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 = 3.52 3.52 3.52 Created orthogonal box = (0 -37.5868 0) to (26.5754 37.5868 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.06106 5.93421 4.97803 Created 458 atoms create_atoms CPU = 0.000411987 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.06106 5.93421 4.97803 Created 458 atoms create_atoms CPU = 0.000289917 secs 458 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 23 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 904 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 23 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3957.0035 0 -3957.0035 19156.62 73 0 -4005.7704 0 -4005.7704 -7483.8472 Loop time of 0.32589 on 1 procs for 73 steps with 904 atoms 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3957.00346959 -4005.7670086 -4005.77042417 Force two-norm initial, final = 69.8609 0.231113 Force max component initial, final = 20.7621 0.0312307 Final line search alpha, max atom move = 1 0.0312307 Iterations, force evaluations = 73 131 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.31432 | 0.31432 | 0.31432 | 0.0 | 96.45 Neigh | 0.003469 | 0.003469 | 0.003469 | 0.0 | 1.06 Comm | 0.0045221 | 0.0045221 | 0.0045221 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003579 | | | 1.10 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5110 ave 5110 max 5110 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: 119132 ave 119132 max 119132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119132 Ave neighs/atom = 131.783 Neighbor list builds = 1 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.97 | 4.97 | 4.97 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -4005.7704 0 -4005.7704 -7483.8472 9944.9706 76 0 -4005.7993 0 -4005.7993 -5859.485 9935.8462 Loop time of 0.015002 on 1 procs for 3 steps with 904 atoms 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4005.77042417 -4005.799233 -4005.79926236 Force two-norm initial, final = 30.6039 0.258385 Force max component initial, final = 29.89 0.0466122 Final line search alpha, max atom move = 0.000965541 4.5006e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014166 | 0.014166 | 0.014166 | 0.0 | 94.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019288 | 0.00019288 | 0.00019288 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000643 | | | 4.29 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5135 ave 5135 max 5135 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: 119060 ave 119060 max 119060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119060 Ave neighs/atom = 131.704 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 8 23 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.108 | 5.108 | 5.108 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4005.7993 0 -4005.7993 -5859.485 Loop time of 1.90735e-06 on 1 procs for 0 steps with 904 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: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5135 ave 5135 max 5135 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: 119072 ave 119072 max 119072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119072 Ave neighs/atom = 131.717 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) = 5.108 | 5.108 | 5.108 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 -4005.7993 -4005.7993 26.597307 75.17367 4.9693713 -5859.485 -5859.485 -6.2615932 -17564.69 -7.5032466 2.31797 759.47683 Loop time of 9.53674e-07 on 1 procs for 0 steps with 904 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 | | 9.537e-07 | | |100.00 Nlocal: 904 ave 904 max 904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5135 ave 5135 max 5135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59536 ave 59536 max 59536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119072 ave 119072 max 119072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119072 Ave neighs/atom = 131.717 Neighbor list builds = 0 Dangerous builds = 0 904 -4005.79926236207 eV 2.31797001979265 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00