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 = 3.5937292 3.5937292 3.5937292 Created orthogonal box = (0.0000000 -54.267714 0.0000000) to (38.370528 54.267714 5.0823006) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.0585044 5.2360116 5.0823006 Created 916 atoms create_atoms CPU = 0.001 seconds 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.0585044 5.2360116 5.0823006 Created 916 atoms create_atoms CPU = 0.001 seconds 916 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 32 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 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 1826 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 32 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.575 | 5.575 | 5.575 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7526.809 0 -7526.809 74683.663 49 0 -7782.861 0 -7782.861 5525.3013 Loop time of 4.49734 on 1 procs for 49 steps with 1826 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7526.80903470339 -7782.85399239946 -7782.86099591153 Force two-norm initial, final = 300.49878 0.29882676 Force max component initial, final = 49.996979 0.059185389 Final line search alpha, max atom move = 1.0000000 0.059185389 Iterations, force evaluations = 49 88 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.475 | 4.475 | 4.475 | 0.0 | 99.50 Neigh | 0.012735 | 0.012735 | 0.012735 | 0.0 | 0.28 Comm | 0.0056309 | 0.0056309 | 0.0056309 | 0.0 | 0.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003945 | | | 0.09 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9406.00 ave 9406 max 9406 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: 243120.0 ave 243120 max 243120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243120 Ave neighs/atom = 133.14348 Neighbor list builds = 2 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) = 5.575 | 5.575 | 5.575 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -7782.861 0 -7782.861 5525.3013 21165.554 53 0 -7783.0737 0 -7783.0737 -1033.1662 21250.556 Loop time of 0.361669 on 1 procs for 4 steps with 1826 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 = -7782.86099591153 -7783.07249967582 -7783.07370645706 Force two-norm initial, final = 140.78525 0.33308239 Force max component initial, final = 118.30651 0.056202240 Final line search alpha, max atom move = 0.00014584780 8.1969729e-06 Iterations, force evaluations = 4 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36005 | 0.36005 | 0.36005 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0003686 | 0.0003686 | 0.0003686 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00125 | | | 0.35 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9414.00 ave 9414 max 9414 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: 243088.0 ave 243088 max 243088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 243088 Ave neighs/atom = 133.12596 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 32 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 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) = 5.713 | 5.713 | 5.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7783.0737 0 -7783.0737 -1033.1662 Loop time of 2.20002e-06 on 1 procs for 0 steps with 1826 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: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9406.00 ave 9406 max 9406 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: 242984.0 ave 242984 max 242984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242984 Ave neighs/atom = 133.06900 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) = 5.713 | 5.713 | 5.713 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 -7783.0737 -7783.0737 38.480859 108.53543 5.0880809 -1033.1662 -1033.1662 -1.7545415 -3096.4188 -1.3253438 2.3549863 836.07712 Loop time of 2.40002e-06 on 1 procs for 0 steps with 1826 atoms 291.7% 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 | | 2.4e-06 | | |100.00 Nlocal: 1826.00 ave 1826 max 1826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9406.00 ave 9406 max 9406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 121492.0 ave 121492 max 121492 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242984.0 ave 242984 max 242984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242984 Ave neighs/atom = 133.06900 Neighbor list builds = 0 Dangerous builds = 0 1826 -7783.07370645706 eV 2.35498632426976 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05