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 = 3.65836 3.65836 3.65836 Created orthogonal box = (0 -45.2551 0) to (21.3317 45.2551 5.17371) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.27404 6.21099 5.17371 Created 411 atoms create_atoms CPU = 0.000354767 secs 411 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.27404 6.21099 5.17371 Created 411 atoms create_atoms CPU = 0.000272036 secs 411 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 = 6 25 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 15 atoms, new total = 807 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 = 6 25 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) = 4.966 | 4.966 | 4.966 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3206.8965 0 -3206.8965 -2437.0009 592 0 -3259.273 0 -3259.273 -66868.95 Loop time of 2.82987 on 1 procs for 592 steps with 807 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 = -3206.89651277 -3259.27000276 -3259.27298939 Force two-norm initial, final = 11.373 0.187334 Force max component initial, final = 2.64573 0.0192238 Final line search alpha, max atom move = 1 0.0192238 Iterations, force evaluations = 592 1163 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7392 | 2.7392 | 2.7392 | 0.0 | 96.80 Neigh | 0.030664 | 0.030664 | 0.030664 | 0.0 | 1.08 Comm | 0.03769 | 0.03769 | 0.03769 | 0.0 | 1.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02233 | | | 0.79 Nlocal: 807 ave 807 max 807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5371 ave 5371 max 5371 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: 108614 ave 108614 max 108614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108614 Ave neighs/atom = 134.59 Neighbor list builds = 10 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 : 592 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press Volume 592 0 -3259.273 0 -3259.273 -66868.95 9989.099 625 0 -3268.4833 0 -3268.4833 -16511.534 9603.6531 Loop time of 0.0986559 on 1 procs for 33 steps with 807 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3259.27298939 -3268.48174354 -3268.48330505 Force two-norm initial, final = 532.939 2.83741 Force max component initial, final = 443.54 1.47483 Final line search alpha, max atom move = 0.000207453 0.000305958 Iterations, force evaluations = 33 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093571 | 0.093571 | 0.093571 | 0.0 | 94.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011241 | 0.0011241 | 0.0011241 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003961 | | | 4.01 Nlocal: 807 ave 807 max 807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5362 ave 5362 max 5362 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: 108616 ave 108616 max 108616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108616 Ave neighs/atom = 134.592 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 = 6 25 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) = 5.104 | 5.104 | 5.104 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3268.4833 0 -3268.4833 -16511.534 Loop time of 9.53674e-07 on 1 procs for 0 steps with 807 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: 807 ave 807 max 807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 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: 111928 ave 111928 max 111928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111928 Ave neighs/atom = 138.696 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) = 5.104 | 5.104 | 5.104 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 -3268.4833 -3268.4833 21.191167 90.510264 5.007071 -16511.534 -16511.534 -244.42423 -49123.87 -166.30837 2.3254794 2279.6551 Loop time of 9.53674e-07 on 1 procs for 0 steps with 807 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: 807 ave 807 max 807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5456 ave 5456 max 5456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55964 ave 55964 max 55964 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 111928 ave 111928 max 111928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 111928 Ave neighs/atom = 138.696 Neighbor list builds = 0 Dangerous builds = 0 807 -3268.48330504589 eV 2.32547942513513 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02