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 -68.803 0) to (68.799 68.803 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.47535 5.47535 4.047 Created 1158 atoms create_atoms CPU = 0.000435114 secs 1158 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.47535 5.47535 4.047 Created 1158 atoms create_atoms CPU = 0.000309944 secs 1158 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 = 20 39 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 = 2282 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 = 20 39 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) = 15.13 | 15.13 | 15.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7609.3407 0 -7609.3407 429.18597 318 0 -7644.8742 0 -7644.8742 -6039.6419 Loop time of 24.347 on 1 procs for 318 steps with 2282 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 = -7609.34071097 -7644.87423674 -7644.87423674 Force two-norm initial, final = 26.1321 2.88488e-05 Force max component initial, final = 5.14885 6.189e-06 Final line search alpha, max atom move = 1 6.189e-06 Iterations, force evaluations = 318 628 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.268 | 24.268 | 24.268 | 0.0 | 99.68 Neigh | 0.0066249 | 0.0066249 | 0.0066249 | 0.0 | 0.03 Comm | 0.042284 | 0.042284 | 0.042284 | 0.0 | 0.17 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02977 | | | 0.12 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11337 ave 11337 max 11337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97156 ave 97156 max 97156 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194312 ave 194312 max 194312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194312 Ave neighs/atom = 85.1499 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 : 318 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 15.14 | 15.14 | 15.14 Mbytes Step Temp E_pair E_mol TotEng Press Volume 318 0 -7644.8742 0 -7644.8742 -6039.6419 38313.591 1318 0 -7645.2602 0 -7645.2602 -1435.4425 38083.226 Loop time of 77.4646 on 1 procs for 1000 steps with 2282 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 = -7644.87423674 -7645.26017585 -7645.26017585 Force two-norm initial, final = 175.907 0.00311879 Force max component initial, final = 136.748 0.00255421 Final line search alpha, max atom move = 0.868667 0.00221876 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.871 | 76.871 | 76.871 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.16 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4679 | | | 0.60 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11512 ave 11512 max 11512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97278 ave 97278 max 97278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194556 ave 194556 max 194556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194556 Ave neighs/atom = 85.2568 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 = 20 39 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) = 14.02 | 14.02 | 14.02 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7645.2602 0 -7645.2602 -1435.4425 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2282 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: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12757 ave 12757 max 12757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97358 ave 97358 max 97358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194716 ave 194716 max 194716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194716 Ave neighs/atom = 85.3269 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) = 14.02 | 14.02 | 14.02 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 -7645.2602 -7645.2602 68.652345 137.60608 4.0312593 -1435.4425 -1435.4425 0.018480121 -4306.2391 -0.1070386 2.4892085 1350.2531 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2282 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 | | 1.907e-06 | | |100.00 Nlocal: 2282 ave 2282 max 2282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12757 ave 12757 max 12757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 97358 ave 97358 max 97358 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 194716 ave 194716 max 194716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194716 Ave neighs/atom = 85.3269 Neighbor list builds = 0 Dangerous builds = 0 2282 -7645.26017585194 eV 2.48920851409331 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:42