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 = 4.05 4.05 4.05 Created orthogonal box = (0 -57.2797 0) to (28.6378 57.2797 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.58205 4.58205 4.05 Created 402 atoms create_atoms CPU = 0.000179052 secs 402 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.58205 4.58205 4.05 Created 402 atoms create_atoms CPU = 7.10487e-05 secs 402 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 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 12 atoms, new total = 792 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 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) = 11.62 | 11.62 | 11.62 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2635.3704 0 -2635.3704 4291.7707 319 0 -2651.8804 0 -2651.8804 -2402.1974 Loop time of 5.45844 on 1 procs for 319 steps with 792 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 = -2635.3704034 -2651.88044977 -2651.88044977 Force two-norm initial, final = 28.8875 1.25006e-05 Force max component initial, final = 8.66391 2.33675e-06 Final line search alpha, max atom move = 1 2.33675e-06 Iterations, force evaluations = 319 632 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4246 | 5.4246 | 5.4246 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020395 | 0.020395 | 0.020395 | 0.0 | 0.37 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01348 | | | 0.25 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5145 ave 5145 max 5145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 30794 ave 30794 max 30794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61588 ave 61588 max 61588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61588 Ave neighs/atom = 77.7626 Neighbor list builds = 0 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 : 319 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.63 | 11.63 | 11.63 Mbytes Step Temp E_pair E_mol TotEng Press Volume 319 0 -2651.8804 0 -2651.8804 -2402.1974 13286.954 1319 0 -2651.8901 0 -2651.8901 -1213.5113 13265.917 Loop time of 17.692 on 1 procs for 1000 steps with 792 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -2651.88044977 -2651.89011231 -2651.89011231 Force two-norm initial, final = 15.8054 0.00291137 Force max component initial, final = 12.8503 0.00207374 Final line search alpha, max atom move = 1 0.00207374 Iterations, force evaluations = 1000 2000 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.416 | 17.416 | 17.416 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060228 | 0.060228 | 0.060228 | 0.0 | 0.34 Output | 1.7881e-05 | 1.7881e-05 | 1.7881e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2162 | | | 1.22 Nlocal: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5145 ave 5145 max 5145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31142 ave 31142 max 31142 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62284 ave 62284 max 62284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62284 Ave neighs/atom = 78.6414 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 ghost atom cutoff = 7 binsize = 3.5, bins = 9 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) = 10.51 | 10.51 | 10.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2651.8901 0 -2651.8901 -1213.5113 Loop time of 9.53674e-07 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5145 ave 5145 max 5145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31184 ave 31184 max 31184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62368 ave 62368 max 62368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62368 Ave neighs/atom = 78.7475 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) = 10.51 | 10.51 | 10.51 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 -2651.8901 -2651.8901 28.629447 114.55937 4.0447688 -1213.5113 -1213.5113 -0.25038034 -3640.1572 -0.1262604 2.5126072 228.3 Loop time of 9.53674e-07 on 1 procs for 0 steps with 792 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: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5145 ave 5145 max 5145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 31184 ave 31184 max 31184 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 62368 ave 62368 max 62368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62368 Ave neighs/atom = 78.7475 Neighbor list builds = 0 Dangerous builds = 0 792 -2651.89011231188 eV 2.51260721701574 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:23