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 = 3.615 3.615 3.615 Created orthogonal box = (0 -59.1837 0) to (41.8467 59.1837 5.11238) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.24577 5.74135 5.11238 Created 1080 atoms create_atoms CPU = 0.000835896 secs 1080 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.24577 5.74135 5.11238 Created 1080 atoms create_atoms CPU = 0.000695944 secs 1080 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 13 35 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 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 2144 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 13 35 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.627 | 5.627 | 5.627 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7461.727 0 -7461.727 20825.99 53 0 -7575.0713 0 -7575.0713 2618.2015 Loop time of 0.469491 on 1 procs for 53 steps with 2144 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7461.72698515 -7575.06495999 -7575.07129108 Force two-norm initial, final = 94.71 0.218299 Force max component initial, final = 11.8802 0.0142226 Final line search alpha, max atom move = 1 0.0142226 Iterations, force evaluations = 53 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44418 | 0.44418 | 0.44418 | 0.0 | 94.61 Neigh | 0.01468 | 0.01468 | 0.01468 | 0.0 | 3.13 Comm | 0.0060675 | 0.0060675 | 0.0060675 | 0.0 | 1.29 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004559 | | | 0.97 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9000 ave 9000 max 9000 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: 283920 ave 283920 max 283920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283920 Ave neighs/atom = 132.425 Neighbor list builds = 2 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 : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.627 | 5.627 | 5.627 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -7575.0713 0 -7575.0713 2618.2015 25323.062 56 0 -7575.1548 0 -7575.1548 698.59975 25357.928 Loop time of 0.0217409 on 1 procs for 3 steps with 2144 atoms 138.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7575.07129108 -7575.15169166 -7575.15476429 Force two-norm initial, final = 76.3509 5.03445 Force max component initial, final = 76.3038 4.933 Final line search alpha, max atom move = 7.45191e-05 0.000367603 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.020735 | 0.020735 | 0.020735 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026059 | 0.00026059 | 0.00026059 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007453 | | | 3.43 Nlocal: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9000 ave 9000 max 9000 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: 283888 ave 283888 max 283888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283888 Ave neighs/atom = 132.41 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 13 35 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 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) = 5.765 | 5.765 | 5.765 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7575.1548 0 -7575.1548 698.59975 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8986 ave 8986 max 8986 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: 283840 ave 283840 max 283840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283840 Ave neighs/atom = 132.388 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) = 5.765 | 5.765 | 5.765 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 -7575.1548 -7575.1548 41.93413 118.36743 5.1087412 698.59975 698.59975 312.33088 1721.5663 61.902099 2.3875799 1102.1246 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2144 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: 2144 ave 2144 max 2144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8986 ave 8986 max 8986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 141920 ave 141920 max 141920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 283840 ave 283840 max 283840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 283840 Ave neighs/atom = 132.388 Neighbor list builds = 0 Dangerous builds = 0 2144 -7575.15476428849 eV 2.3875798674674 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00