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 = 3.5200000 3.5200000 3.5200000 Created orthogonal box = (0.0000000 -46.701597 0.0000000) to (28.596615 46.701597 8.6222039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1993846 5.3065997 5.7481359 Created 1066 atoms create_atoms CPU = 0.001 seconds 1066 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1993846 5.3065997 5.7481359 Created 1066 atoms create_atoms CPU = 0.001 seconds 1066 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 = 10 32 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 26 atoms, new total = 2106 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 = 10 32 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) = 5.117 | 5.117 | 5.117 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9338.0232 0 -9338.0232 3936.3358 13 0 -9349.3269 0 -9349.3269 3676.1586 Loop time of 0.451013 on 1 procs for 13 steps with 2106 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -9338.0232252869 -9349.32182117268 -9349.32691188693 Force two-norm initial, final = 22.684100 0.13496934 Force max component initial, final = 2.7586137 0.011857255 Final line search alpha, max atom move = 1.0000000 0.011857255 Iterations, force evaluations = 13 25 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44881 | 0.44881 | 0.44881 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010436 | 0.0010436 | 0.0010436 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001159 | | | 0.26 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5998.00 ave 5998 max 5998 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: 163908.0 ave 163908 max 163908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163908 Ave neighs/atom = 77.829060 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 : 13 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.121 | 5.121 | 5.121 Mbytes Step Temp E_pair E_mol TotEng Press Volume 13 0 -9349.3269 0 -9349.3269 3676.1586 23030.038 14 0 -9349.3295 0 -9349.3295 2975.8458 23038.988 Loop time of 0.0406308 on 1 procs for 1 steps with 2106 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 = -9349.32691188694 -9349.32691188694 -9349.32948561842 Force two-norm initial, final = 16.835116 3.3884846 Force max component initial, final = 15.946124 3.2194517 Final line search alpha, max atom move = 6.2711165e-05 0.00020189557 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.04023 | 0.04023 | 0.04023 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.57e-05 | 9.57e-05 | 9.57e-05 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003054 | | | 0.75 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5998.00 ave 5998 max 5998 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: 163524.0 ave 163524 max 163524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163524 Ave neighs/atom = 77.646724 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 = 10 32 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) = 5.259 | 5.259 | 5.259 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -9349.3295 0 -9349.3295 2975.8458 Loop time of 2.30013e-06 on 1 procs for 0 steps with 2106 atoms 173.9% 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 | | 2.3e-06 | | |100.00 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5998.00 ave 5998 max 5998 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: 163524.0 ave 163524 max 163524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163524 Ave neighs/atom = 77.646724 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) = 5.259 | 5.259 | 5.259 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 -9349.3295 -9349.3295 28.599425 93.403194 8.6247074 2975.8458 2975.8458 -223.90899 9078.5132 72.93332 2.3449555 819.35407 Loop time of 2.20002e-06 on 1 procs for 0 steps with 2106 atoms 181.8% 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 | | 2.2e-06 | | |100.00 Nlocal: 2106.00 ave 2106 max 2106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5998.00 ave 5998 max 5998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 81762.0 ave 81762 max 81762 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163524.0 ave 163524 max 163524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163524 Ave neighs/atom = 77.646724 Neighbor list builds = 0 Dangerous builds = 0 2106 -9349.32948561842 eV 2.3449555428796 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00