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 = 3.15825 3.15825 3.15825 Created orthogonal box = (0 -44.4437 0) to (10.4747 44.4437 4.46644) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.76124 5.38673 4.46644 Created 134 atoms create_atoms CPU = 0.000451803 secs 134 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.76124 5.38673 4.46644 Created 134 atoms create_atoms CPU = 0.000247002 secs 134 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 3 21 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 8.48804 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 8 atoms, new total = 260 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 3 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.445 | 4.445 | 4.445 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1634.819 0 -1634.819 -5490.0626 43 0 -1655.1534 0 -1655.1534 -34541.41 Loop time of 0.111 on 1 procs for 43 steps with 260 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 = -1634.81904918 -1655.15197726 -1655.15344418 Force two-norm initial, final = 12.1838 0.16387 Force max component initial, final = 3.14296 0.0242861 Final line search alpha, max atom move = 1 0.0242861 Iterations, force evaluations = 43 80 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.10642 | 0.10642 | 0.10642 | 0.0 | 95.87 Neigh | 0.0012681 | 0.0012681 | 0.0012681 | 0.0 | 1.14 Comm | 0.0023515 | 0.0023515 | 0.0023515 | 0.0 | 2.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009611 | | | 0.87 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3442 ave 3442 max 3442 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: 42464 ave 42464 max 42464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42464 Ave neighs/atom = 163.323 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 : 43 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.446 | 4.446 | 4.446 Mbytes Step Temp E_pair E_mol TotEng Press Volume 43 0 -1655.1534 0 -1655.1534 -34541.41 4158.5805 74 0 -1659.1001 0 -1659.1001 6368.017 4092.8316 Loop time of 0.0522001 on 1 procs for 31 steps with 260 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 = -1655.15344418 -1659.09917483 -1659.1001102 Force two-norm initial, final = 253.072 25.0947 Force max component initial, final = 246.888 18.4623 Final line search alpha, max atom move = 1.55639e-05 0.000287345 Iterations, force evaluations = 31 33 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047966 | 0.047966 | 0.047966 | 0.0 | 91.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0010147 | 0.0010147 | 0.0010147 | 0.0 | 1.94 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00322 | | | 6.17 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3402 ave 3402 max 3402 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: 42352 ave 42352 max 42352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42352 Ave neighs/atom = 162.892 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 = 8.48804 ghost atom cutoff = 8.48804 binsize = 4.24402, bins = 3 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.48804 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) = 4.584 | 4.584 | 4.584 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1659.1001 0 -1659.1001 6368.017 Loop time of 1.90735e-06 on 1 procs for 0 steps with 260 atoms 104.9% 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 | | 1.907e-06 | | |100.00 Nlocal: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464 ave 3464 max 3464 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: 42400 ave 42400 max 42400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42400 Ave neighs/atom = 163.077 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) = 4.584 | 4.584 | 4.584 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 -1659.1001 -1659.1001 10.180852 88.887405 4.5227184 6368.017 6368.017 6454.6529 5331.0947 7318.3034 2.6635529 445.7603 Loop time of 2.14577e-06 on 1 procs for 0 steps with 260 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: 260 ave 260 max 260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3464 ave 3464 max 3464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 21200 ave 21200 max 21200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42400 ave 42400 max 42400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42400 Ave neighs/atom = 163.077 Neighbor list builds = 0 Dangerous builds = 0 260 -1659.10011020409 eV 2.66355291845557 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00