LAMMPS (24 Dec 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 = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 -51.612084 0.0000000) to (36.492699 51.612084 5.1100000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.7243450 4.5536885 5.1100000 Created 821 atoms create_atoms CPU = 0.001 seconds 821 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.7243450 4.5536885 5.1100000 Created 821 atoms create_atoms CPU = 0.009 seconds 821 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 30 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 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 13 atoms, new total = 1629 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.526 | 5.526 | 5.526 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5678.3794 0 -5678.3794 16928.009 39 0 -5746.4487 0 -5746.4487 3418.7573 Loop time of 3.53458 on 1 procs for 39 steps with 1629 atoms 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5678.37940105182 -5746.44417335378 -5746.44866249896 Force two-norm initial, final = 65.825862 0.20737790 Force max component initial, final = 10.521515 0.045900027 Final line search alpha, max atom move = 1.0000000 0.045900027 Iterations, force evaluations = 39 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5281 | 3.5281 | 3.5281 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0037286 | 0.0037286 | 0.0037286 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002739 | | | 0.08 Nlocal: 1629.00 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7973.00 ave 7973 max 7973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 216424.0 ave 216424 max 216424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216424 Ave neighs/atom = 132.85697 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:188) Setting up cg style minimization ... Unit style : metal Current step : 39 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.526 | 5.526 | 5.526 Mbytes Step Temp E_pair E_mol TotEng Press Volume 39 0 -5746.4487 0 -5746.4487 3418.7573 19249.005 42 0 -5746.5028 0 -5746.5028 208.1594 19292.678 Loop time of 0.330727 on 1 procs for 3 steps with 1629 atoms 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -5746.44866249896 -5746.50232078934 -5746.50280250352 Force two-norm initial, final = 61.384616 0.22113556 Force max component initial, final = 53.593894 0.045299687 Final line search alpha, max atom move = 0.00024252113 1.0986131e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32948 | 0.32948 | 0.32948 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002845 | 0.0002845 | 0.0002845 | 0.0 | 0.09 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009665 | | | 0.29 Nlocal: 1629.00 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7945.00 ave 7945 max 7945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215918.0 ave 215918 max 215918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215918 Ave neighs/atom = 132.54635 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 ghost atom cutoff = 7 binsize = 3.5, bins = 11 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.664 | 5.664 | 5.664 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5746.5028 0 -5746.5028 208.1594 Loop time of 2.00002e-06 on 1 procs for 0 steps with 1629 atoms 150.0% 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 | | 2e-06 | | |100.00 Nlocal: 1629.00 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7945.00 ave 7945 max 7945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215842.0 ave 215842 max 215842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215842 Ave neighs/atom = 132.49969 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) = 5.664 | 5.664 | 5.664 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 -5746.5028 -5746.5028 36.555503 103.22417 5.1127949 208.1594 208.1594 -2.1416677 628.62177 -2.001907 2.3021995 666.31422 Loop time of 2.60002e-06 on 1 procs for 0 steps with 1629 atoms 192.3% 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 | | 2.6e-06 | | |100.00 Nlocal: 1629.00 ave 1629 max 1629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7945.00 ave 7945 max 7945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 107921.0 ave 107921 max 107921 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 215842.0 ave 215842 max 215842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 215842 Ave neighs/atom = 132.49969 Neighbor list builds = 0 Dangerous builds = 0 1629 -5746.50280250352 eV 2.30219950449077 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04