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 = 3.1707 3.1707 3.1707 Created orthogonal box = (0 -58.468 0) to (29.2324 58.468 3.1707) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.47084 4.47084 3.1707 Created 341 atoms create_atoms CPU = 0.000247955 secs 341 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.47084 4.47084 3.1707 Created 341 atoms create_atoms CPU = 0.000118017 secs 341 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 = 9 36 1 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 2 atoms, new total = 680 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 9 36 1 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) = 4.528 | 4.528 | 4.528 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7325.936 0 -7325.936 9101.9198 38 0 -7364.2968 0 -7364.2968 785.99672 Loop time of 6.25027 on 1 procs for 38 steps with 680 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 = -7325.93596069 -7364.29132297 -7364.29678048 Force two-norm initial, final = 28.599 0.220459 Force max component initial, final = 7.86635 0.0250272 Final line search alpha, max atom move = 1 0.0250272 Iterations, force evaluations = 38 58 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2456 | 6.2456 | 6.2456 | 0.0 | 99.93 Neigh | 0.001713 | 0.001713 | 0.001713 | 0.0 | 0.03 Comm | 0.0018382 | 0.0018382 | 0.0018382 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001102 | | | 0.02 Nlocal: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4877 ave 4877 max 4877 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: 43686 ave 43686 max 43686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43686 Ave neighs/atom = 64.2441 Neighbor list builds = 1 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 : 38 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.529 | 4.529 | 4.529 Mbytes Step Temp E_pair E_mol TotEng Press Volume 38 0 -7364.2968 0 -7364.2968 785.99672 10838.465 40 0 -7364.3106 0 -7364.3106 -15.813019 10841.742 Loop time of 0.446394 on 1 procs for 2 steps with 680 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7364.29678048 -7364.31012768 -7364.31058953 Force two-norm initial, final = 23.6388 0.266074 Force max component initial, final = 21.0765 0.139997 Final line search alpha, max atom move = 0.000166791 2.33503e-05 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44596 | 0.44596 | 0.44596 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00010204 | 0.00010204 | 0.00010204 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003357 | | | 0.08 Nlocal: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4904 ave 4904 max 4904 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: 43740 ave 43740 max 43740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43740 Ave neighs/atom = 64.3235 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 = 9 36 1 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) = 4.667 | 4.667 | 4.667 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7364.3106 0 -7364.3106 -15.813019 Loop time of 9.53674e-07 on 1 procs for 0 steps with 680 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: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4906 ave 4906 max 4906 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: 43738 ave 43738 max 43738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43738 Ave neighs/atom = 64.3206 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) = 4.667 | 4.667 | 4.667 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 -7364.3106 -7364.3106 29.260617 116.93596 3.1686005 -15.813019 -15.813019 20.708509 -62.432361 -5.7152047 2.4330783 117.87941 Loop time of 9.53674e-07 on 1 procs for 0 steps with 680 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: 680 ave 680 max 680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4906 ave 4906 max 4906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21869 ave 21869 max 21869 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43738 ave 43738 max 43738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43738 Ave neighs/atom = 64.3206 Neighbor list builds = 0 Dangerous builds = 0 680 -2111.84053900699 eV 2.43307834026019 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:07