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 -67.3595 0) to (67.3555 67.3595 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59269 5.59269 4.047 Created 1110 atoms create_atoms CPU = 0.000296116 secs 1110 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59269 5.59269 4.047 Created 1110 atoms create_atoms CPU = 0.000194073 secs 1110 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 = 19 38 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 28 atoms, new total = 2192 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 = 19 38 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) = 14.94 | 14.94 | 14.94 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7314.4378 0 -7314.4378 638.21076 297 0 -7345.3113 0 -7345.3113 -4982.9171 Loop time of 21.0381 on 1 procs for 297 steps with 2192 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 = -7314.43779932 -7345.31130329 -7345.31130329 Force two-norm initial, final = 24.0365 2.63533e-05 Force max component initial, final = 4.73646 5.63669e-06 Final line search alpha, max atom move = 1 5.63669e-06 Iterations, force evaluations = 297 584 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.968 | 20.968 | 20.968 | 0.0 | 99.67 Neigh | 0.004853 | 0.004853 | 0.004853 | 0.0 | 0.02 Comm | 0.038019 | 0.038019 | 0.038019 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02694 | | | 0.13 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10973 ave 10973 max 10973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93484 ave 93484 max 93484 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 186968 ave 186968 max 186968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 186968 Ave neighs/atom = 85.2956 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 : 297 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.96 | 14.96 | 14.96 Mbytes Step Temp E_pair E_mol TotEng Press Volume 297 0 -7345.3113 0 -7345.3113 -4982.9171 36722.761 1297 0 -7345.6111 0 -7345.6111 -874.61052 36526.615 Loop time of 72.7861 on 1 procs for 1000 steps with 2192 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 = -7345.31130329 -7345.61108192 -7345.61108193 Force two-norm initial, final = 151.277 0.0170148 Force max component initial, final = 120.265 0.0150317 Final line search alpha, max atom move = 0.0569104 0.000855464 Iterations, force evaluations = 1000 1997 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.184 | 72.184 | 72.184 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13074 | 0.13074 | 0.13074 | 0.0 | 0.18 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4715 | | | 0.65 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12435 ave 12435 max 12435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93678 ave 93678 max 93678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187356 ave 187356 max 187356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187356 Ave neighs/atom = 85.4726 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 = 19 38 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) = 13.84 | 13.84 | 13.84 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7345.6111 0 -7345.6111 -874.61052 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2192 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: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12448 ave 12448 max 12448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93742 ave 93742 max 93742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187484 ave 187484 max 187484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187484 Ave neighs/atom = 85.531 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) = 13.84 | 13.84 | 13.84 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 -7345.6111 -7345.6111 67.244833 134.71909 4.032008 -874.61052 -874.61052 0.24871115 -2623.4234 -0.65689914 2.4306488 1097.1483 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2192 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 | | 1.907e-06 | | |100.00 Nlocal: 2192 ave 2192 max 2192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12448 ave 12448 max 12448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 93742 ave 93742 max 93742 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 187484 ave 187484 max 187484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 187484 Ave neighs/atom = 85.531 Neighbor list builds = 0 Dangerous builds = 0 2192 -7345.61108193294 eV 2.43064876281147 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:34