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 = 3.62843 3.62843 3.62843 Created orthogonal box = (0 -54.7917 0) to (38.741 54.7917 5.13137) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.117 5.28657 5.13137 Created 916 atoms create_atoms CPU = 0.000524998 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.117 5.28657 5.13137 Created 916 atoms create_atoms CPU = 0.000319958 secs 916 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 30 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 36 atoms, new total = 1796 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.584 | 5.584 | 5.584 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7469.8974 0 -7469.8974 -799.94569 507 0 -7628.1176 0 -7628.1176 -39722.677 Loop time of 5.29115 on 1 procs for 507 steps with 1796 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7469.89736763 -7628.11006505 -7628.11755693 Force two-norm initial, final = 30.0411 0.309084 Force max component initial, final = 7.01223 0.0667861 Final line search alpha, max atom move = 0.92759 0.0619501 Iterations, force evaluations = 507 868 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.0616 | 5.0616 | 5.0616 | 0.0 | 95.66 Neigh | 0.12857 | 0.12857 | 0.12857 | 0.0 | 2.43 Comm | 0.061034 | 0.061034 | 0.061034 | 0.0 | 1.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03995 | | | 0.76 Nlocal: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9331 ave 9331 max 9331 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: 275800 ave 275800 max 275800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275800 Ave neighs/atom = 153.563 Neighbor list builds = 18 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 : 507 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.584 | 5.584 | 5.584 Mbytes Step Temp E_pair E_mol TotEng Press Volume 507 0 -7628.1176 0 -7628.1176 -39722.677 21784.596 542 0 -7650.3501 0 -7650.3501 8060.9831 21064.387 Loop time of 0.227087 on 1 procs for 35 steps with 1796 atoms 101.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7628.11755693 -7650.34990627 -7650.35014386 Force two-norm initial, final = 1275.99 2.54499 Force max component initial, final = 1233.54 0.993083 Final line search alpha, max atom move = 0.000348334 0.000345924 Iterations, force evaluations = 35 37 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.21723 | 0.21723 | 0.21723 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0020971 | 0.0020971 | 0.0020971 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007762 | | | 3.42 Nlocal: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9328 ave 9328 max 9328 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: 275816 ave 275816 max 275816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 275816 Ave neighs/atom = 153.572 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.723 | 5.723 | 5.723 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7650.3501 0 -7650.3501 8060.9831 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1796 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: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9687 ave 9687 max 9687 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: 288760 ave 288760 max 288760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288760 Ave neighs/atom = 160.78 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) = 5.723 | 5.723 | 5.723 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 -7650.3501 -7650.3501 38.77166 109.58341 4.957807 8060.9831 8060.9831 -75.594535 24321.845 -63.301397 2.3420862 5856.1024 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1796 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: 1796 ave 1796 max 1796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9687 ave 9687 max 9687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 144380 ave 144380 max 144380 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288760 ave 288760 max 288760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288760 Ave neighs/atom = 160.78 Neighbor list builds = 0 Dangerous builds = 0 1796 -7650.34971566473 eV 2.34208623997638 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05