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 = 4.04526 4.04526 4.04526 Created orthogonal box = (0 -75.0324 0) to (26.5265 75.0324 5.72086) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.78586 6.97939 5.72086 Created 690 atoms create_atoms CPU = 0.00072217 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.78586 6.97939 5.72086 Created 690 atoms create_atoms CPU = 0.000605106 secs 690 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 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 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1368 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 36 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.134 | 5.134 | 5.134 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4646.4291 0 -4646.4291 1428.464 54 0 -4659.2568 0 -4659.2568 -2092.1005 Loop time of 0.416723 on 1 procs for 54 steps with 1368 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4646.42907043 -4659.25247256 -4659.25677664 Force two-norm initial, final = 19.0579 0.134117 Force max component initial, final = 5.92223 0.0218154 Final line search alpha, max atom move = 1 0.0218154 Iterations, force evaluations = 54 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40034 | 0.40034 | 0.40034 | 0.0 | 96.07 Neigh | 0.0086191 | 0.0086191 | 0.0086191 | 0.0 | 2.07 Comm | 0.0047715 | 0.0047715 | 0.0047715 | 0.0 | 1.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00299 | | | 0.72 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7954 ave 7954 max 7954 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: 193660 ave 193660 max 193660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193660 Ave neighs/atom = 141.564 Neighbor list builds = 2 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.136 | 5.136 | 5.136 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -4659.2568 0 -4659.2568 -2092.1005 22773.045 56 0 -4659.2779 0 -4659.2779 -697.50503 22732.35 Loop time of 0.024087 on 1 procs for 2 steps with 1368 atoms 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4659.25677664 -4659.27631255 -4659.27786477 Force two-norm initial, final = 30.9056 2.13102 Force max component initial, final = 26.5546 1.85516 Final line search alpha, max atom move = 0.000214426 0.000397795 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.023289 | 0.023289 | 0.023289 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00020289 | 0.00020289 | 0.00020289 | 0.0 | 0.84 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005949 | | | 2.47 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7915 ave 7915 max 7915 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: 193344 ave 193344 max 193344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193344 Ave neighs/atom = 141.333 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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 7 36 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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) = 5.273 | 5.273 | 5.273 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4659.2779 0 -4659.2779 -697.50503 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 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: 193448 ave 193448 max 193448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193448 Ave neighs/atom = 141.409 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) = 5.273 | 5.273 | 5.273 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 -4659.2779 -4659.2779 26.51835 150.06487 5.7124022 -697.50503 -697.50503 130.71137 -2296.4072 73.180711 2.6437895 465.65224 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1368 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7923 ave 7923 max 7923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 96724 ave 96724 max 96724 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193448 ave 193448 max 193448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193448 Ave neighs/atom = 141.409 Neighbor list builds = 0 Dangerous builds = 0 1368 -4659.27786477384 eV 2.64378954572981 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00