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 = 3.45246 3.45246 3.45246 Created orthogonal box = (0 -36.2132 0) to (44.3477 36.2132 8.45678) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.64425 5.26687 5.63785 Created 1323 atoms create_atoms CPU = 0.000404119 secs 1323 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.64425 5.26687 5.63785 Created 1323 atoms create_atoms CPU = 0.00032711 secs 1323 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 12 19 3 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 7.95414 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 54 atoms, new total = 2592 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 12 19 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11595.533 0 -11595.533 -17234.135 26 0 -11618.474 0 -11618.474 -36972.842 Loop time of 0.467476 on 1 procs for 26 steps with 2592 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11595.5330791 -11618.4633323 -11618.4742407 Force two-norm initial, final = 26.2221 0.33066 Force max component initial, final = 3.69537 0.0498643 Final line search alpha, max atom move = 0.467777 0.0233253 Iterations, force evaluations = 26 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.46193 | 0.46193 | 0.46193 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0029063 | 0.0029063 | 0.0029063 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002639 | | | 0.56 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9878 ave 9878 max 9878 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: 510336 ave 510336 max 510336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510336 Ave neighs/atom = 196.889 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 : 26 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.932 | 6.932 | 6.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 26 0 -11618.474 0 -11618.474 -36972.842 27162.697 31 0 -11620.622 0 -11620.622 -7406.8851 26959.26 Loop time of 0.0679998 on 1 procs for 5 steps with 2592 atoms 102.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11618.4742407 -11620.6203026 -11620.6215041 Force two-norm initial, final = 800.667 0.656149 Force max component initial, final = 581.668 0.0748714 Final line search alpha, max atom move = 0.000131061 9.8127e-06 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.066069 | 0.066069 | 0.066069 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00039816 | 0.00039816 | 0.00039816 | 0.0 | 0.59 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001533 | | | 2.25 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9886 ave 9886 max 9886 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: 513240 ave 513240 max 513240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513240 Ave neighs/atom = 198.009 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 12 19 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 7.07 | 7.07 | 7.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11620.622 0 -11620.622 -7406.8851 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2592 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 | | 1.907e-06 | | |100.00 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9886 ave 9886 max 9886 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: 513604 ave 513604 max 513604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513604 Ave neighs/atom = 198.15 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) = 7.07 | 7.07 | 7.07 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 -11620.622 -11620.622 44.196209 72.426405 8.4222092 -7406.8851 -7406.8851 -4.267424 -22215.263 -1.1245949 2.2260068 1478.142 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9886 ave 9886 max 9886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 256802 ave 256802 max 256802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513604 ave 513604 max 513604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513604 Ave neighs/atom = 198.15 Neighbor list builds = 0 Dangerous builds = 0 2592 -11620.6215041469 eV 2.22600678934214 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00