LAMMPS (19 Mar 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 = 3.63909 3.63909 3.63909 Created orthogonal box = (0 -58.6822 0) to (29.3393 58.6822 3.63909) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.06236 4.06236 3.63909 Created 521 atoms create_atoms CPU = 0.000398874 secs 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.06236 4.06236 3.63909 Created 521 atoms create_atoms CPU = 0.000254154 secs 521 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 25 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 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 7 atoms, new total = 1035 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 25 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.85 | 5.85 | 5.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3371.7744 0 -3371.7744 5418.1067 22 0 -3387.4033 0 -3387.4033 -1699.7779 Loop time of 0.637313 on 1 procs for 22 steps with 1035 atoms 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3371.77443792 -3387.3998839 -3387.40325808 Force two-norm initial, final = 31.3628 0.148167 Force max component initial, final = 10.3166 0.0166787 Final line search alpha, max atom move = 1 0.0166787 Iterations, force evaluations = 22 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60685 | 0.60685 | 0.60685 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029399 | 0.029399 | 0.029399 | 0.0 | 4.61 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001068 | | | 0.17 Nlocal: 1035 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10899 ave 10899 max 10899 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: 328488 ave 328488 max 328488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328488 Ave neighs/atom = 317.38 Neighbor list builds = 0 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:190) Setting up cg style minimization ... Unit style : metal Current step : 22 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.85 | 5.85 | 5.85 Mbytes Step Temp E_pair E_mol TotEng Press Volume 22 0 -3387.4033 0 -3387.4033 -1699.7779 12530.77 26 0 -3387.4323 0 -3387.4323 -332.33309 12519.458 Loop time of 0.125119 on 1 procs for 4 steps with 1035 atoms 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3387.40325808 -3387.43078876 -3387.43229741 Force two-norm initial, final = 20.854 0.160326 Force max component initial, final = 20.8082 0.0330243 Final line search alpha, max atom move = 0.000109653 3.6212e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11843 | 0.11843 | 0.11843 | 0.0 | 94.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00043654 | 0.00043654 | 0.00043654 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006254 | | | 5.00 Nlocal: 1035 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10899 ave 10899 max 10899 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: 328696 ave 328696 max 328696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328696 Ave neighs/atom = 317.581 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 = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 7 25 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 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) = 5.988 | 5.988 | 5.988 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3387.4323 0 -3387.4323 -332.33309 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1035 atoms 314.6% 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 | | 9.537e-07 | | |100.00 Nlocal: 1035 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10899 ave 10899 max 10899 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: 328722 ave 328722 max 328722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328722 Ave neighs/atom = 317.606 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) = 5.988 | 5.988 | 5.988 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 -3387.4323 -3387.4323 29.397679 117.36432 3.6285775 -332.33309 -332.33309 -4.2346958 -990.27492 -2.4896536 2.2215036 222.31509 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1035 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 1035 ave 1035 max 1035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10899 ave 10899 max 10899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 164361 ave 164361 max 164361 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328722 ave 328722 max 328722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328722 Ave neighs/atom = 317.606 Neighbor list builds = 0 Dangerous builds = 0 1035 -3387.4322974095 eV 2.22150359017733 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01