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 -61.2917 0) to (61.2876 61.2917 4.05) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.54973 4.54973 4.05 Created 918 atoms create_atoms CPU = 0.000371218 secs 918 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.54973 4.54973 4.05 Created 918 atoms create_atoms CPU = 0.00019002 secs 918 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 = 18 36 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 = 1810 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 = 18 36 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) = 13.99 | 13.99 | 13.99 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6029.1256 0 -6029.1256 2725.7257 346 0 -6061.5222 0 -6061.5222 -4016.0927 Loop time of 13.6968 on 1 procs for 346 steps with 1810 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 = -6029.12556565 -6061.52215736 -6061.52215736 Force two-norm initial, final = 30.0428 2.20438e-05 Force max component initial, final = 6.93115 4.94956e-06 Final line search alpha, max atom move = 1 4.94956e-06 Iterations, force evaluations = 346 685 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.623 | 13.623 | 13.623 | 0.0 | 99.46 Neigh | 0.0055089 | 0.0055089 | 0.0055089 | 0.0 | 0.04 Comm | 0.040923 | 0.040923 | 0.040923 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02778 | | | 0.20 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9211 ave 9211 max 9211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71272 ave 71272 max 71272 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142544 ave 142544 max 142544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142544 Ave neighs/atom = 78.7536 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 : 346 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.02 | 14.02 | 14.02 Mbytes Step Temp E_pair E_mol TotEng Press Volume 346 0 -6061.5222 0 -6061.5222 -4016.0927 30426.983 1346 0 -6061.6676 0 -6061.6676 -1020.3856 30304.827 Loop time of 40.7692 on 1 procs for 1000 steps with 1810 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 = -6061.52215736 -6061.66755643 -6061.66755643 Force two-norm initial, final = 91.8006 0.00671728 Force max component initial, final = 75.8847 0.00575099 Final line search alpha, max atom move = 1 0.00575099 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.255 | 40.255 | 40.255 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10666 | 0.10666 | 0.10666 | 0.0 | 0.26 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.407 | | | 1.00 Nlocal: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9246 ave 9246 max 9246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71210 ave 71210 max 71210 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142420 ave 142420 max 142420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142420 Ave neighs/atom = 78.6851 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 = 18 36 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) = 12.9 | 12.9 | 12.9 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6061.6676 0 -6061.6676 -1020.3856 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9275 ave 9275 max 9275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143124 ave 143124 max 143124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143124 Ave neighs/atom = 79.074 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) = 12.9 | 12.9 | 12.9 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 -6061.6676 -6061.6676 61.249021 122.58331 4.0362803 -1020.3856 -1020.3856 -0.15558667 -3061.3043 0.30301742 2.5013511 686.95445 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1810 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: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9275 ave 9275 max 9275 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71562 ave 71562 max 71562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143124 ave 143124 max 143124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143124 Ave neighs/atom = 79.074 Neighbor list builds = 0 Dangerous builds = 0 1810 -6061.66755642766 eV 2.50135110976923 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:54