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 = 3.6110986 3.6110986 3.6110986 Created orthogonal box = (0.0000000 -37.877132 0.0000000) to (46.385401 37.877132 8.8453489) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.9035965 5.5088758 5.8968993 Created 1321 atoms create_atoms CPU = 0.001 seconds 1321 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.9035965 5.5088758 5.8968993 Created 1321 atoms create_atoms CPU = 0.001 seconds 1321 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 26 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 43 atoms, new total = 2599 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 26 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10915.2 0 -10915.2 -3617.583 363 0 -11035.774 0 -11035.774 -23279.89 Loop time of 27.0144 on 1 procs for 363 steps with 2599 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 = -10915.1998144359 -11035.7649508655 -11035.774300448 Force two-norm initial, final = 45.414227 0.27134201 Force max component initial, final = 10.683022 0.043248829 Final line search alpha, max atom move = 1.0000000 0.043248829 Iterations, force evaluations = 363 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.867 | 26.867 | 26.867 | 0.0 | 99.46 Neigh | 0.085767 | 0.085767 | 0.085767 | 0.0 | 0.32 Comm | 0.027609 | 0.027609 | 0.027609 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.03362 | | | 0.12 Nlocal: 2599.00 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6363.00 ave 6363 max 6363 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: 181084.0 ave 181084 max 181084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181084 Ave neighs/atom = 69.674490 Neighbor list builds = 12 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 : 363 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.555 | 5.555 | 5.555 Mbytes Step Temp E_pair E_mol TotEng Press Volume 363 0 -11035.774 0 -11035.774 -23279.89 31081.6 375 0 -11038.813 0 -11038.813 -4806.6931 30739.546 Loop time of 0.611157 on 1 procs for 12 steps with 2599 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 = -11035.774300448 -11038.8123145294 -11038.8128251944 Force two-norm initial, final = 608.70765 0.71457094 Force max component initial, final = 549.49531 0.074616802 Final line search alpha, max atom move = 0.00012066494 9.0036317e-06 Iterations, force evaluations = 12 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60761 | 0.60761 | 0.60761 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0005891 | 0.0005891 | 0.0005891 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002961 | | | 0.48 Nlocal: 2599.00 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6347.00 ave 6347 max 6347 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: 180946.0 ave 180946 max 180946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180946 Ave neighs/atom = 69.621393 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 16 26 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 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) = 5.310 | 5.310 | 5.310 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11038.813 0 -11038.813 -4806.6931 Loop time of 2.00002e-06 on 1 procs for 0 steps with 2599 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: 2599.00 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6377.00 ave 6377 max 6377 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: 181798.0 ave 181798 max 181798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181798 Ave neighs/atom = 69.949211 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) = 5.310 | 5.310 | 5.310 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 -11038.813 -11038.813 45.88528 75.754265 8.8433534 -4806.6931 -4806.6931 1.7807998 -14421.394 -0.46649527 2.3837912 14061.072 Loop time of 2.50002e-06 on 1 procs for 0 steps with 2599 atoms 160.0% 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 | | 2.5e-06 | | |100.00 Nlocal: 2599.00 ave 2599 max 2599 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6377.00 ave 6377 max 6377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90899.0 ave 90899 max 90899 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 181798.0 ave 181798 max 181798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 181798 Ave neighs/atom = 69.949211 Neighbor list builds = 0 Dangerous builds = 0 2599 -11038.8128251944 eV 2.38379124945712 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:27