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 -74.6823 0) to (37.3391 74.6823 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.71069 5.71069 4.05 Created 682 atoms create_atoms CPU = 0.000365973 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.71069 5.71069 4.05 Created 682 atoms create_atoms CPU = 0.000209093 secs 682 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 = 11 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 12 atoms, new total = 1352 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 = 11 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) = 13.16 | 13.16 | 13.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4490.3339 0 -4490.3339 8217.3368 355 0 -4535.6753 0 -4535.6753 -2296.7297 Loop time of 9.76528 on 1 procs for 355 steps with 1352 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 = -4490.33385191 -4535.67525638 -4535.67525638 Force two-norm initial, final = 63.5408 1.68442e-05 Force max component initial, final = 13.3876 2.29968e-06 Final line search alpha, max atom move = 1 2.29968e-06 Iterations, force evaluations = 355 704 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7112 | 9.7112 | 9.7112 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032492 | 0.032492 | 0.032492 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02157 | | | 0.22 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7770 ave 7770 max 7770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 52620 ave 52620 max 52620 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105240 ave 105240 max 105240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105240 Ave neighs/atom = 77.8402 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 : 355 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.18 | 13.18 | 13.18 Mbytes Step Temp E_pair E_mol TotEng Press Volume 355 0 -4535.6753 0 -4535.6753 -2296.7297 22587.449 1355 0 -4535.7013 0 -4535.7013 -748.97802 22541.853 Loop time of 27.4364 on 1 procs for 1000 steps with 1352 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 = -4535.67525638 -4535.70130473 -4535.70130473 Force two-norm initial, final = 35.4744 0.00419178 Force max component initial, final = 26.9178 0.00262764 Final line search alpha, max atom move = 0.844647 0.00221943 Iterations, force evaluations = 1000 1999 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.085 | 27.085 | 27.085 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07494 | 0.07494 | 0.07494 | 0.0 | 0.27 Output | 1.5974e-05 | 1.5974e-05 | 1.5974e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2767 | | | 1.01 Nlocal: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6756 ave 6756 max 6756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53288 ave 53288 max 53288 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106576 ave 106576 max 106576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106576 Ave neighs/atom = 78.8284 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 = 11 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) = 12.05 | 12.05 | 12.05 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4535.7013 0 -4535.7013 -748.97802 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6756 ave 6756 max 6756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53432 ave 53432 max 53432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106864 ave 106864 max 106864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106864 Ave neighs/atom = 79.0414 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) = 12.05 | 12.05 | 12.05 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 -4535.7013 -4535.7013 37.315951 149.36468 4.0443357 -748.97802 -748.97802 -0.18664506 -2246.637 -0.11040091 2.5665971 182.32189 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1352 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: 1352 ave 1352 max 1352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6756 ave 6756 max 6756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53432 ave 53432 max 53432 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106864 ave 106864 max 106864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106864 Ave neighs/atom = 79.0414 Neighbor list builds = 0 Dangerous builds = 0 1352 -4535.70130473427 eV 2.56659710549341 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:37