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 = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 -58.266578 0.0000000) to (29.131482 58.266578 3.6133157) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.9299432 4.9299432 3.6133157 Created 521 atoms create_atoms CPU = 0.000 seconds 521 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.9299432 4.9299432 3.6133157 Created 521 atoms create_atoms CPU = 0.000 seconds 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 36 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 12 atoms, new total = 1030 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 = 9 36 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) = 4.614 | 4.614 | 4.614 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3603.2673 0 -3603.2673 6512.6398 79 0 -3634.3027 0 -3634.3027 -6689.7136 Loop time of 3.12757 on 1 procs for 79 steps with 1030 atoms 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3603.26727460259 -3634.29956362001 -3634.30274425424 Force two-norm initial, final = 53.787764 0.17399496 Force max component initial, final = 10.042521 0.044252444 Final line search alpha, max atom move = 1.0000000 0.044252444 Iterations, force evaluations = 79 144 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1142 | 3.1142 | 3.1142 | 0.0 | 99.57 Neigh | 0.003326 | 0.003326 | 0.003326 | 0.0 | 0.11 Comm | 0.0061543 | 0.0061543 | 0.0061543 | 0.0 | 0.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003927 | | | 0.13 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6427.00 ave 6427 max 6427 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: 88548.0 ave 88548 max 88548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88548 Ave neighs/atom = 85.968932 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 : 79 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.614 | 4.614 | 4.614 Mbytes Step Temp E_pair E_mol TotEng Press Volume 79 0 -3634.3027 0 -3634.3027 -6689.7136 12266.425 83 0 -3634.4191 0 -3634.4191 -571.49881 12212.47 Loop time of 0.111442 on 1 procs for 4 steps with 1030 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 = -3634.30274425424 -3634.41674168493 -3634.41906361571 Force two-norm initial, final = 73.240985 0.22530650 Force max component initial, final = 53.728732 0.068089411 Final line search alpha, max atom move = 0.00020116216 1.3697013e-05 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11025 | 0.11025 | 0.11025 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0002672 | 0.0002672 | 0.0002672 | 0.0 | 0.24 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009239 | | | 0.83 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6414.00 ave 6414 max 6414 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: 88478.0 ave 88478 max 88478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88478 Ave neighs/atom = 85.900971 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 = 9 36 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) = 4.752 | 4.752 | 4.752 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3634.4191 0 -3634.4191 -571.49881 Loop time of 2.19999e-06 on 1 procs for 0 steps with 1030 atoms 136.4% 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 | | 2.2e-06 | | |100.00 Nlocal: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6414.00 ave 6414 max 6414 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: 88502.0 ave 88502 max 88502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88502 Ave neighs/atom = 85.924272 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) = 4.752 | 4.752 | 4.752 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 -3634.4191 -3634.4191 29.096597 116.53316 3.6017355 -571.49881 -571.49881 -3.8596034 -1710.633 -0.0038665208 2.3090538 471.67807 Loop time of 2.29999e-06 on 1 procs for 0 steps with 1030 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: 1030.00 ave 1030 max 1030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6414.00 ave 6414 max 6414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 44251.0 ave 44251 max 44251 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 88502.0 ave 88502 max 88502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 88502 Ave neighs/atom = 85.924272 Neighbor list builds = 0 Dangerous builds = 0 1030 -3634.41906361571 eV 2.30905383780489 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03