LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52152 3.52152 3.52152 Created orthogonal box = (0 -43.1332 0) to (4.98018 43.1332 6.09945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98018 5.75062 6.09945 Created 122 atoms create_atoms CPU = 0.00019598 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98018 5.75062 6.09945 Created 122 atoms create_atoms CPU = 0.000138044 secs 122 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 2 29 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 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 240 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 2 29 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.46 | 4.46 | 4.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1387.3688 0 -1387.3688 -167.34088 1 0 -1387.3693 0 -1387.3693 -168.17958 Loop time of 0.305578 on 1 procs for 1 steps with 240 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1387.3688151 -1387.3688151 -1387.36927497 Force two-norm initial, final = 0.105834 0.0349775 Force max component initial, final = 0.0323583 0.0105379 Final line search alpha, max atom move = 1 0.0105379 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.30548 | 0.30548 | 0.30548 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.7697e-05 | 5.7697e-05 | 5.7697e-05 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.339e-05 | | | 0.01 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726 ave 2726 max 2726 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: 20576 ave 20576 max 20576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20576 Ave neighs/atom = 85.7333 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) 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) = 4.46 | 4.46 | 4.46 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -1387.3693 0 -1387.3693 -168.17958 2620.4618 2 0 -1387.3693 0 -1387.3693 -74.640697 2620.3431 Loop time of 0.258381 on 1 procs for 1 steps with 240 atoms 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1387.36927497 -1387.36927497 -1387.36927909 Force two-norm initial, final = 0.252689 0.0392397 Force max component initial, final = 0.192008 0.015856 Final line search alpha, max atom move = 0.00520812 8.25801e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25821 | 0.25821 | 0.25821 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001299 | | | 0.05 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726 ave 2726 max 2726 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: 20504 ave 20504 max 20504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20504 Ave neighs/atom = 85.4333 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 = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 2 29 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 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) = 4.598 | 4.598 | 4.598 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1387.3693 0 -1387.3693 -74.640697 Loop time of 1.19209e-06 on 1 procs for 0 steps with 240 atoms 0.0% 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 | | 1.192e-06 | | |100.00 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726 ave 2726 max 2726 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: 20504 ave 20504 max 20504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20504 Ave neighs/atom = 85.4333 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) = 4.598 | 4.598 | 4.598 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 -1387.3693 -1387.3693 4.9800609 86.266357 6.0993288 -74.640697 -74.640697 -5.0013915 -228.61547 9.6947657 2.4896758 0.00025280101 Loop time of 1.90735e-06 on 1 procs for 0 steps with 240 atoms 0.0% 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2726 ave 2726 max 2726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 10252 ave 10252 max 10252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20504 ave 20504 max 20504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20504 Ave neighs/atom = 85.4333 Neighbor list builds = 0 Dangerous builds = 0 240 -692.914186159803 eV 2.48967580918902 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00