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 = 3.61105 3.61105 3.61105 Created orthogonal box = (0 -54.5293 0) to (38.5555 54.5293 5.1068) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.08771 6.21784 5.1068 Created 916 atoms create_atoms CPU = 0.00220084 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.08771 6.21784 5.1068 Created 916 atoms create_atoms CPU = 0.00200796 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 22 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 10.319 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 22 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 11.11 | 11.11 | 11.11 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7424.8733 0 -7424.8733 3604.7258 136 0 -7491.8248 0 -7491.8248 -11161.427 Loop time of 6.14566 on 1 procs for 136 steps with 1808 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 = -7424.87334696 -7491.81781835 -7491.82481701 Force two-norm initial, final = 48.0564 0.369888 Force max component initial, final = 8.64097 0.0421852 Final line search alpha, max atom move = 1 0.0421852 Iterations, force evaluations = 136 264 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0395 | 6.0395 | 6.0395 | 0.0 | 98.27 Neigh | 0.052306 | 0.052306 | 0.052306 | 0.0 | 0.85 Comm | 0.037068 | 0.037068 | 0.037068 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01676 | | | 0.27 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15538 ave 15538 max 15538 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: 685952 ave 685952 max 685952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685952 Ave neighs/atom = 379.398 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 : 136 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.11 | 11.11 | 11.11 Mbytes Step Temp E_pair E_mol TotEng Press Volume 136 0 -7491.8248 0 -7491.8248 -11161.427 21473.085 138 0 -7491.8477 0 -7491.8477 -9497.8147 21451.907 Loop time of 0.132051 on 1 procs for 2 steps with 1808 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 = -7491.82481701 -7491.84610929 -7491.84774938 Force two-norm initial, final = 46.6923 0.371436 Force max component initial, final = 45.1569 0.0446174 Final line search alpha, max atom move = 9.95847e-05 4.44321e-06 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12947 | 0.12947 | 0.12947 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071502 | 0.00071502 | 0.00071502 | 0.0 | 0.54 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001869 | | | 1.42 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15528 ave 15528 max 15528 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: 687384 ave 687384 max 687384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687384 Ave neighs/atom = 380.19 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 = 10.319 ghost atom cutoff = 10.319 binsize = 5.1595, bins = 8 22 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.319 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) = 11.01 | 11.01 | 11.01 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7491.8477 0 -7491.8477 -9497.8147 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: 15528 ave 15528 max 15528 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: 687560 ave 687560 max 687560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687560 Ave neighs/atom = 380.288 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) = 11.01 | 11.01 | 11.01 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 -7491.8477 -7491.8477 38.556896 109.05857 5.1015724 -9497.8147 -9497.8147 -1.1416894 -28492.533 0.2304539 2.3701491 1071.1125 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: 15528 ave 15528 max 15528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 343780 ave 343780 max 343780 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 687560 ave 687560 max 687560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687560 Ave neighs/atom = 380.288 Neighbor list builds = 0 Dangerous builds = 0 1808 -7491.84774938102 eV 2.37014913122721 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06