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 = 4.05 4.05 4.05 Created orthogonal box = (0 -72.9041 0) to (51.5481 72.9041 5.72757) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 7.00036 6.75 5.72757 Created 1298 atoms create_atoms CPU = 0.001127 secs 1298 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 7.00036 6.75 5.72757 Created 1298 atoms create_atoms CPU = 0.00102091 secs 1298 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 36 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 8.28721 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 14 atoms, new total = 2582 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.144 | 6.144 | 6.144 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8628.3314 0 -8628.3314 1724.467 43 0 -8660.0748 0 -8660.0748 -280.97505 Loop time of 0.50348 on 1 procs for 43 steps with 2582 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8628.33139854 -8660.06726672 -8660.07478285 Force two-norm initial, final = 24.2206 0.228536 Force max component initial, final = 3.79562 0.0421946 Final line search alpha, max atom move = 1 0.0421946 Iterations, force evaluations = 43 68 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47431 | 0.47431 | 0.47431 | 0.0 | 94.21 Neigh | 0.019531 | 0.019531 | 0.019531 | 0.0 | 3.88 Comm | 0.005707 | 0.005707 | 0.005707 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003934 | | | 0.78 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12578 ave 12578 max 12578 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: 360128 ave 360128 max 360128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360128 Ave neighs/atom = 139.476 Neighbor list builds = 2 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.144 | 6.144 | 6.144 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -8660.0748 0 -8660.0748 -280.97505 43049.115 45 0 -8660.1034 0 -8660.1034 458.37193 43008.405 Loop time of 0.0326879 on 1 procs for 2 steps with 2582 atoms 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8660.07478285 -8660.09776044 -8660.10343585 Force two-norm initial, final = 42.162 3.24977 Force max component initial, final = 41.2702 2.76809 Final line search alpha, max atom move = 7.69013e-05 0.00021287 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.031534 | 0.031534 | 0.031534 | 0.0 | 96.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000283 | 0.000283 | 0.000283 | 0.0 | 0.87 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008709 | | | 2.66 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12578 ave 12578 max 12578 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: 360204 ave 360204 max 360204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360204 Ave neighs/atom = 139.506 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 13 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.28721 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) = 6.282 | 6.282 | 6.282 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8660.1034 0 -8660.1034 458.37193 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2582 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 | | 2.146e-06 | | |100.00 Nlocal: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12578 ave 12578 max 12578 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: 360224 ave 360224 max 360224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360224 Ave neighs/atom = 139.514 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) = 6.282 | 6.282 | 6.282 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 -8660.1034 -8660.1034 51.475538 145.8081 5.7302132 458.37193 458.37193 -102.9735 1540.9748 -62.885541 2.6721679 1379.1673 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2582 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: 2582 ave 2582 max 2582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12578 ave 12578 max 12578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180112 ave 180112 max 180112 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360224 ave 360224 max 360224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360224 Ave neighs/atom = 139.514 Neighbor list builds = 0 Dangerous builds = 0 2582 -8660.10343573533 eV 2.67216790085197 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00