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 = 2.86 2.86 2.86 Created orthogonal box = (0 -41.6451 0) to (20.8211 41.6451 2.86) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.53566 3.53566 2.86 Created 213 atoms create_atoms CPU = 0.000185966 secs 213 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.53566 3.53566 2.86 Created 213 atoms create_atoms CPU = 6.48499e-05 secs 213 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 24 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 7.18 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 2 atoms, new total = 424 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1701.8727 0 -1701.8727 82776.903 547 0 -1819.8068 0 -1819.8068 42801.897 Loop time of 1.68174 on 1 procs for 547 steps with 424 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 = -1701.87267618 -1819.80527007 -1819.80677976 Force two-norm initial, final = 142.569 0.208734 Force max component initial, final = 41.6613 0.079272 Final line search alpha, max atom move = 0.880799 0.0698226 Iterations, force evaluations = 547 1087 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6316 | 1.6316 | 1.6316 | 0.0 | 97.02 Neigh | 0.0034878 | 0.0034878 | 0.0034878 | 0.0 | 0.21 Comm | 0.032323 | 0.032323 | 0.032323 | 0.0 | 1.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01429 | | | 0.85 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4622 ave 4622 max 4622 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: 56698 ave 56698 max 56698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56698 Ave neighs/atom = 133.722 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 : 547 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.473 | 4.473 | 4.473 Mbytes Step Temp E_pair E_mol TotEng Press Volume 547 0 -1819.8068 0 -1819.8068 42801.897 4959.7896 683 0 -1846.3382 0 -1846.3382 34078.159 4947.4937 Loop time of 0.211209 on 1 procs for 136 steps with 424 atoms 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1819.80677976 -1846.33673481 -1846.33817716 Force two-norm initial, final = 486.739 3.76822 Force max component initial, final = 369.187 1.63751 Final line search alpha, max atom move = 0.000327899 0.000536938 Iterations, force evaluations = 136 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19468 | 0.19468 | 0.19468 | 0.0 | 92.17 Neigh | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.78 Comm | 0.0035884 | 0.0035884 | 0.0035884 | 0.0 | 1.70 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01128 | | | 5.34 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4685 ave 4685 max 4685 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: 57470 ave 57470 max 57470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57470 Ave neighs/atom = 135.542 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 = 7.18 ghost atom cutoff = 7.18 binsize = 3.59, bins = 7 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.18 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) = 4.613 | 4.613 | 4.613 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1846.3382 0 -1846.3382 34078.159 Loop time of 9.53674e-07 on 1 procs for 0 steps with 424 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: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 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: 58152 ave 58152 max 58152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58152 Ave neighs/atom = 137.151 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) = 4.613 | 4.613 | 4.613 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 -1846.3382 -1846.3382 22.396347 83.290143 2.6522499 34078.159 34078.159 -537.68672 103263.93 -491.76609 2.3293923 1484.8721 Loop time of 1.19209e-06 on 1 procs for 0 steps with 424 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 | | 1.192e-06 | | |100.00 Nlocal: 424 ave 424 max 424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4751 ave 4751 max 4751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29076 ave 29076 max 29076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58152 ave 58152 max 58152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58152 Ave neighs/atom = 137.151 Neighbor list builds = 0 Dangerous builds = 0 424 -1846.33817715937 eV 2.32939234978341 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01