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 = 4.032 4.032 4.032 Created orthogonal box = (0 -54.8452 0) to (54.8411 54.8452 4.032) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.03946 5.03946 4.032 Created 742 atoms create_atoms CPU = 0.000323057 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.03946 5.03946 4.032 Created 742 atoms create_atoms CPU = 0.000185966 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 13 25 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 8.875 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 13 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.53 | 5.53 | 5.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4877.2596 0 -4877.2596 -1404.4875 261 0 -4889.8444 0 -4889.8444 -5893.7757 Loop time of 2.93287 on 1 procs for 261 steps with 1460 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4877.25962129 -4889.84440826 -4889.84440826 Force two-norm initial, final = 16.2125 2.47736e-05 Force max component initial, final = 3.87038 7.1854e-06 Final line search alpha, max atom move = 1 7.1854e-06 Iterations, force evaluations = 261 516 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8731 | 2.8731 | 2.8731 | 0.0 | 97.96 Neigh | 0.015379 | 0.015379 | 0.015379 | 0.0 | 0.52 Comm | 0.027972 | 0.027972 | 0.027972 | 0.0 | 0.95 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01646 | | | 0.56 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9730 ave 9730 max 9730 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: 255212 ave 255212 max 255212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255212 Ave neighs/atom = 174.803 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 : 261 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.53 | 5.53 | 5.53 Mbytes Step Temp E_pair E_mol TotEng Press Volume 261 0 -4889.8444 0 -4889.8444 -5893.7757 24254.661 1261 0 -4890.084 0 -4890.084 -1106.855 24107.291 Loop time of 11.4956 on 1 procs for 1000 steps with 1460 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4889.84440826 -4890.08398852 -4890.08398919 Force two-norm initial, final = 111.463 0.0345368 Force max component initial, final = 79.2069 0.0288939 Final line search alpha, max atom move = 0.0474806 0.0013719 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.061 | 11.061 | 11.061 | 0.0 | 96.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096545 | 0.096545 | 0.096545 | 0.0 | 0.84 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3376 | | | 2.94 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9745 ave 9745 max 9745 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: 255204 ave 255204 max 255204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255204 Ave neighs/atom = 174.797 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 = 8.875 ghost atom cutoff = 8.875 binsize = 4.4375, bins = 13 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.875 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) = 5.66 | 5.66 | 5.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4890.084 0 -4890.084 -1106.855 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9755 ave 9755 max 9755 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: 255356 ave 255356 max 255356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255356 Ave neighs/atom = 174.901 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) = 5.66 | 5.66 | 5.66 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 -4890.084 -4890.084 54.685225 109.69032 4.0189269 -1106.855 -1106.855 -1.9148383 -3318.5986 -0.051667894 2.5113985 967.22841 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: 9755 ave 9755 max 9755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 127678 ave 127678 max 127678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 255356 ave 255356 max 255356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 255356 Ave neighs/atom = 174.901 Neighbor list builds = 0 Dangerous builds = 0 1460 -4890.0839891933 eV 2.51139851731739 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:14