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 = 2.8636573 2.8636573 2.8636573 Created orthogonal box = (0.0000000 -28.924385 0.0000000) to (20.450604 28.924385 4.0498230) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.6089301 4.5367092 4.0498230 Created 205 atoms create_atoms CPU = 0.000 seconds 205 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.6089301 4.5367092 4.0498230 Created 205 atoms create_atoms CPU = 0.000 seconds 205 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 = 7 20 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 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 404 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 = 7 20 2 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) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1669.6601 0 -1669.6601 33402.083 77 0 -1720.6002 0 -1720.6002 -5608.0705 Loop time of 0.841124 on 1 procs for 77 steps with 404 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 = -1669.66014297711 -1720.59852240241 -1720.60015444775 Force two-norm initial, final = 94.181453 0.13722083 Force max component initial, final = 27.482461 0.046549152 Final line search alpha, max atom move = 1.0000000 0.046549152 Iterations, force evaluations = 77 141 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83425 | 0.83425 | 0.83425 | 0.0 | 99.18 Neigh | 0.0023318 | 0.0023318 | 0.0023318 | 0.0 | 0.28 Comm | 0.0026806 | 0.0026806 | 0.0026806 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001866 | | | 0.22 Nlocal: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2692.00 ave 2692 max 2692 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: 26152.0 ave 26152 max 26152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26152 Ave neighs/atom = 64.732673 Neighbor list builds = 2 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 : 77 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.439 | 4.439 | 4.439 Mbytes Step Temp E_pair E_mol TotEng Press Volume 77 0 -1720.6002 0 -1720.6002 -5608.0705 4791.1119 80 0 -1720.6203 0 -1720.6203 -1460.0862 4779.378 Loop time of 0.0388086 on 1 procs for 3 steps with 404 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 = -1720.60015444775 -1720.62022403562 -1720.62033439268 Force two-norm initial, final = 22.038727 0.14645808 Force max component initial, final = 18.319611 0.047073120 Final line search alpha, max atom move = 0.0012786199 6.0188629e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.038367 | 0.038367 | 0.038367 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 9.93e-05 | 9.93e-05 | 9.93e-05 | 0.0 | 0.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003428 | | | 0.88 Nlocal: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708.00 ave 2708 max 2708 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: 26108.0 ave 26108 max 26108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26108 Ave neighs/atom = 64.623762 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 = 7 20 2 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) = 4.577 | 4.577 | 4.577 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1720.6203 0 -1720.6203 -1460.0862 Loop time of 2.10013e-06 on 1 procs for 0 steps with 404 atoms 142.8% 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 | | 2.1e-06 | | |100.00 Nlocal: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708.00 ave 2708 max 2708 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: 26112.0 ave 26112 max 26112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26112 Ave neighs/atom = 64.633663 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) = 4.577 | 4.577 | 4.577 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 -1720.6203 -1720.6203 20.434913 57.84877 4.0430068 -1460.0862 -1460.0862 -9.605978 -4371.4429 0.79034851 2.2746699 368.35122 Loop time of 2.2999e-06 on 1 procs for 0 steps with 404 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: 404.000 ave 404 max 404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2708.00 ave 2708 max 2708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13056.0 ave 13056 max 13056 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26112.0 ave 26112 max 26112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26112 Ave neighs/atom = 64.633663 Neighbor list builds = 0 Dangerous builds = 0 404 -1720.62033439268 eV 2.27466987315255 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00