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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -60.1985 0) to (30.0975 60.1985 3.52264) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.53524 4.53524 3.52264 Created 586 atoms create_atoms CPU = 0.000709057 secs 586 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.53524 4.53524 3.52264 Created 586 atoms create_atoms CPU = 0.000519991 secs 586 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 21 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1160 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4857.5998 0 -4857.5998 5295.0391 25 0 -4889.8566 0 -4889.8566 -4768.5971 Loop time of 1.20919 on 1 procs for 25 steps with 1160 atoms 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4857.59978967 -4889.85208515 -4889.85661196 Force two-norm initial, final = 40.9864 0.283782 Force max component initial, final = 9.61828 0.05254 Final line search alpha, max atom move = 1 0.05254 Iterations, force evaluations = 25 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1728 | 1.1728 | 1.1728 | 0.0 | 96.99 Neigh | 0.028562 | 0.028562 | 0.028562 | 0.0 | 2.36 Comm | 0.0057969 | 0.0057969 | 0.0057969 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002042 | | | 0.17 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17318 ave 17318 max 17318 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: 720604 ave 720604 max 720604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720604 Ave neighs/atom = 621.21 Neighbor list builds = 1 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.42 | 11.42 | 11.42 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -4889.8566 0 -4889.8566 -4768.5971 12764.799 29 0 -4889.9213 0 -4889.9213 -866.88989 12737.645 Loop time of 0.16448 on 1 procs for 4 steps with 1160 atoms 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4889.85661196 -4889.92126251 -4889.92130633 Force two-norm initial, final = 59.0726 0.968538 Force max component initial, final = 53.434 0.902713 Final line search alpha, max atom move = 0.000916864 0.000827665 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.16179 | 0.16179 | 0.16179 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00082803 | 0.00082803 | 0.00082803 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001857 | | | 1.13 Nlocal: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17340 ave 17340 max 17340 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: 720608 ave 720608 max 720608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720608 Ave neighs/atom = 621.214 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 10.93 | 10.93 | 10.93 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4889.9213 0 -4889.9213 -866.88989 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17340 ave 17340 max 17340 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: 721004 ave 721004 max 721004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721004 Ave neighs/atom = 621.555 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) = 10.93 | 10.93 | 10.93 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 -4889.9213 -4889.9213 30.019493 120.39693 3.5242798 -866.88989 -866.88989 -113.25162 -2465.2082 -22.2099 2.2379318 447.17599 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1160 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: 1160 ave 1160 max 1160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17340 ave 17340 max 17340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 360502 ave 360502 max 360502 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 721004 ave 721004 max 721004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 721004 Ave neighs/atom = 621.555 Neighbor list builds = 0 Dangerous builds = 0 1160 -4889.921306332 eV 2.23793184596544 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01