LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -38.0343 0) to (13.446 38.0343 4.48201) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.48201 5.2821 4.48201 Created 146 atoms create_atoms CPU = 0.00039506 secs 146 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.48201 5.2821 4.48201 Created 146 atoms create_atoms CPU = 0.000218153 secs 146 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 24 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 286 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 24 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3063.8968 0 -3063.8968 4359.9845 44 0 -3087.9243 0 -3087.9243 -5344.5571 Loop time of 4.54014 on 1 procs for 44 steps with 286 atoms 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3063.89675692 -3087.92192781 -3087.92429592 Force two-norm initial, final = 59.5676 0.215602 Force max component initial, final = 29.16 0.0758598 Final line search alpha, max atom move = 1 0.0758598 Iterations, force evaluations = 44 78 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5368 | 4.5368 | 4.5368 | 0.0 | 99.93 Neigh | 0.00070095 | 0.00070095 | 0.00070095 | 0.0 | 0.02 Comm | 0.0015938 | 0.0015938 | 0.0015938 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001033 | | | 0.02 Nlocal: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2066 ave 2066 max 2066 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: 18340 ave 18340 max 18340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18340 Ave neighs/atom = 64.1259 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 44 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.419 | 4.419 | 4.419 Mbytes Step Temp E_pair E_mol TotEng Press Volume 44 0 -3087.9243 0 -3087.9243 -5344.5571 4584.2856 46 0 -3087.9412 0 -3087.9412 -59.057632 4574.973 Loop time of 0.318693 on 1 procs for 2 steps with 286 atoms 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3087.92429592 -3087.94067791 -3087.94122042 Force two-norm initial, final = 23.5458 1.49172 Force max component initial, final = 18.9985 1.47554 Final line search alpha, max atom move = 0.000280125 0.000413336 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31841 | 0.31841 | 0.31841 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002241 | | | 0.07 Nlocal: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2052 ave 2052 max 2052 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: 18400 ave 18400 max 18400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18400 Ave neighs/atom = 64.3357 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 5 24 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.556 | 4.556 | 4.556 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3087.9412 0 -3087.9412 -59.057632 Loop time of 9.53674e-07 on 1 procs for 0 steps with 286 atoms 209.7% 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: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2052 ave 2052 max 2052 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: 18400 ave 18400 max 18400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18400 Ave neighs/atom = 64.3357 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) = 4.556 | 4.556 | 4.556 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 -3087.9412 -3087.9412 13.436212 76.068542 4.4761702 -59.057632 -59.057632 516.36438 -701.05235 7.5150729 2.4430469 270.62286 Loop time of 9.53674e-07 on 1 procs for 0 steps with 286 atoms 314.6% 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: 286 ave 286 max 286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2052 ave 2052 max 2052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9200 ave 9200 max 9200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18400 ave 18400 max 18400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18400 Ave neighs/atom = 64.3357 Neighbor list builds = 0 Dangerous builds = 0 286 -1556.52399206624 eV 2.44304689518655 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05