LAMMPS (24 Jan 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 = 3.61315 3.61315 3.61315 Created orthogonal box = (0 -36.4946 0) to (25.803 36.4946 5.10976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.55348 5.72408 5.10976 Created 410 atoms create_atoms CPU = 0.000588179 secs 410 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.55348 5.72408 5.10976 Created 410 atoms create_atoms CPU = 0.000401974 secs 410 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 5 14 1 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 10.4596 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 16 atoms, new total = 804 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 5 14 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.814 | 5.814 | 5.814 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2755.6368 0 -2755.6368 3695.1885 45 0 -2785.1937 0 -2785.1937 -12574.37 Loop time of 0.960003 on 1 procs for 45 steps with 804 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2755.63682784 -2785.19124255 -2785.19373109 Force two-norm initial, final = 30.1106 0.199325 Force max component initial, final = 7.00948 0.0284132 Final line search alpha, max atom move = 1 0.0284132 Iterations, force evaluations = 45 83 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93787 | 0.93787 | 0.93787 | 0.0 | 97.69 Neigh | 0.012932 | 0.012932 | 0.012932 | 0.0 | 1.35 Comm | 0.0064638 | 0.0064638 | 0.0064638 | 0.0 | 0.67 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002738 | | | 0.29 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8586 ave 8586 max 8586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306708 ave 306708 max 306708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306708 Ave neighs/atom = 381.478 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 45 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.814 | 5.814 | 5.814 Mbytes Step Temp E_pair E_mol TotEng Press Volume 45 0 -2785.1937 0 -2785.1937 -12574.37 9623.4428 58 0 -2785.8148 0 -2785.8148 -1803.1875 9543.2608 Loop time of 0.195226 on 1 procs for 13 steps with 804 atoms 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2785.19373109 -2785.8132505 -2785.81480291 Force two-norm initial, final = 105.843 0.62188 Force max component initial, final = 104.479 0.155543 Final line search alpha, max atom move = 0.000294876 4.5866e-05 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19057 | 0.19057 | 0.19057 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0011101 | 0.0011101 | 0.0011101 | 0.0 | 0.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00355 | | | 1.82 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8586 ave 8586 max 8586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 306592 ave 306592 max 306592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 306592 Ave neighs/atom = 381.333 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 = 10.4596 ghost atom cutoff = 10.4596 binsize = 5.22982, bins = 5 14 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4596 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) = 5.952 | 5.952 | 5.952 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2785.8148 0 -2785.8148 -1803.1875 Loop time of 1.90735e-06 on 1 procs for 0 steps with 804 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8616 ave 8616 max 8616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311072 ave 311072 max 311072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311072 Ave neighs/atom = 386.905 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) = 5.952 | 5.952 | 5.952 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 -2785.8148 -2785.8148 25.478063 72.989241 5.1318215 -1803.1875 -1803.1875 25.784591 -5446.3259 10.978784 2.2810922 549.68584 Loop time of 2.14577e-06 on 1 procs for 0 steps with 804 atoms 186.4% 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 | | 2.146e-06 | | |100.00 Nlocal: 804 ave 804 max 804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8616 ave 8616 max 8616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 155536 ave 155536 max 155536 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311072 ave 311072 max 311072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311072 Ave neighs/atom = 386.905 Neighbor list builds = 0 Dangerous builds = 0 804 -2785.81480291328 eV 2.28109224766397 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01