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 = 4.047 4.047 4.047 Created orthogonal box = (0 -56.3722 0) to (56.3682 56.3722 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.23004 5.23004 4.047 Created 778 atoms create_atoms CPU = 0.000237942 secs 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.23004 5.23004 4.047 Created 778 atoms create_atoms CPU = 0.00013113 secs 778 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, 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 26 atoms, new total = 1530 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, 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) = 13.57 | 13.57 | 13.57 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5095.9994 0 -5095.9994 948.48354 327 0 -5123.4339 0 -5123.4339 -6303.2502 Loop time of 16.5759 on 1 procs for 327 steps with 1530 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 = -5095.99936792 -5123.43388414 -5123.43388414 Force two-norm initial, final = 24.2868 1.54703e-05 Force max component initial, final = 5.1376 3.20627e-06 Final line search alpha, max atom move = 1 3.20627e-06 Iterations, force evaluations = 327 647 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.517 | 16.517 | 16.517 | 0.0 | 99.65 Neigh | 0.0046439 | 0.0046439 | 0.0046439 | 0.0 | 0.03 Comm | 0.031949 | 0.031949 | 0.031949 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02212 | | | 0.13 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8131 ave 8131 max 8131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65094 ave 65094 max 65094 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130188 ave 130188 max 130188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130188 Ave neighs/atom = 85.0902 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 : 327 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.58 | 13.58 | 13.58 Mbytes Step Temp E_pair E_mol TotEng Press Volume 327 0 -5123.4339 0 -5123.4339 -6303.2502 25719.491 1327 0 -5123.7408 0 -5123.7408 -1401.7763 25553.827 Loop time of 49.6837 on 1 procs for 1000 steps with 1530 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 = -5123.43388414 -5123.74076079 -5123.74076079 Force two-norm initial, final = 126.761 0.00689048 Force max component initial, final = 102.469 0.00375751 Final line search alpha, max atom move = 0.217155 0.000815961 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.255 | 49.255 | 49.255 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094016 | 0.094016 | 0.094016 | 0.0 | 0.19 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3349 | | | 0.67 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8920 ave 8920 max 8920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65196 ave 65196 max 65196 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130392 ave 130392 max 130392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130392 Ave neighs/atom = 85.2235 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, 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) = 12.46 | 12.46 | 12.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5123.7408 0 -5123.7408 -1401.7763 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9217 ave 9217 max 9217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65282 ave 65282 max 65282 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130564 ave 130564 max 130564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130564 Ave neighs/atom = 85.3359 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) = 12.46 | 12.46 | 12.46 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 -5123.7408 -5123.7408 56.264694 112.74446 4.0283277 -1401.7763 -1401.7763 0.10792313 -4205.6712 0.23450173 2.4405159 1096.4146 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1530 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: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9217 ave 9217 max 9217 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 65282 ave 65282 max 65282 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 130564 ave 130564 max 130564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 130564 Ave neighs/atom = 85.3359 Neighbor list builds = 0 Dangerous builds = 0 1530 -5123.74076078987 eV 2.44051590069639 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:06