 | 0.99 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006933 | | | 3.27 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9737 ave 9737 max 9737 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: 204024 ave 204024 max 204024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204024 Ave neighs/atom = 139.742 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 27 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) = 5.64 | 5.64 | 5.64 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5218.8474 0 -5218.8474 -404.43955 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9776 ave 9776 max 9776 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: 204104 ave 204104 max 204104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204104 Ave neighs/atom = 139.797 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) = 5.64 | 5.64 | 5.64 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 -5218.8474 -5218.8474 55.008307 110.18493 4.0373871 -404.43955 -404.43955 0.62610191 -1217.5395 3.5947882 2.5716731 636.04005 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9776 ave 9776 max 9776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 102052 ave 102052 max 102052 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204104 ave 204104 max 204104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204104 Ave neighs/atom = 139.797 Neighbor list builds = 0 Dangerous builds = 0 1460 -5218.8460287728 eV 2.57167310416426 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01