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 -56.414 0) to (56.41 56.414 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.23391 5.23391 4.05 Created 778 atoms create_atoms CPU = 0.000334978 secs 778 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.23391 5.23391 4.05 Created 778 atoms create_atoms CPU = 0.000200033 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 ghost atom cutoff = 7 binsize = 3.5, bins = 17 33 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 ghost atom cutoff = 7 binsize = 3.5, bins = 17 33 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) = 13.43 | 13.43 | 13.43 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5082.3266 0 -5082.3266 4585.3121 315 0 -5119.7204 0 -5119.7204 -3666.0171 Loop time of 9.22492 on 1 procs for 315 steps with 1530 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 = -5082.32660198 -5119.72036636 -5119.72036636 Force two-norm initial, final = 46.7342 2.34586e-05 Force max component initial, final = 10.6779 4.8443e-06 Final line search alpha, max atom move = 1 4.8443e-06 Iterations, force evaluations = 315 618 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1708 | 9.1708 | 9.1708 | 0.0 | 99.41 Neigh | 0.004205 | 0.004205 | 0.004205 | 0.0 | 0.05 Comm | 0.029329 | 0.029329 | 0.029329 | 0.0 | 0.32 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02063 | | | 0.22 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8093 ave 8093 max 8093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59824 ave 59824 max 59824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119648 ave 119648 max 119648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119648 Ave neighs/atom = 78.2013 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 : 315 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 13.45 | 13.45 | 13.45 Mbytes Step Temp E_pair E_mol TotEng Press Volume 315 0 -5119.7204 0 -5119.7204 -3666.0171 25776.718 1315 0 -5119.8372 0 -5119.8372 -614.98054 25671.391 Loop time of 30.9436 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 = -5119.72036636 -5119.83718045 -5119.83718084 Force two-norm initial, final = 78.5619 0.0848331 Force max component initial, final = 59.6871 0.0823005 Final line search alpha, max atom move = 0.10054 0.00827448 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.536 | 30.536 | 30.536 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086622 | 0.086622 | 0.086622 | 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 | | 0.3213 | | | 1.04 Nlocal: 1530 ave 1530 max 1530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 59794 ave 59794 max 59794 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119588 ave 119588 max 119588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119588 Ave neighs/atom = 78.1621 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 = 17 33 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) = 12.33 | 12.33 | 12.33 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -5119.8372 0 -5119.8372 -614.98054 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: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60120 ave 60120 max 60120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120240 ave 120240 max 120240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120240 Ave neighs/atom = 78.5882 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) = 12.33 | 12.33 | 12.33 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 -5119.8372 -5119.8372 56.333491 112.82801 4.038925 -614.98054 -614.98054 -0.54011659 -1839.2791 -5.1224076 2.5252126 979.05778 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: 8095 ave 8095 max 8095 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 60120 ave 60120 max 60120 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 120240 ave 120240 max 120240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 120240 Ave neighs/atom = 78.5882 Neighbor list builds = 0 Dangerous builds = 0 1530 -5119.83718083919 eV 2.52521258648277 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:40