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 = 4.0502 4.0502 4.0502 Created orthogonal box = (0 -50.7529 0) to (50.7489 50.7529 4.0502) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4951 5.4951 4.0502 Created 630 atoms create_atoms CPU = 0.000218153 secs 630 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4951 5.4951 4.0502 Created 630 atoms create_atoms CPU = 0.000108957 secs 630 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 = 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 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 22 atoms, new total = 1238 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 = 13 25 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) = 5.067 | 5.067 | 5.067 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4409.2685 0 -4409.2685 -1503.4822 104 0 -4423.2328 0 -4423.2328 -4139.2357 Loop time of 0.858412 on 1 procs for 104 steps with 1238 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4409.26847276 -4423.23275066 -4423.23275066 Force two-norm initial, final = 13.068 0.00923912 Force max component initial, final = 2.54002 0.00196454 Final line search alpha, max atom move = 0.00012207 2.39812e-07 Iterations, force evaluations = 104 218 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83103 | 0.83103 | 0.83103 | 0.0 | 96.81 Neigh | 0.011519 | 0.011519 | 0.011519 | 0.0 | 1.34 Comm | 0.01 | 0.01 | 0.01 | 0.0 | 1.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005859 | | | 0.68 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8342 ave 8342 max 8342 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: 172640 ave 172640 max 172640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172640 Ave neighs/atom = 139.451 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 : 104 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.067 | 5.067 | 5.067 Mbytes Step Temp E_pair E_mol TotEng Press Volume 104 0 -4423.2328 0 -4423.2328 -4139.2357 20863.809 110 0 -4423.4002 0 -4423.4002 -195.10921 20756.336 Loop time of 0.181701 on 1 procs for 6 steps with 1238 atoms 104.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -4423.23275066 -4423.4002306 -4423.4002306 Force two-norm initial, final = 81.6516 0.107014 Force max component initial, final = 64.854 0.0421163 Final line search alpha, max atom move = 1.22208e-06 5.14696e-08 Iterations, force evaluations = 6 36 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.17415 | 0.17415 | 0.17415 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017498 | 0.0017498 | 0.0017498 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005802 | | | 3.19 Nlocal: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8347 ave 8347 max 8347 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: 172624 ave 172624 max 172624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172624 Ave neighs/atom = 139.438 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 = 13 25 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) = 5.205 | 5.205 | 5.205 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4423.4002 0 -4423.4002 -195.10921 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 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: 172644 ave 172644 max 172644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172644 Ave neighs/atom = 139.454 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) = 5.205 | 5.205 | 5.205 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 -4423.4002 -4423.4002 50.687104 101.50581 4.0342453 -195.10921 -195.10921 -3.2469889 -579.4207 -2.6599372 2.5275355 839.75047 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1238 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: 1238 ave 1238 max 1238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8357 ave 8357 max 8357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 86322 ave 86322 max 86322 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 172644 ave 172644 max 172644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 172644 Ave neighs/atom = 139.454 Neighbor list builds = 0 Dangerous builds = 0 1238 -4423.40023059765 eV 2.5275354507022 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01