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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -47.687 0) to (16.859 47.687 3.6359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.31277 4.43576 3.6359 Created 690 atoms create_atoms CPU = 0.000740051 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.31277 4.43576 3.6359 Created 690 atoms create_atoms CPU = 0.000607967 secs 690 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 20 atoms, new total = 1360 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 21 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 12.68 | 12.68 | 12.68 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4001.6667 0 4001.6667 19182656 1 0 4001.6667 0 4001.6667 19182656 Loop time of 1.23496 on 1 procs for 1 steps with 1360 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 4001.66673716 4001.66673716 4001.66673716 Force two-norm initial, final = 196.498 196.498 Force max component initial, final = 27.2728 27.2728 Final line search alpha, max atom move = 2.13428e-13 5.82077e-12 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2297 | 1.2297 | 1.2297 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041275 | 0.0041275 | 0.0041275 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001162 | | | 0.09 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18992 ave 18992 max 18992 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: 1.02969e+06 ave 1.02969e+06 max 1.02969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1029692 Ave neighs/atom = 757.126 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) = 12.68 | 12.68 | 12.68 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 4001.6667 0 4001.6667 19182656 5846.204 2 0 4001.6667 0 4001.6667 19182656 5846.204 Loop time of 1.32079 on 1 procs for 1 steps with 1360 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 4001.66673716 4001.66673716 4001.66673716 Force two-norm initial, final = 99314 99314 Force max component initial, final = 70264.6 70264.6 Final line search alpha, max atom move = 8.28407e-19 5.82077e-14 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3069 | 1.3069 | 1.3069 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0038111 | 0.0038111 | 0.0038111 | 0.0 | 0.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01012 | | | 0.77 Nlocal: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18992 ave 18992 max 18992 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: 1.02969e+06 ave 1.02969e+06 max 1.02969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1029692 Ave neighs/atom = 757.126 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 21 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 12.19 | 12.19 | 12.19 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 4001.6667 0 4001.6667 19182656 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18992 ave 18992 max 18992 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: 1.02969e+06 ave 1.02969e+06 max 1.02969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1029692 Ave neighs/atom = 757.126 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) = 12.19 | 12.19 | 12.19 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 4001.6667 4001.6667 16.858992 95.374001 3.6359037 19182656 19182656 19234841 19056829 19256299 1.52794 390.15555 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1360 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: 1360 ave 1360 max 1360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 18992 ave 18992 max 18992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 514846 ave 514846 max 514846 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.02969e+06 ave 1.02969e+06 max 1.02969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1029692 Ave neighs/atom = 757.126 Neighbor list builds = 0 Dangerous builds = 0 1360 4001.66673716465 eV 1.52793995509873 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03