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 = 3.62844 3.62844 3.62844 Created orthogonal box = (0 -39.0831 0) to (19.5398 39.0831 3.62844) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.71649 4.71649 3.62844 Created 233 atoms create_atoms CPU = 0.000201941 secs 233 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.71649 4.71649 3.62844 Created 233 atoms create_atoms CPU = 8.29697e-05 secs 233 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 = 6 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 466 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 = 6 21 1 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) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1877.8672 0 -1877.8672 66362.539 81 0 -1943.4748 0 -1943.4748 6458.2842 Loop time of 0.270011 on 1 procs for 81 steps with 466 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 = -1877.86720295 -1943.47301953 -1943.47479643 Force two-norm initial, final = 83.1001 0.142933 Force max component initial, final = 20.2734 0.0394075 Final line search alpha, max atom move = 1 0.0394075 Iterations, force evaluations = 81 154 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.26381 | 0.26381 | 0.26381 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0041168 | 0.0041168 | 0.0041168 | 0.0 | 1.52 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002087 | | | 0.77 Nlocal: 466 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4484 ave 4484 max 4484 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: 65952 ave 65952 max 65952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65952 Ave neighs/atom = 141.528 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 : 81 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.491 | 4.491 | 4.491 Mbytes Step Temp E_pair E_mol TotEng Press Volume 81 0 -1943.4748 0 -1943.4748 6458.2842 5541.9031 239 0 -1951.1117 0 -1951.1117 -14384.929 5615.7195 Loop time of 0.266753 on 1 procs for 158 steps with 466 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1943.47479643 -1951.11014139 -1951.11166778 Force two-norm initial, final = 162.569 3.07816 Force max component initial, final = 158.794 1.63343 Final line search alpha, max atom move = 0.000270149 0.000441269 Iterations, force evaluations = 158 175 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.25008 | 0.25008 | 0.25008 | 0.0 | 93.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.003978 | 0.003978 | 0.003978 | 0.0 | 1.49 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01269 | | | 4.76 Nlocal: 466 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 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: 68660 ave 68660 max 68660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68660 Ave neighs/atom = 147.339 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 = 5 21 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) = 4.617 | 4.617 | 4.617 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1951.1117 0 -1951.1117 -14384.929 Loop time of 9.53674e-07 on 1 procs for 0 steps with 466 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: 466 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 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: 69756 ave 69756 max 69756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69756 Ave neighs/atom = 149.691 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) = 4.617 | 4.617 | 4.617 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 -1951.1117 -1951.1117 18.670934 78.166293 3.8478652 -14384.929 -14384.929 -293.72096 -42366.865 -494.20152 2.3618298 381.10587 Loop time of 2.14577e-06 on 1 procs for 0 steps with 466 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: 466 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4534 ave 4534 max 4534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 34878 ave 34878 max 34878 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69756 ave 69756 max 69756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69756 Ave neighs/atom = 149.691 Neighbor list builds = 0 Dangerous builds = 0 466 -1951.11166777832 eV 2.36182977635956 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00