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 -75.2826 0) to (75.2785 75.2826 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.65677 5.65677 4.047 Created 1386 atoms create_atoms CPU = 0.000359058 secs 1386 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.65677 5.65677 4.047 Created 1386 atoms create_atoms CPU = 0.000237942 secs 1386 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 = 22 43 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 34 atoms, new total = 2738 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 = 22 43 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) = 16.84 | 16.84 | 16.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9138.793 0 -9138.793 387.62836 375 0 -9176.6784 0 -9176.6784 -5697.1013 Loop time of 27.9021 on 1 procs for 375 steps with 2738 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9138.79301378 -9176.67841051 -9176.67841051 Force two-norm initial, final = 26.5488 2.70953e-05 Force max component initial, final = 5.05015 3.47162e-06 Final line search alpha, max atom move = 1 3.47162e-06 Iterations, force evaluations = 375 739 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.81 | 27.81 | 27.81 | 0.0 | 99.67 Neigh | 0.006047 | 0.006047 | 0.006047 | 0.0 | 0.02 Comm | 0.049961 | 0.049961 | 0.049961 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03648 | | | 0.13 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13265 ave 13265 max 13265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 116724 ave 116724 max 116724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 233448 ave 233448 max 233448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233448 Ave neighs/atom = 85.2622 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 : 375 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 16.85 | 16.85 | 16.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 375 0 -9176.6784 0 -9176.6784 -5697.1013 45870.018 1375 0 -9177.1145 0 -9177.1145 -1227.993 45603.961 Loop time of 73.4296 on 1 procs for 1000 steps with 2738 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 = -9176.67841051 -9177.11453364 -9177.11453364 Force two-norm initial, final = 204.938 0.00712207 Force max component initial, final = 160.77 0.00703476 Final line search alpha, max atom move = 0.150339 0.0010576 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.865 | 72.865 | 72.865 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.17 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.438 | | | 0.60 Nlocal: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13344 ave 13344 max 13344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117066 ave 117066 max 117066 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234132 ave 234132 max 234132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234132 Ave neighs/atom = 85.5121 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 = 22 43 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) = 15.73 | 15.73 | 15.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9177.1145 0 -9177.1145 -1227.993 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13598 ave 13598 max 13598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117142 ave 117142 max 117142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234284 ave 234284 max 234284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234284 Ave neighs/atom = 85.5676 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) = 15.73 | 15.73 | 15.73 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 -9177.1145 -9177.1145 75.130452 150.56518 4.0314569 -1227.993 -1227.993 -0.24666185 -3683.7274 -0.0047704678 2.4346691 988.82365 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2738 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: 2738 ave 2738 max 2738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13598 ave 13598 max 13598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 117142 ave 117142 max 117142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234284 ave 234284 max 234284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234284 Ave neighs/atom = 85.5676 Neighbor list builds = 0 Dangerous builds = 0 2738 -9177.11453364489 eV 2.43466906723788 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:41