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 = 4.04093 4.04093 4.04093 Created orthogonal box = (0 -74.515 0) to (37.2555 74.515 4.04093) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6979 5.6979 4.04093 Created 682 atoms create_atoms CPU = 0.00041008 secs 682 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6979 5.6979 4.04093 Created 682 atoms create_atoms CPU = 0.000225067 secs 682 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 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 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 1356 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 5.932 | 5.932 | 5.932 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5260.2913 0 -5260.2913 5097.446 66 0 -5289.2491 0 -5289.2491 -185.23859 Loop time of 1.23492 on 1 procs for 66 steps with 1356 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5260.29126337 -5289.24484986 -5289.24913354 Force two-norm initial, final = 22.6251 0.166801 Force max component initial, final = 5.86345 0.0459136 Final line search alpha, max atom move = 1 0.0459136 Iterations, force evaluations = 66 121 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2117 | 1.2117 | 1.2117 | 0.0 | 98.12 Neigh | 0.009129 | 0.009129 | 0.009129 | 0.0 | 0.74 Comm | 0.0097969 | 0.0097969 | 0.0097969 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00434 | | | 0.35 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11642 ave 11642 max 11642 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: 334608 ave 334608 max 334608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334608 Ave neighs/atom = 246.761 Neighbor list builds = 1 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 : 66 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.932 | 5.932 | 5.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 66 0 -5289.2491 0 -5289.2491 -185.23859 22435.994 67 0 -5289.2507 0 -5289.2507 213.591 22425.018 Loop time of 0.028271 on 1 procs for 1 steps with 1356 atoms 106.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5289.24913354 -5289.24913354 -5289.25074785 Force two-norm initial, final = 9.20067 0.581617 Force max component initial, final = 7.34641 0.425143 Final line search alpha, max atom move = 0.000136121 5.78709e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.027551 | 0.027551 | 0.027551 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00019407 | 0.00019407 | 0.00019407 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005262 | | | 1.86 Nlocal: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11632 ave 11632 max 11632 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: 334304 ave 334304 max 334304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334304 Ave neighs/atom = 246.537 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 = 10 ghost atom cutoff = 10 binsize = 5, bins = 8 30 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 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) = 6.07 | 6.07 | 6.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5289.2507 0 -5289.2507 213.591 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11632 ave 11632 max 11632 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: 334328 ave 334328 max 334328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334328 Ave neighs/atom = 246.555 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) = 6.07 | 6.07 | 6.07 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 -5289.2507 -5289.2507 37.245107 149.03009 4.0400768 213.591 213.591 -25.705842 636.11046 30.368386 2.5762995 197.3955 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1356 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: 1356 ave 1356 max 1356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11632 ave 11632 max 11632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 167164 ave 167164 max 167164 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334328 ave 334328 max 334328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334328 Ave neighs/atom = 246.555 Neighbor list builds = 0 Dangerous builds = 0 1356 -5289.25074784623 eV 2.57629948536212 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01