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 = 3.61496 3.61496 3.61496 Created orthogonal box = (0 -56.932 0) to (34.8614 56.932 8.85481) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.62281 5.5092 5.9032 Created 1494 atoms create_atoms CPU = 0.00047493 secs 1494 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.62281 5.5092 5.9032 Created 1494 atoms create_atoms CPU = 0.000396967 secs 1494 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 30 3 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 7.71575 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 2952 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 30 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 6.95 | 6.95 | 6.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10384.257 0 -10384.257 1327.6587 19 0 -10427.157 0 -10427.157 -3183.911 Loop time of 0.333887 on 1 procs for 19 steps with 2952 atoms 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10384.2567088 -10427.1480881 -10427.1570852 Force two-norm initial, final = 46.4809 0.318407 Force max component initial, final = 8.94732 0.0353469 Final line search alpha, max atom move = 1 0.0353469 Iterations, force evaluations = 19 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32969 | 0.32969 | 0.32969 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.002084 | 0.002084 | 0.002084 | 0.0 | 0.62 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002109 | | | 0.63 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10311 ave 10311 max 10311 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: 513072 ave 513072 max 513072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513072 Ave neighs/atom = 173.805 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.95 | 6.95 | 6.95 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -10427.157 0 -10427.157 -3183.911 35148.812 22 0 -10427.271 0 -10427.271 -330.91467 35076.429 Loop time of 0.0639238 on 1 procs for 3 steps with 2952 atoms 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10427.1570852 -10427.2682444 -10427.2712505 Force two-norm initial, final = 108.739 0.381375 Force max component initial, final = 100.949 0.176752 Final line search alpha, max atom move = 5.48032e-05 9.68659e-06 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.062192 | 0.062192 | 0.062192 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035691 | 0.00035691 | 0.00035691 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001375 | | | 2.15 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10347 ave 10347 max 10347 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: 504780 ave 504780 max 504780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 504780 Ave neighs/atom = 170.996 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 = 7.71575 ghost atom cutoff = 7.71575 binsize = 3.85788, bins = 10 30 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.71575 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) = 7.088 | 7.088 | 7.088 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10427.271 0 -10427.271 -330.91467 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2952 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: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10347 ave 10347 max 10347 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: 505452 ave 505452 max 505452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505452 Ave neighs/atom = 171.224 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) = 7.088 | 7.088 | 7.088 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 -10427.271 -10427.271 34.863238 113.86409 8.8361049 -330.91467 -330.91467 4.8218909 -1005.6223 8.056421 2.3332735 965.63162 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2952 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 | | 2.146e-06 | | |100.00 Nlocal: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10347 ave 10347 max 10347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 252726 ave 252726 max 252726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 505452 ave 505452 max 505452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 505452 Ave neighs/atom = 171.224 Neighbor list builds = 0 Dangerous builds = 0 2952 -10427.2712504633 eV 2.33327345080594 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00