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 = 3.5213917 3.5213917 3.5213917 Created orthogonal box = (0.0000000 -43.560732 0.0000000) to (20.533066 43.560732 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0391370 5.9784406 4.9800000 Created 411 atoms create_atoms CPU = 0.002 seconds 411 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0391370 5.9784406 4.9800000 Created 411 atoms create_atoms CPU = 0.001 seconds 411 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 26 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 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 815 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 4.961 | 4.961 | 4.961 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3552.4127 0 -3552.4127 30322.584 49 0 -3611.3297 0 -3611.3297 8431.28 Loop time of 2.90352 on 1 procs for 49 steps with 815 atoms 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3552.4126927658 -3611.32623519323 -3611.32970751593 Force two-norm initial, final = 85.963116 0.20157390 Force max component initial, final = 18.373954 0.046256602 Final line search alpha, max atom move = 1.0000000 0.046256602 Iterations, force evaluations = 49 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8955 | 2.8955 | 2.8955 | 0.0 | 99.72 Neigh | 0.0031006 | 0.0031006 | 0.0031006 | 0.0 | 0.11 Comm | 0.0029803 | 0.0029803 | 0.0029803 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001973 | | | 0.07 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5037.00 ave 5037 max 5037 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: 107928.0 ave 107928 max 107928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 107928 Ave neighs/atom = 132.42699 Neighbor list builds = 1 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.961 | 4.961 | 4.961 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -3611.3297 0 -3611.3297 8431.28 8908.5763 51 0 -3611.3658 0 -3611.3658 3932.0505 8929.935 Loop time of 0.0840075 on 1 procs for 2 steps with 815 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 = -3611.32970751593 -3611.36298532426 -3611.36576624815 Force two-norm initial, final = 42.261992 2.2983065 Force max component initial, final = 33.781637 2.1228578 Final line search alpha, max atom move = 9.5709509e-05 0.00020317768 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.083596 | 0.083596 | 0.083596 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0001057 | 0.0001057 | 0.0001057 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003056 | | | 0.36 Nlocal: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 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: 108024.0 ave 108024 max 108024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108024 Ave neighs/atom = 132.54479 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 7 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 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) = 5.099 | 5.099 | 5.099 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3611.3658 0 -3611.3658 3932.0505 Loop time of 2.10002e-06 on 1 procs for 0 steps with 815 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: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 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: 108010.0 ave 108010 max 108010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108010 Ave neighs/atom = 132.52761 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) = 5.099 | 5.099 | 5.099 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 -3611.3658 -3611.3658 20.552416 87.121464 4.9872398 3932.0505 3932.0505 -381.23437 12023.528 153.85779 2.315739 450.40196 Loop time of 2.30002e-06 on 1 procs for 0 steps with 815 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: 815.000 ave 815 max 815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 54005.0 ave 54005 max 54005 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108010.0 ave 108010 max 108010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108010 Ave neighs/atom = 132.52761 Neighbor list builds = 0 Dangerous builds = 0 815 -3611.36576624815 eV 2.315738995985 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03