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 = 2.86595 2.86595 2.86595 Created orthogonal box = (0 -54.8318 0) to (31.6555 54.8318 4.96398) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.67048 4.19456 4.96398 Created 734 atoms create_atoms CPU = 0.000473976 secs 734 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.67048 4.19456 4.96398 Created 734 atoms create_atoms CPU = 0.00036788 secs 734 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 30 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 7.54989 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 4 atoms, new total = 1464 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 30 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.513 | 5.513 | 5.513 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6116.8058 0 -6116.8058 35470.657 73 0 -6262.5805 0 -6262.5805 2092.9046 Loop time of 0.606753 on 1 procs for 73 steps with 1464 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6116.80575368 -6262.57434937 -6262.58052831 Force two-norm initial, final = 247.584 0.292694 Force max component initial, final = 67.4224 0.0504436 Final line search alpha, max atom move = 1 0.0504436 Iterations, force evaluations = 73 140 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59555 | 0.59555 | 0.59555 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0068293 | 0.0068293 | 0.0068293 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004372 | | | 0.72 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8416 ave 8416 max 8416 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: 244304 ave 244304 max 244304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 244304 Ave neighs/atom = 166.874 Neighbor list builds = 0 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.513 | 5.513 | 5.513 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -6262.5805 0 -6262.5805 2092.9046 17232.199 75 0 -6262.5889 0 -6262.5889 756.41922 17246.106 Loop time of 0.0265729 on 1 procs for 2 steps with 1464 atoms 112.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6262.58052831 -6262.58847317 -6262.58885527 Force two-norm initial, final = 25.1464 0.295931 Force max component initial, final = 22.6149 0.0499936 Final line search alpha, max atom move = 0.000277107 1.38536e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.025553 | 0.025553 | 0.025553 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00025821 | 0.00025821 | 0.00025821 | 0.0 | 0.97 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007617 | | | 2.87 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8394 ave 8394 max 8394 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: 242004 ave 242004 max 242004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242004 Ave neighs/atom = 165.303 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 = 7.54989 ghost atom cutoff = 7.54989 binsize = 3.77495, bins = 9 30 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.54989 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) = 5.651 | 5.651 | 5.651 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6262.5889 0 -6262.5889 756.41922 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1464 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 | | 2.146e-06 | | |100.00 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8394 ave 8394 max 8394 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: 241948 ave 241948 max 241948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241948 Ave neighs/atom = 165.265 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) = 5.651 | 5.651 | 5.651 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 -6262.5889 -6262.5889 31.676767 109.66353 4.9646426 756.41922 756.41922 -3.3810663 2274.9161 -2.2773689 2.3126948 460.69157 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1464 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 | | 9.537e-07 | | |100.00 Nlocal: 1464 ave 1464 max 1464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8394 ave 8394 max 8394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 120974 ave 120974 max 120974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 241948 ave 241948 max 241948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 241948 Ave neighs/atom = 165.265 Neighbor list builds = 0 Dangerous builds = 0 1464 -6262.58885527431 eV 2.31269483134187 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00