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 -38.0229 0) to (26.8837 38.0229 5.17376) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.97415 4.92842 5.17376 Created 438 atoms create_atoms CPU = 0.000247002 secs 438 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.97415 4.92842 5.17376 Created 438 atoms create_atoms CPU = 0.000229836 secs 438 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 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 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 18 atoms, new total = 858 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.967 | 4.967 | 4.967 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3290.3091 0 -3290.3091 7223.3583 476 0 -3372.447 0 -3372.447 -64487.46 Loop time of 2.45529 on 1 procs for 476 steps with 858 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 = -3290.30911639 -3372.4436261 -3372.44697815 Force two-norm initial, final = 38.3924 0.18767 Force max component initial, final = 8.2577 0.0421697 Final line search alpha, max atom move = 1 0.0421697 Iterations, force evaluations = 476 892 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3799 | 2.3799 | 2.3799 | 0.0 | 96.93 Neigh | 0.026996 | 0.026996 | 0.026996 | 0.0 | 1.10 Comm | 0.029735 | 0.029735 | 0.029735 | 0.0 | 1.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01867 | | | 0.76 Nlocal: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5176 ave 5176 max 5176 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: 115644 ave 115644 max 115644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115644 Ave neighs/atom = 134.783 Neighbor list builds = 8 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 : 476 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.968 | 4.968 | 4.968 Mbytes Step Temp E_pair E_mol TotEng Press Volume 476 0 -3372.447 0 -3372.447 -64487.46 10577.192 514 0 -3386.8716 0 -3386.8716 -1176.5786 10086.592 Loop time of 0.0838289 on 1 procs for 38 steps with 858 atoms 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3372.44697815 -3386.87003789 -3386.87159239 Force two-norm initial, final = 706.177 3.57804 Force max component initial, final = 595.951 1.81599 Final line search alpha, max atom move = 0.000191059 0.000346961 Iterations, force evaluations = 38 39 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.079623 | 0.079623 | 0.079623 | 0.0 | 94.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00094914 | 0.00094914 | 0.00094914 | 0.0 | 1.13 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003257 | | | 3.89 Nlocal: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5158 ave 5158 max 5158 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: 115804 ave 115804 max 115804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115804 Ave neighs/atom = 134.97 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 8 21 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 5.107 | 5.107 | 5.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3386.8716 0 -3386.8716 -1176.5786 Loop time of 9.53674e-07 on 1 procs for 0 steps with 858 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: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5287 ave 5287 max 5287 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: 120476 ave 120476 max 120476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120476 Ave neighs/atom = 140.415 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) = 5.107 | 5.107 | 5.107 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 -3386.8716 -3386.8716 26.625239 76.045808 4.981678 -1176.5786 -1176.5786 -285.68266 -3003.208 -240.84528 2.2474219 2802.235 Loop time of 2.14577e-06 on 1 procs for 0 steps with 858 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: 858 ave 858 max 858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5287 ave 5287 max 5287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60238 ave 60238 max 60238 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120476 ave 120476 max 120476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120476 Ave neighs/atom = 140.415 Neighbor list builds = 0 Dangerous builds = 0 858 -3386.87159239181 eV 2.24742192924754 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02