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 = 4.047 4.047 4.047 Created orthogonal box = (0 -57.9483 0) to (57.9442 57.9483 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.37044 5.37044 4.047 Created 822 atoms create_atoms CPU = 0.00024581 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.37044 5.37044 4.047 Created 822 atoms create_atoms CPU = 0.000138998 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 33 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 33 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.77 | 13.77 | 13.77 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5402.2182 0 -5402.2182 574.44872 285 0 -5426.2187 0 -5426.2187 -5321.2983 Loop time of 18.8051 on 1 procs for 285 steps with 1620 atoms 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5402.2182252 -5426.21865364 -5426.21865364 Force two-norm initial, final = 22.4773 4.30279e-06 Force max component initial, final = 4.79305 1.09656e-06 Final line search alpha, max atom move = 1 1.09656e-06 Iterations, force evaluations = 285 563 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.748 | 18.748 | 18.748 | 0.0 | 99.70 Neigh | 0.0047929 | 0.0047929 | 0.0047929 | 0.0 | 0.03 Comm | 0.030504 | 0.030504 | 0.030504 | 0.0 | 0.16 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02172 | | | 0.12 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9230 ave 9230 max 9230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69116 ave 69116 max 69116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138232 ave 138232 max 138232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138232 Ave neighs/atom = 85.3284 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 : 285 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.78 | 13.78 | 13.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 285 0 -5426.2187 0 -5426.2187 -5321.2983 27177.76 1285 0 -5426.4507 0 -5426.4507 -1014.3362 27025.186 Loop time of 65.9868 on 1 procs for 1000 steps with 1620 atoms 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -5426.21865364 -5426.45073968 -5426.4507397 Force two-norm initial, final = 115.919 0.0106355 Force max component initial, final = 85.098 0.00564632 Final line search alpha, max atom move = 0.306742 0.00173196 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.278 | 65.278 | 65.278 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18698 | 0.18698 | 0.18698 | 0.0 | 0.28 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.522 | | | 0.79 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9616 ave 9616 max 9616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69116 ave 69116 max 69116 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138232 ave 138232 max 138232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138232 Ave neighs/atom = 85.3284 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 17 33 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.67 | 12.67 | 12.67 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5426.4507 0 -5426.4507 -1014.3362 Loop time of 1.19209e-06 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 | | 1.192e-06 | | |100.00 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9657 ave 9657 max 9657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69160 ave 69160 max 69160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138320 ave 138320 max 138320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138320 Ave neighs/atom = 85.3827 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) = 12.67 | 12.67 | 12.67 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 -5426.4507 -5426.4507 57.797511 115.89653 4.0344947 -1014.3362 -1014.3362 0.24260347 -3043.5849 0.33370542 2.4152308 1025.7926 Loop time of 2.14577e-06 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 | | 2.146e-06 | | |100.00 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9657 ave 9657 max 9657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69160 ave 69160 max 69160 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138320 ave 138320 max 138320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138320 Ave neighs/atom = 85.3827 Neighbor list builds = 0 Dangerous builds = 0 1620 -5426.4507396965 eV 2.41523076051598 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:25