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 = 3.61481 3.61481 3.61481 Created orthogonal box = (0 -42.7747 0) to (52.3836 42.7747 8.85445) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9867 5.49913 5.90297 Created 1691 atoms create_atoms CPU = 0.000737906 secs 1691 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9867 5.49913 5.90297 Created 1691 atoms create_atoms CPU = 0.000607967 secs 1691 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 10 16 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 11.0375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 70 atoms, new total = 3312 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 10 16 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 14.95 | 14.95 | 14.95 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11611.888 0 -11611.888 -127.65358 62 0 -11680.284 0 -11680.284 -15291.299 Loop time of 4.2246 on 1 procs for 62 steps with 3312 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11611.888127 -11680.2753982 -11680.2842074 Force two-norm initial, final = 33.6481 0.234099 Force max component initial, final = 3.399 0.0216337 Final line search alpha, max atom move = 1 0.0216337 Iterations, force evaluations = 62 107 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1303 | 4.1303 | 4.1303 | 0.0 | 97.77 Neigh | 0.07191 | 0.07191 | 0.07191 | 0.0 | 1.70 Comm | 0.014048 | 0.014048 | 0.014048 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008355 | | | 0.20 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17443 ave 17443 max 17443 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: 1.5164e+06 ave 1.5164e+06 max 1.5164e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1516396 Ave neighs/atom = 457.849 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 : 62 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.96 | 14.96 | 14.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 62 0 -11680.284 0 -11680.284 -15291.299 39680.175 67 0 -11681.596 0 -11681.596 -4330.6696 39346.496 Loop time of 0.201773 on 1 procs for 5 steps with 3312 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11680.2842074 -11681.5886955 -11681.5957084 Force two-norm initial, final = 438.45 3.436 Force max component initial, final = 313.203 2.74803 Final line search alpha, max atom move = 3.84238e-05 0.000105589 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19937 | 0.19937 | 0.19937 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0006063 | 0.0006063 | 0.0006063 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001794 | | | 0.89 Nlocal: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17450 ave 17450 max 17450 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: 1.5157e+06 ave 1.5157e+06 max 1.5157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1515702 Ave neighs/atom = 457.639 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 = 11.0375 ghost atom cutoff = 11.0375 binsize = 5.51875, bins = 10 16 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0375 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) = 14.47 | 14.47 | 14.47 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11681.596 0 -11681.596 -4330.6696 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17478 ave 17478 max 17478 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: 1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519732 Ave neighs/atom = 458.856 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) = 14.47 | 14.47 | 14.47 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 -11681.596 -11681.596 52.170317 85.549324 8.8158869 -4330.6696 -4330.6696 111.44308 -13020.895 -82.557344 2.363359 1639.283 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3312 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: 3312 ave 3312 max 3312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17478 ave 17478 max 17478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 759866 ave 759866 max 759866 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.51973e+06 ave 1.51973e+06 max 1.51973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1519732 Ave neighs/atom = 458.856 Neighbor list builds = 0 Dangerous builds = 0 3312 -11681.5957084174 eV 2.36335904164746 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04