LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.85528 2.85528 2.85528 Created orthogonal box = (0 -37.8824 0) to (13.3924 37.8824 4.03798) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.86998 4.3045 4.03798 Created 178 atoms create_atoms CPU = 0.000169039 secs 178 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.86998 4.3045 4.03798 Created 178 atoms create_atoms CPU = 0.000111818 secs 178 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 4 20 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 6 atoms, new total = 350 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 4 20 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.462 | 4.462 | 4.462 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1363.9104 0 -1363.9104 57316.801 53 0 -1434.5694 0 -1434.5694 -4701.3229 Loop time of 0.144741 on 1 procs for 53 steps with 350 atoms 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1363.91043518 -1434.56807404 -1434.56943999 Force two-norm initial, final = 172.332 0.159128 Force max component initial, final = 66.2201 0.0615467 Final line search alpha, max atom move = 1 0.0615467 Iterations, force evaluations = 53 90 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13961 | 0.13961 | 0.13961 | 0.0 | 96.45 Neigh | 0.001682 | 0.001682 | 0.001682 | 0.0 | 1.16 Comm | 0.002264 | 0.002264 | 0.002264 | 0.0 | 1.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00119 | | | 0.82 Nlocal: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3727 ave 3727 max 3727 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: 58516 ave 58516 max 58516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58516 Ave neighs/atom = 167.189 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : metal Current step : 53 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.463 | 4.463 | 4.463 Mbytes Step Temp E_pair E_mol TotEng Press Volume 53 0 -1434.5694 0 -1434.5694 -4701.3229 4097.2398 55 0 -1434.5805 0 -1434.5805 -1048.3996 4088.8423 Loop time of 0.00447893 on 1 procs for 2 steps with 350 atoms 223.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1434.56943999 -1434.57989902 -1434.58049022 Force two-norm initial, final = 14.8563 0.897137 Force max component initial, final = 12.4935 0.879291 Final line search alpha, max atom move = 0.000322168 0.000283279 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0042222 | 0.0042222 | 0.0042222 | 0.0 | 94.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.938e-05 | 6.938e-05 | 6.938e-05 | 0.0 | 1.55 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001874 | | | 4.18 Nlocal: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3681 ave 3681 max 3681 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: 58560 ave 58560 max 58560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58560 Ave neighs/atom = 167.314 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 4 20 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.6 | 4.6 | 4.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1434.5805 0 -1434.5805 -1048.3996 Loop time of 1.19209e-06 on 1 procs for 0 steps with 350 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 | | 1.192e-06 | | |100.00 Nlocal: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3681 ave 3681 max 3681 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: 58568 ave 58568 max 58568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58568 Ave neighs/atom = 167.337 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) = 4.6 | 4.6 | 4.6 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 -1434.5805 -1434.5805 13.383438 75.764843 4.0324123 -1048.3996 -1048.3996 344.31047 -3466.405 -23.10432 2.2516674 275.2462 Loop time of 1.90735e-06 on 1 procs for 0 steps with 350 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 | | 1.907e-06 | | |100.00 Nlocal: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3681 ave 3681 max 3681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 29284 ave 29284 max 29284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58568 ave 58568 max 58568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58568 Ave neighs/atom = 167.337 Neighbor list builds = 0 Dangerous builds = 0 350 -1434.58049022382 eV 2.25166741280182 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00