LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -55.09 0) to (55.0859 55.09 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.06195 5.06195 4.05 Created 742 atoms create_atoms CPU = 0.00030899 secs 742 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.06195 5.06195 4.05 Created 742 atoms create_atoms CPU = 0.000209093 secs 742 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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 32 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 24 atoms, new total = 1460 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 ghost atom cutoff = 7 binsize = 3.5, bins = 16 32 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4857.4386 0 -4857.4386 2906.0666 394 0 -4886.0833 0 -4886.0833 -3691.1795 Loop time of 11.6545 on 1 procs for 394 steps with 1460 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4857.43862031 -4886.08332181 -4886.08332181 Force two-norm initial, final = 34.4786 2.14936e-05 Force max component initial, final = 8.72791 3.56847e-06 Final line search alpha, max atom move = 1 3.56847e-06 Iterations, force evaluations = 394 781 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.591 | 11.591 | 11.591 | 0.0 | 99.46 Neigh | 0.003103 | 0.003103 | 0.003103 | 0.0 | 0.03 Comm | 0.035311 | 0.035311 | 0.035311 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02495 | | | 0.21 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7778 ave 7778 max 7778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57286 ave 57286 max 57286 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 114572 ave 114572 max 114572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 114572 Ave neighs/atom = 78.474 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 : 394 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.32 | 13.32 | 13.32 Mbytes Step Temp E_pair E_mol TotEng Press Volume 394 0 -4886.0833 0 -4886.0833 -3691.1795 24580.933 1394 0 -4886.2001 0 -4886.2001 -573.63848 24477.826 Loop time of 29.8422 on 1 procs for 1000 steps with 1460 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4886.08332181 -4886.20011435 -4886.20011437 Force two-norm initial, final = 76.4068 0.0165314 Force max component initial, final = 58.4017 0.0125538 Final line search alpha, max atom move = 1 0.0125538 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.46 | 29.46 | 29.46 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08214 | 0.08214 | 0.08214 | 0.0 | 0.28 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3004 | | | 1.01 Nlocal: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7748 ave 7748 max 7748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 57938 ave 57938 max 57938 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115876 ave 115876 max 115876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115876 Ave neighs/atom = 79.3671 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 16 32 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.22 | 12.22 | 12.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4886.2001 0 -4886.2001 -573.63848 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58908 ave 58908 max 58908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117816 ave 117816 max 117816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117816 Ave neighs/atom = 80.6959 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.22 | 12.22 | 12.22 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 -4886.2001 -4886.2001 55.010469 110.17998 4.0385438 -573.63848 -573.63848 -0.82057083 -1720.7753 0.68039719 2.4931916 918.98331 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1460 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: 1460 ave 1460 max 1460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 58908 ave 58908 max 58908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117816 ave 117816 max 117816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117816 Ave neighs/atom = 80.6959 Neighbor list builds = 0 Dangerous builds = 0 1460 -4886.20011436913 eV 2.49319160444499 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:41