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 = 3.5213918 3.5213918 3.5213918 Created orthogonal box = (0.0000000 -39.843521 0.0000000) to (3.5213918 39.843521 4.9800000) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.5213918 4.9800000 4.9800000 Created 66 atoms create_atoms CPU = 0.000 seconds 66 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.5213918 4.9800000 4.9800000 Created 66 atoms create_atoms CPU = 0.000 seconds 66 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 25 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 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 128 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 25 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -569.59959 0 -569.59959 -164.17159 1 0 -569.59987 0 -569.59987 -165.27307 Loop time of 0.0078215 on 1 procs for 1 steps with 128 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 = -569.599589643669 -569.599589643669 -569.599869441981 Force two-norm initial, final = 0.084820674 0.026042190 Force max component initial, final = 0.038225670 0.011724057 Final line search alpha, max atom move = 1.0000000 0.011724057 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0077632 | 0.0077632 | 0.0077632 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 2.47e-05 | | | 0.32 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2428.00 ave 2428 max 2428 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: 11008.0 ave 11008 max 11008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11008 Ave neighs/atom = 86.000000 Neighbor list builds = 0 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.427 | 4.427 | 4.427 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -569.59987 0 -569.59987 -165.27307 1397.4343 2 0 -569.59987 0 -569.59987 -67.623621 1397.3615 Loop time of 0.0078218 on 1 procs for 1 steps with 128 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 = -569.599869441981 -569.599869441981 -569.599872067783 Force two-norm initial, final = 0.13198298 0.049127906 Force max component initial, final = 0.11604666 0.039268409 Final line search alpha, max atom move = 0.0086172238 0.00033838467 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0077174 | 0.0077174 | 0.0077174 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 7.17e-05 | | | 0.92 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2428.00 ave 2428 max 2428 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: 11008.0 ave 11008 max 11008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11008 Ave neighs/atom = 86.000000 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 2 25 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.565 | 4.565 | 4.565 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -569.59987 0 -569.59987 -67.623621 Loop time of 2.51001e-05 on 1 procs for 0 steps with 128 atoms 0.0% 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 | | 2.51e-05 | | |100.00 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2428.00 ave 2428 max 2428 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: 11008.0 ave 11008 max 11008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11008 Ave neighs/atom = 86.000000 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) = 4.565 | 4.565 | 4.565 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 -569.59987 -569.59987 3.521269 79.687043 4.9799144 -67.623621 -67.623621 -16.061274 -231.8329 45.023309 2.489907 8.0216488e-05 Loop time of 1.80001e-06 on 1 procs for 0 steps with 128 atoms 0.0% 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 | | 1.8e-06 | | |100.00 Nlocal: 128.000 ave 128 max 128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2428.00 ave 2428 max 2428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 5504.00 ave 5504 max 5504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11008.0 ave 11008 max 11008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11008 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 128 -569.599872067783 eV 2.48990701787372 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00