LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -41.3938 0) to (17.9225 41.3938 6.33654) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97415 5.17377 6.33654 Created 396 atoms create_atoms CPU = 0.000196218 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97415 5.17377 6.33654 Created 396 atoms create_atoms CPU = 9.799e-05 secs 396 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 23 2 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 27 atoms, new total = 765 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2895.708 0 -2895.708 30363.223 374 0 -3004.7613 0 -3004.7613 -63814.295 Loop time of 1.84711 on 1 procs for 374 steps with 765 atoms 100.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2895.70803384 -3004.75893639 -3004.76131075 Force two-norm initial, final = 79.7968 0.146488 Force max component initial, final = 13.4059 0.0259788 Final line search alpha, max atom move = 1 0.0259788 Iterations, force evaluations = 374 714 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7878 | 1.7878 | 1.7878 | 0.0 | 96.79 Neigh | 0.0224 | 0.0224 | 0.0224 | 0.0 | 1.21 Comm | 0.022927 | 0.022927 | 0.022927 | 0.0 | 1.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01403 | | | 0.76 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4617 ave 4617 max 4617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104576 ave 104576 max 104576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104576 Ave neighs/atom = 136.701 Neighbor list builds = 8 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 : 374 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.969 | 4.969 | 4.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 374 0 -3004.7613 0 -3004.7613 -63814.295 9401.8842 400 0 -3011.0342 0 -3011.0342 -15116.655 9076.2721 Loop time of 0.0591359 on 1 procs for 26 steps with 765 atoms 101.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3004.76131075 -3011.03357609 -3011.03421663 Force two-norm initial, final = 476.633 4.09504 Force max component initial, final = 384.22 2.93078 Final line search alpha, max atom move = 0.000652276 0.00191167 Iterations, force evaluations = 26 28 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056289 | 0.056289 | 0.056289 | 0.0 | 95.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066543 | 0.00066543 | 0.00066543 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002181 | | | 3.69 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4601 ave 4601 max 4601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104674 ave 104674 max 104674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104674 Ave neighs/atom = 136.829 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 5 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3011.0342 0 -3011.0342 -15116.655 Loop time of 1.19209e-06 on 1 procs for 0 steps with 765 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: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108662 ave 108662 max 108662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108662 Ave neighs/atom = 142.042 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.107 | 5.107 | 5.107 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 -3011.0342 -3011.0342 17.474993 82.787568 6.2737233 -15116.655 -15116.655 504.43474 -46143.294 288.89471 2.2568325 2744.1834 Loop time of 2.14577e-06 on 1 procs for 0 steps with 765 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 | | 2.146e-06 | | |100.00 Nlocal: 765 ave 765 max 765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4729 ave 4729 max 4729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54331 ave 54331 max 54331 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108662 ave 108662 max 108662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108662 Ave neighs/atom = 142.042 Neighbor list builds = 0 Dangerous builds = 0 765 -3011.03421663294 eV 2.25683246549944 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02