LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -50.9284 0) to (25.4626 50.9284 3.15825) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5256 3.5256 3.15825 Created 261 atoms create_atoms CPU = 0.000467062 secs 261 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5256 3.5256 3.15825 Created 261 atoms create_atoms CPU = 0.000232935 secs 261 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 25 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 1 atoms, new total = 521 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 6 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3102.1495 0 -3102.1495 94654.977 65 0 -3309.8048 0 -3309.8048 15658.858 Loop time of 0.846917 on 1 procs for 65 steps with 521 atoms 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3102.14950562 -3309.80156837 -3309.8048119 Force two-norm initial, final = 316.892 0.317697 Force max component initial, final = 136.483 0.0687293 Final line search alpha, max atom move = 0.891874 0.0612978 Iterations, force evaluations = 65 120 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81918 | 0.81918 | 0.81918 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024733 | 0.024733 | 0.024733 | 0.0 | 2.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003001 | | | 0.35 Nlocal: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6057 ave 6057 max 6057 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: 87432 ave 87432 max 87432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 87432 Ave neighs/atom = 167.816 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.509 | 4.509 | 4.509 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -3309.8048 0 -3309.8048 15658.858 8191.0692 132 0 -3315.2476 0 -3315.2476 493.88348 8236.2376 Loop time of 0.598328 on 1 procs for 67 steps with 521 atoms 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3309.8048119 -3315.24488145 -3315.24760683 Force two-norm initial, final = 134.942 11.7033 Force max component initial, final = 134.199 8.71787 Final line search alpha, max atom move = 0.00055532 0.00484121 Iterations, force evaluations = 67 69 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54217 | 0.54217 | 0.54217 | 0.0 | 90.61 Neigh | 0.023371 | 0.023371 | 0.023371 | 0.0 | 3.91 Comm | 0.021585 | 0.021585 | 0.021585 | 0.0 | 3.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0112 | | | 1.87 Nlocal: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5942 ave 5942 max 5942 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: 84740 ave 84740 max 84740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84740 Ave neighs/atom = 162.649 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.647 | 4.647 | 4.647 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3315.2476 0 -3315.2476 493.88348 Loop time of 9.53674e-07 on 1 procs for 0 steps with 521 atoms 314.6% 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: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 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: 83660 ave 83660 max 83660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83660 Ave neighs/atom = 160.576 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) = 4.647 | 4.647 | 4.647 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 -3315.2476 -3315.2476 26.900302 101.85688 3.0059471 493.88348 493.88348 1423.1652 -1555.6001 1614.0853 2.5969416 274.0296 Loop time of 1.90735e-06 on 1 procs for 0 steps with 521 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5930 ave 5930 max 5930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41830 ave 41830 max 41830 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 83660 ave 83660 max 83660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 83660 Ave neighs/atom = 160.576 Neighbor list builds = 0 Dangerous builds = 0 521 -3315.24760682925 eV 2.59694161843031 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01