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 -41.6705 0) to (41.6664 41.6705 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.50311 5.50311 4.047 Created 426 atoms create_atoms CPU = 0.000261068 secs 426 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.50311 5.50311 4.047 Created 426 atoms create_atoms CPU = 0.000124931 secs 426 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 = 12 24 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 18 atoms, new total = 834 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 = 12 24 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) = 11.72 | 11.72 | 11.72 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2767.1302 0 -2767.1302 2927.5717 292 0 -2791.1859 0 -2791.1859 -7002.3552 Loop time of 7.53975 on 1 procs for 292 steps with 834 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 = -2767.13017761 -2791.18593787 -2791.18593787 Force two-norm initial, final = 26.3941 8.77852e-06 Force max component initial, final = 6.43878 2.08917e-06 Final line search alpha, max atom move = 1 2.08917e-06 Iterations, force evaluations = 292 574 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5082 | 7.5082 | 7.5082 | 0.0 | 99.58 Neigh | 0.001852 | 0.001852 | 0.001852 | 0.0 | 0.02 Comm | 0.017414 | 0.017414 | 0.017414 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01225 | | | 0.16 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5033 ave 5033 max 5033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35378 ave 35378 max 35378 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70756 ave 70756 max 70756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70756 Ave neighs/atom = 84.8393 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 : 292 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.72 | 11.72 | 11.72 Mbytes Step Temp E_pair E_mol TotEng Press Volume 292 0 -2791.1859 0 -2791.1859 -7002.3552 14053.274 1292 0 -2791.4229 0 -2791.4229 -1195.2982 13945.36 Loop time of 26.8418 on 1 procs for 1000 steps with 834 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 = -2791.18593787 -2791.42286237 -2791.42286237 Force two-norm initial, final = 82.2766 0.000588693 Force max component initial, final = 66.185 0.000187107 Final line search alpha, max atom move = 0.968439 0.000181202 Iterations, force evaluations = 1000 1996 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.577 | 26.577 | 26.577 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058803 | 0.058803 | 0.058803 | 0.0 | 0.22 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.2064 | | | 0.77 Nlocal: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5452 ave 5452 max 5452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35410 ave 35410 max 35410 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70820 ave 70820 max 70820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70820 Ave neighs/atom = 84.9161 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 = 12 24 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) = 10.6 | 10.6 | 10.6 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2791.4229 0 -2791.4229 -1195.2982 Loop time of 2.14577e-06 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35468 ave 35468 max 35468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70936 ave 70936 max 70936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70936 Ave neighs/atom = 85.0552 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) = 10.6 | 10.6 | 10.6 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 -2791.4229 -2791.4229 41.572722 83.340915 4.0249733 -1195.2982 -1195.2982 0.0032124672 -3585.8765 -0.021379699 2.4485758 737.66897 Loop time of 9.53674e-07 on 1 procs for 0 steps with 834 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: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5646 ave 5646 max 5646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35468 ave 35468 max 35468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70936 ave 70936 max 70936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70936 Ave neighs/atom = 85.0552 Neighbor list builds = 0 Dangerous builds = 0 834 -2791.42286236664 eV 2.44857584702983 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:34