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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -41.3938 0) to (6.33654 41.3938 8.96123) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.33654 5.17377 5.97415 Created 198 atoms create_atoms CPU = 0.000228167 secs 198 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.33654 5.17377 5.97415 Created 198 atoms create_atoms CPU = 0.000105858 secs 198 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 23 3 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 17 atoms, new total = 379 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 23 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.513 | 4.513 | 4.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1454.1605 0 -1454.1605 6467.4877 554 0 -1491.9823 0 -1491.9823 -80793.641 Loop time of 1.5633 on 1 procs for 554 steps with 379 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1454.16047965 -1491.98090163 -1491.98234768 Force two-norm initial, final = 35.2507 0.0996969 Force max component initial, final = 6.35436 0.0189313 Final line search alpha, max atom move = 1 0.0189313 Iterations, force evaluations = 554 1092 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5114 | 1.5114 | 1.5114 | 0.0 | 96.68 Neigh | 0.01648 | 0.01648 | 0.01648 | 0.0 | 1.05 Comm | 0.023677 | 0.023677 | 0.023677 | 0.0 | 1.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01175 | | | 0.75 Nlocal: 379 ave 379 max 379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3502 ave 3502 max 3502 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: 50304 ave 50304 max 50304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50304 Ave neighs/atom = 132.728 Neighbor list builds = 10 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 : 554 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.514 | 4.514 | 4.514 Mbytes Step Temp E_pair E_mol TotEng Press Volume 554 0 -1491.9823 0 -1491.9823 -80793.641 4700.9421 610 0 -1499.4836 0 -1499.4836 -15886.043 4476.0739 Loop time of 0.0927329 on 1 procs for 56 steps with 379 atoms 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1491.98234768 -1499.48241561 -1499.48362513 Force two-norm initial, final = 335.01 2.36981 Force max component initial, final = 298.582 1.8901 Final line search alpha, max atom move = 0.00025622 0.000484279 Iterations, force evaluations = 56 60 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.087153 | 0.087153 | 0.087153 | 0.0 | 93.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0012918 | 0.0012918 | 0.0012918 | 0.0 | 1.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004288 | | | 4.62 Nlocal: 379 ave 379 max 379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3493 ave 3493 max 3493 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: 50302 ave 50302 max 50302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50302 Ave neighs/atom = 132.723 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 2 23 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.652 | 4.652 | 4.652 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1499.4836 0 -1499.4836 -15886.043 Loop time of 2.14577e-06 on 1 procs for 0 steps with 379 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: 379 ave 379 max 379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3607 ave 3607 max 3607 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: 53782 ave 53782 max 53782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53782 Ave neighs/atom = 141.905 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) = 4.652 | 4.652 | 4.652 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 -1499.4836 -1499.4836 6.3314879 82.787568 8.5393801 -15886.043 -15886.043 676.00539 -48447.603 113.4689 2.2720421 1055.7808 Loop time of 1.19209e-06 on 1 procs for 0 steps with 379 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: 379 ave 379 max 379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3607 ave 3607 max 3607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 26891 ave 26891 max 26891 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 53782 ave 53782 max 53782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 53782 Ave neighs/atom = 141.905 Neighbor list builds = 0 Dangerous builds = 0 379 -1499.48362513078 eV 2.27204209921326 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01