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 = 3.3024436 3.3024436 3.3024436 Created orthogonal box = (0.0000000 -34.323303 0.0000000) to (8.0893016 34.323303 4.6703605) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.3928677 5.7200000 4.6703605 Created 74 atoms create_atoms CPU = 0.000 seconds 74 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.3928677 5.7200000 4.6703605 Created 74 atoms create_atoms CPU = 0.000 seconds 74 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 3 21 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 6.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 5 atoms, new total = 143 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.377 | 4.377 | 4.377 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1040.1764 0 -1040.1764 20718.429 73 0 -1060.9421 0 -1060.9421 -1698.5357 Loop time of 0.282382 on 1 procs for 73 steps with 143 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 = -1040.17637456613 -1060.94111005702 -1060.94213799876 Force two-norm initial, final = 52.586072 0.10971865 Force max component initial, final = 28.341284 0.021882689 Final line search alpha, max atom move = 1.0000000 0.021882689 Iterations, force evaluations = 73 127 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.27955 | 0.27955 | 0.27955 | 0.0 | 99.00 Neigh | 0.0007782 | 0.0007782 | 0.0007782 | 0.0 | 0.28 Comm | 0.0012841 | 0.0012841 | 0.0012841 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007685 | | | 0.27 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1665.00 ave 1665 max 1665 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: 8624.00 ave 8624 max 8624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8624 Ave neighs/atom = 60.307692 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.378 | 4.378 | 4.378 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -1060.9421 0 -1060.9421 -1698.5357 2593.4656 74 0 -1060.9428 0 -1060.9428 -541.93148 2591.914 Loop time of 0.0071041 on 1 procs for 1 steps with 143 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 = -1060.94213799876 -1060.94213799876 -1060.94283339524 Force two-norm initial, final = 3.2411963 0.27868386 Force max component initial, final = 2.5985171 0.20281541 Final line search alpha, max atom move = 0.00038483488 7.8050444e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0069735 | 0.0069735 | 0.0069735 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.40 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001019 | | | 1.43 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1665.00 ave 1665 max 1665 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: 8486.00 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8486 Ave neighs/atom = 59.342657 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 = 6.6 ghost atom cutoff = 6.6 binsize = 3.3, bins = 3 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.6 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) = 4.516 | 4.516 | 4.516 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1060.9428 0 -1060.9428 -541.93148 Loop time of 2.09996e-06 on 1 procs for 0 steps with 143 atoms 142.9% 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 | | 2.1e-06 | | |100.00 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1665.00 ave 1665 max 1665 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: 8500.00 ave 8500 max 8500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8500 Ave neighs/atom = 59.440559 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) = 4.516 | 4.516 | 4.516 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 -1060.9428 -1060.9428 8.0872361 68.646605 4.6687583 -541.93148 -541.93148 125.33715 -1654.6877 -96.443895 2.5977468 161.52198 Loop time of 1.90001e-06 on 1 procs for 0 steps with 143 atoms 157.9% 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 | | 1.9e-06 | | |100.00 Nlocal: 143.000 ave 143 max 143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1665.00 ave 1665 max 1665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 4250.00 ave 4250 max 4250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8500.00 ave 8500 max 8500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8500 Ave neighs/atom = 59.440559 Neighbor list builds = 0 Dangerous builds = 0 143 -1060.94283339524 eV 2.59774684819963 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00