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 = 3.31169 3.31169 3.31169 Created orthogonal box = (0 -38.3389 0) to (27.1073 38.3389 4.68343) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.25963 5.72172 4.68343 Created 538 atoms create_atoms CPU = 0.000221968 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.25963 5.72172 4.68343 Created 538 atoms create_atoms CPU = 0.000217915 secs 538 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 21 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 7.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1052 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.423 | 5.423 | 5.423 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4052.2097 0 -4052.2097 11721.014 240 0 -4120.7262 0 -4120.7262 160907.17 Loop time of 2.39644 on 1 procs for 240 steps with 1052 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4052.209688 -4120.7227811 -4120.72615067 Force two-norm initial, final = 45.5125 0.351688 Force max component initial, final = 14.4027 0.0417504 Final line search alpha, max atom move = 0.447598 0.0186874 Iterations, force evaluations = 240 469 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3412 | 2.3412 | 2.3412 | 0.0 | 97.70 Neigh | 0.020737 | 0.020737 | 0.020737 | 0.0 | 0.87 Comm | 0.021842 | 0.021842 | 0.021842 | 0.0 | 0.91 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01263 | | | 0.53 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7166 ave 7166 max 7166 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: 199956 ave 199956 max 199956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 199956 Ave neighs/atom = 190.072 Neighbor list builds = 4 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 : 240 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step Temp E_pair E_mol TotEng Press Volume 240 0 -4120.7262 0 -4120.7262 160907.17 9734.6518 846 0 -4213.2436 0 -4213.2436 8276.8952 11216.929 Loop time of 3.6717 on 1 procs for 606 steps with 1052 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 = -4120.72615067 -4213.2398067 -4213.24363486 Force two-norm initial, final = 1072.65 12.938 Force max component initial, final = 863.607 9.10017 Final line search alpha, max atom move = 0.000176636 0.00160742 Iterations, force evaluations = 606 710 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.53 | 3.53 | 3.53 | 0.0 | 96.14 Neigh | 0.013728 | 0.013728 | 0.013728 | 0.0 | 0.37 Comm | 0.028199 | 0.028199 | 0.028199 | 0.0 | 0.77 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.09979 | | | 2.72 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6279 ave 6279 max 6279 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: 177564 ave 177564 max 177564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177564 Ave neighs/atom = 168.787 Neighbor list builds = 3 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 = 7.5 ghost atom cutoff = 7.5 binsize = 3.75, bins = 7 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.5 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) = 5.173 | 5.173 | 5.173 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4213.2436 0 -4213.2436 8276.8952 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6323 ave 6323 max 6323 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: 179820 ave 179820 max 179820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179820 Ave neighs/atom = 170.932 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) = 5.173 | 5.173 | 5.173 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 -4213.2436 -4213.2436 25.657827 76.677736 5.7014431 8276.8952 8276.8952 1230.3221 22573.714 1026.6493 2.2585054 2079.0239 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6323 ave 6323 max 6323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 89910 ave 89910 max 89910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 179820 ave 179820 max 179820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179820 Ave neighs/atom = 170.932 Neighbor list builds = 0 Dangerous builds = 0 1052 -4213.2436348567 eV 2.25850540829457 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:06