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 = 3.6584 3.6584 3.6584 Created orthogonal box = (0 -52.2561 0) to (36.9481 52.2561 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.79577 4.61051 5.17376 Created 824 atoms create_atoms CPU = 0.00031805 secs 824 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.79577 4.61051 5.17376 Created 824 atoms create_atoms CPU = 0.000216961 secs 824 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 = 9 25 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 32 atoms, new total = 1616 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 = 9 25 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) = 5.952 | 5.952 | 5.952 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6239.3787 0 -6239.3787 -974.67354 1041 0 -6356.5549 0 -6356.5549 -70583.828 Loop time of 16.3634 on 1 procs for 1041 steps with 1616 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 = -6239.37867544 -6356.5494114 -6356.55492463 Force two-norm initial, final = 31.1974 0.227261 Force max component initial, final = 7.47015 0.0239709 Final line search alpha, max atom move = 1 0.0239709 Iterations, force evaluations = 1041 2001 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.037 | 16.037 | 16.037 | 0.0 | 98.01 Neigh | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.74 Comm | 0.1297 | 0.1297 | 0.1297 | 0.0 | 0.79 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.07562 | | | 0.46 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10114 ave 10114 max 10114 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: 323296 ave 323296 max 323296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323296 Ave neighs/atom = 200.059 Neighbor list builds = 15 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 : 1041 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.957 | 5.957 | 5.957 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1041 0 -6356.5549 0 -6356.5549 -70583.828 19978.608 1082 0 -6387.7294 0 -6387.7294 -4541.0096 19011.681 Loop time of 0.400551 on 1 procs for 41 steps with 1616 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6356.55492463 -6387.72804537 -6387.72938854 Force two-norm initial, final = 1416.93 4.96023 Force max component initial, final = 1229.98 3.06487 Final line search alpha, max atom move = 0.000131274 0.000402337 Iterations, force evaluations = 41 42 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38867 | 0.38867 | 0.38867 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0025442 | 0.0025442 | 0.0025442 | 0.0 | 0.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.009336 | | | 2.33 Nlocal: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10061 ave 10061 max 10061 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: 323100 ave 323100 max 323100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323100 Ave neighs/atom = 199.938 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 = 9 25 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) = 6.097 | 6.097 | 6.097 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6387.7294 0 -6387.7294 -4541.0096 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1616 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10596 ave 10596 max 10596 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: 348116 ave 348116 max 348116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348116 Ave neighs/atom = 215.418 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) = 6.097 | 6.097 | 6.097 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 -6387.7294 -6387.7294 36.625304 104.51221 4.9667494 -4541.0096 -4541.0096 -146.29886 -13228.778 -247.95166 2.2897661 4993.4407 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1616 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: 1616 ave 1616 max 1616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10596 ave 10596 max 10596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 174058 ave 174058 max 174058 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348116 ave 348116 max 348116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348116 Ave neighs/atom = 215.418 Neighbor list builds = 0 Dangerous builds = 0 1616 -6387.72938853905 eV 2.28976614785101 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:16