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 = 4.06121 4.06121 4.06121 Created orthogonal box = (0 -74.8891 0) to (37.4425 74.8891 4.06121) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.72651 5.72651 4.06121 Created 682 atoms create_atoms CPU = 0.000877857 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.72651 5.72651 4.06121 Created 682 atoms create_atoms CPU = 0.000669956 secs 682 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 8 31 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 9.80032 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1360 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 8 31 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 5.939 | 5.939 | 5.939 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3605.6747 0 -3605.6747 8621.3632 47 0 -3664.23 0 -3664.23 1400.6325 Loop time of 0.961444 on 1 procs for 47 steps with 1360 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 = -3605.67473142 -3664.22677698 -3664.23001132 Force two-norm initial, final = 38.6868 0.177122 Force max component initial, final = 8.9742 0.0185927 Final line search alpha, max atom move = 1 0.0185927 Iterations, force evaluations = 47 79 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9358 | 0.9358 | 0.9358 | 0.0 | 97.33 Neigh | 0.012815 | 0.012815 | 0.012815 | 0.0 | 1.33 Comm | 0.0087149 | 0.0087149 | 0.0087149 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004112 | | | 0.43 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12722 ave 12722 max 12722 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: 305932 ave 305932 max 305932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305932 Ave neighs/atom = 224.95 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 : 47 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.939 | 5.939 | 5.939 Mbytes Step Temp E_pair E_mol TotEng Press Volume 47 0 -3664.23 0 -3664.23 1400.6325 22775.605 51 0 -3664.288 0 -3664.288 -100.18318 22820.665 Loop time of 0.0590732 on 1 procs for 4 steps with 1360 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 = -3664.23001132 -3664.28714024 -3664.28799405 Force two-norm initial, final = 33.313 3.02186 Force max component initial, final = 33.3095 2.97591 Final line search alpha, max atom move = 0.000232346 0.000691439 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.057198 | 0.057198 | 0.057198 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00051403 | 0.00051403 | 0.00051403 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001361 | | | 2.30 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12722 ave 12722 max 12722 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: 305568 ave 305568 max 305568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305568 Ave neighs/atom = 224.682 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 = 9.80032 ghost atom cutoff = 9.80032 binsize = 4.90016, bins = 8 31 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.80032 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) = 6.077 | 6.077 | 6.077 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3664.288 0 -3664.288 -100.18318 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12722 ave 12722 max 12722 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: 305552 ave 305552 max 305552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305552 Ave neighs/atom = 224.671 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) = 6.077 | 6.077 | 6.077 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 -3664.288 -3664.288 37.389989 149.77828 4.0749673 -100.18318 -100.18318 -208.63717 -57.756862 -34.155498 2.566846 168.19751 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1360 atoms 139.8% 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12722 ave 12722 max 12722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 152776 ave 152776 max 152776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 305552 ave 305552 max 305552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 305552 Ave neighs/atom = 224.671 Neighbor list builds = 0 Dangerous builds = 0 1360 -3664.28799405243 eV 2.56684596245722 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01