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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -63.8245 0) to (36.847 63.8245 6.25816) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.66877 5.72752 6.25816 Created 1252 atoms create_atoms CPU = 0.00232887 secs 1252 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.66877 5.72752 6.25816 Created 1252 atoms create_atoms CPU = 0.00228786 secs 1252 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 25 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 2480 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 12.45 | 12.45 | 12.45 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8504.0881 0 -8504.0881 9186.6658 68 0 -8624.1528 0 -8624.1528 -4742.4424 Loop time of 4.59683 on 1 procs for 68 steps with 2480 atoms 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8504.08812849 -8624.14479456 -8624.15277077 Force two-norm initial, final = 90.0556 0.354734 Force max component initial, final = 17.325 0.0446885 Final line search alpha, max atom move = 1 0.0446885 Iterations, force evaluations = 68 122 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4706 | 4.4706 | 4.4706 | 0.0 | 97.25 Neigh | 0.097403 | 0.097403 | 0.097403 | 0.0 | 2.12 Comm | 0.018372 | 0.018372 | 0.018372 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01043 | | | 0.23 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17130 ave 17130 max 17130 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: 947480 ave 947480 max 947480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 947480 Ave neighs/atom = 382.048 Neighbor list builds = 2 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 : 68 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.45 | 12.45 | 12.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 68 0 -8624.1528 0 -8624.1528 -4742.4424 29435.165 70 0 -8624.1864 0 -8624.1864 -2776.3628 29391.531 Loop time of 0.185738 on 1 procs for 2 steps with 2480 atoms 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8624.15277077 -8624.18598036 -8624.18640703 Force two-norm initial, final = 62.5822 0.522285 Force max component initial, final = 50.0917 0.374829 Final line search alpha, max atom move = 0.000230142 8.62639e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18305 | 0.18305 | 0.18305 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066257 | 0.00066257 | 0.00066257 | 0.0 | 0.36 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002022 | | | 1.09 Nlocal: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17088 ave 17088 max 17088 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: 948544 ave 948544 max 948544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 948544 Ave neighs/atom = 382.477 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 8 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 11.96 | 11.96 | 11.96 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8624.1864 0 -8624.1864 -2776.3628 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2480 atoms 314.6% 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17094 ave 17094 max 17094 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: 949048 ave 949048 max 949048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 949048 Ave neighs/atom = 382.681 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) = 11.96 | 11.96 | 11.96 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 -8624.1864 -8624.1864 36.811732 127.64907 6.2548703 -2776.3628 -2776.3628 20.412915 -8347.3921 -2.1093114 2.31821 1126.9086 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2480 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: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17094 ave 17094 max 17094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 474524 ave 474524 max 474524 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 949048 ave 949048 max 949048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 949048 Ave neighs/atom = 382.681 Neighbor list builds = 0 Dangerous builds = 0 2480 -8624.18640702911 eV 2.31821000982947 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05