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 = 3.56184 3.56184 3.56184 Created orthogonal box = (0 -53.7861 0) to (38.03 53.7861 5.0372) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00474 5.18954 5.0372 Created 916 atoms create_atoms CPU = 0.0150399 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00474 5.18954 5.0372 Created 916 atoms create_atoms CPU = 0.00174689 secs 916 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 26 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 8.5097 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 6.402 | 6.402 | 6.402 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7005.1896 0 -7005.1896 6141.8683 187 0 -7094.7158 0 -7094.7158 -12769.317 Loop time of 5.10175 on 1 procs for 187 steps with 1808 atoms 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7005.18962187 -7094.709114 -7094.71578847 Force two-norm initial, final = 67.2397 0.3587 Force max component initial, final = 11.6477 0.0507793 Final line search alpha, max atom move = 0.587836 0.0298499 Iterations, force evaluations = 187 342 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9392 | 4.9392 | 4.9392 | 0.0 | 96.81 Neigh | 0.10158 | 0.10158 | 0.10158 | 0.0 | 1.99 Comm | 0.03946 | 0.03946 | 0.03946 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02156 | | | 0.42 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11806 ave 11806 max 11806 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: 403668 ave 403668 max 403668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403668 Ave neighs/atom = 223.268 Neighbor list builds = 4 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 : 187 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.402 | 6.402 | 6.402 Mbytes Step Temp E_pair E_mol TotEng Press Volume 187 0 -7094.7158 0 -7094.7158 -12769.317 20607.034 192 0 -7095.1847 0 -7095.1847 -2586.1747 20487.842 Loop time of 0.235316 on 1 procs for 5 steps with 1808 atoms 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7094.71578847 -7095.18449493 -7095.18472509 Force two-norm initial, final = 218.919 0.430493 Force max component initial, final = 183.063 0.0740449 Final line search alpha, max atom move = 0.000257209 1.9045e-05 Iterations, force evaluations = 5 7 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2325 | 0.2325 | 0.2325 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00068498 | 0.00068498 | 0.00068498 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002126 | | | 0.90 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11758 ave 11758 max 11758 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: 403264 ave 403264 max 403264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403264 Ave neighs/atom = 223.044 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 = 8.5097 ghost atom cutoff = 8.5097 binsize = 4.25485, bins = 9 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5097 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) = 6.539 | 6.539 | 6.539 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7095.1847 0 -7095.1847 -2586.1747 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11779 ave 11779 max 11779 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: 403784 ave 403784 max 403784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403784 Ave neighs/atom = 223.332 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) = 6.539 | 6.539 | 6.539 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 -7095.1847 -7095.1847 37.953326 107.57222 5.01818 -2586.1747 -2586.1747 0.079633142 -7764.3723 5.7685449 2.3474123 871.54664 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1808 atoms 157.3% 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11779 ave 11779 max 11779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 201892 ave 201892 max 201892 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403784 ave 403784 max 403784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403784 Ave neighs/atom = 223.332 Neighbor list builds = 0 Dangerous builds = 0 1808 -7095.1847250937 eV 2.34741231499915 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05