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 -47.1998 0) to (23.5979 47.1998 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.55244 5.55244 4.047 Created 273 atoms create_atoms CPU = 0.000237942 secs 273 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.55244 5.55244 4.047 Created 273 atoms create_atoms CPU = 0.000118971 secs 273 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 = 7 27 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 10 atoms, new total = 536 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 = 7 27 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) = 11.13 | 11.13 | 11.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1780.56 0 -1780.56 2456.6126 282 0 -1793.6088 0 -1793.6088 -5040.603 Loop time of 4.96601 on 1 procs for 282 steps with 536 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 = -1780.56002192 -1793.60883412 -1793.60883412 Force two-norm initial, final = 20.2814 5.31052e-06 Force max component initial, final = 5.47365 1.47787e-06 Final line search alpha, max atom move = 1 1.47787e-06 Iterations, force evaluations = 282 557 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9428 | 4.9428 | 4.9428 | 0.0 | 99.53 Neigh | 0.0012519 | 0.0012519 | 0.0012519 | 0.0 | 0.03 Comm | 0.013176 | 0.013176 | 0.013176 | 0.0 | 0.27 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008734 | | | 0.18 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3912 ave 3912 max 3912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22792 ave 22792 max 22792 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45584 ave 45584 max 45584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45584 Ave neighs/atom = 85.0448 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 : 282 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.13 | 11.13 | 11.13 Mbytes Step Temp E_pair E_mol TotEng Press Volume 282 0 -1793.6088 0 -1793.6088 -5040.603 9015.2052 1282 0 -1793.6791 0 -1793.6791 -941.74166 8966.2475 Loop time of 16.9809 on 1 procs for 1000 steps with 536 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 = -1793.60883412 -1793.67910891 -1793.67910893 Force two-norm initial, final = 36.4118 0.00567284 Force max component initial, final = 25.7522 0.00388422 Final line search alpha, max atom move = 0.164545 0.000639127 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.795 | 16.795 | 16.795 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042146 | 0.042146 | 0.042146 | 0.0 | 0.25 Output | 1.4067e-05 | 1.4067e-05 | 1.4067e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.1441 | | | 0.85 Nlocal: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3902 ave 3902 max 3902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22805 ave 22805 max 22805 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45610 ave 45610 max 45610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45610 Ave neighs/atom = 85.0933 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 = 7 27 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) = 10 | 10 | 10 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1793.6791 0 -1793.6791 -941.74166 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3910 ave 3910 max 3910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22834 ave 22834 max 22834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45668 ave 45668 max 45668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45668 Ave neighs/atom = 85.2015 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) = 10 | 10 | 10 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 -1793.6791 -1793.6791 23.533727 94.399533 4.0359908 -941.74166 -941.74166 -0.6719123 -2825.2452 0.69218145 2.4108779 465.77758 Loop time of 9.53674e-07 on 1 procs for 0 steps with 536 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: 536 ave 536 max 536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3910 ave 3910 max 3910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 22834 ave 22834 max 22834 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 45668 ave 45668 max 45668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 45668 Ave neighs/atom = 85.2015 Neighbor list builds = 0 Dangerous builds = 0 536 -1793.67910892898 eV 2.41087789495298 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:22