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 -42.9359 0) to (52.5811 42.9359 8.88783) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.00927 5.51987 5.92522 Created 1690 atoms create_atoms CPU = 0.000841856 secs 1690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.00927 5.51987 5.92522 Created 1690 atoms create_atoms CPU = 0.000706196 secs 1690 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 = 14 23 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 38 atoms, new total = 3342 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 = 14 23 3 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) = 6.614 | 6.614 | 6.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -13808.819 0 -13808.819 17476.78 987 0 -14171.201 0 -14171.201 -32996.345 Loop time of 20.0984 on 1 procs for 987 steps with 3342 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 = -13808.8185388 -14171.1869724 -14171.200616 Force two-norm initial, final = 131.957 0.377001 Force max component initial, final = 14.5726 0.0487239 Final line search alpha, max atom move = 1 0.0487239 Iterations, force evaluations = 987 1862 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.319 | 19.319 | 19.319 | 0.0 | 96.12 Neigh | 0.51731 | 0.51731 | 0.51731 | 0.0 | 2.57 Comm | 0.12598 | 0.12598 | 0.12598 | 0.0 | 0.63 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.136 | | | 0.68 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10301 ave 10301 max 10301 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: 500844 ave 500844 max 500844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 500844 Ave neighs/atom = 149.864 Neighbor list builds = 36 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 : 987 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 6.996 | 6.996 | 6.996 Mbytes Step Temp E_pair E_mol TotEng Press Volume 987 0 -14171.201 0 -14171.201 -32996.345 40130.688 1027 0 -14218.888 0 -14218.888 -31071.115 40215.269 Loop time of 0.466083 on 1 procs for 40 steps with 3342 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -14171.200616 -14218.886803 -14218.8880592 Force two-norm initial, final = 1977.73 3.15396 Force max component initial, final = 1566.95 0.935042 Final line search alpha, max atom move = 0.000143451 0.000134133 Iterations, force evaluations = 40 41 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43574 | 0.43574 | 0.43574 | 0.0 | 93.49 Neigh | 0.014991 | 0.014991 | 0.014991 | 0.0 | 3.22 Comm | 0.0027869 | 0.0027869 | 0.0027869 | 0.0 | 0.60 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01257 | | | 2.70 Nlocal: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10197 ave 10197 max 10197 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: 509360 ave 509360 max 509360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509360 Ave neighs/atom = 152.412 Neighbor list builds = 1 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 = 14 23 3 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) = 7.13 | 7.13 | 7.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -14218.888 0 -14218.888 -31071.115 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3342 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: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10078 ave 10078 max 10078 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: 515422 ave 515422 max 515422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515422 Ave neighs/atom = 154.226 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) = 7.13 | 7.13 | 7.13 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 -14218.888 -14218.888 50.804793 85.87187 9.2179717 -31071.115 -31071.115 21.442587 -93196.152 -38.635808 2.3687315 1441.6207 Loop time of 2.14577e-06 on 1 procs for 0 steps with 3342 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: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10078 ave 10078 max 10078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 257711 ave 257711 max 257711 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515422 ave 515422 max 515422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515422 Ave neighs/atom = 154.226 Neighbor list builds = 0 Dangerous builds = 0 3342 -14218.8880592445 eV 2.36873146355272 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:20