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 = 3.16926 3.16926 3.16926 Created orthogonal box = (0 -31.6958 0) to (4.48201 31.6958 4.48201) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.48201 3.16926 4.48201 Created 42 atoms create_atoms CPU = 0.000143051 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.48201 3.16926 4.48201 Created 42 atoms create_atoms CPU = 2.7895e-05 secs 42 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 = 2 20 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 80 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 2 20 2 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) = 4.37 | 4.37 | 4.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -868.07042 0 -868.07042 -256.64522 1 0 -868.07072 0 -868.07072 -257.36453 Loop time of 0.085104 on 1 procs for 1 steps with 80 atoms 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -868.070422696 -868.070422696 -868.070715922 Force two-norm initial, final = 0.102026 0.0318413 Force max component initial, final = 0.0453528 0.0147855 Final line search alpha, max atom move = 1 0.0147855 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.085037 | 0.085037 | 0.085037 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5749e-05 | 2.5749e-05 | 2.5749e-05 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.148e-05 | | | 0.05 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1121 ave 1121 max 1121 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: 5120 ave 5120 max 5120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5120 Ave neighs/atom = 64 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.37 | 4.37 | 4.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -868.07072 0 -868.07072 -257.36453 1273.4339 2 0 -868.07072 0 -868.07072 -120.99576 1273.3665 Loop time of 0.102973 on 1 procs for 1 steps with 80 atoms 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -868.070715922 -868.070715922 -868.070719366 Force two-norm initial, final = 0.180573 0.0321822 Force max component initial, final = 0.125684 0.0147482 Final line search alpha, max atom move = 0.00795649 0.000117344 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10283 | 0.10283 | 0.10283 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.3603e-05 | 2.3603e-05 | 2.3603e-05 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001163 | | | 0.11 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1121 ave 1121 max 1121 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: 5120 ave 5120 max 5120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5120 Ave neighs/atom = 64 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 = 2 20 2 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) = 4.508 | 4.508 | 4.508 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -868.07072 0 -868.07072 -120.99576 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1121 ave 1121 max 1121 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: 5120 ave 5120 max 5120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5120 Ave neighs/atom = 64 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) = 4.508 | 4.508 | 4.508 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 -868.07072 -868.07072 4.4818897 63.391508 4.4818897 -120.99576 -120.99576 4.5446719 -372.07664 4.5446719 2.7445147 3.9286676e-05 Loop time of 1.90735e-06 on 1 procs for 0 steps with 80 atoms 104.9% 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1121 ave 1121 max 1121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5120 ave 5120 max 5120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5120 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 80 -439.702263881849 eV 2.74451465465136 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00