LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_MEAM_EtesamiAsadi_2018_Ni__SM_333792531460_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -43.1145 0) to (6.09682 43.1145 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.09682 5.74814 4.97803 Created 122 atoms create_atoms CPU = 0.000315189 secs 122 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.09682 5.74814 4.97803 Created 122 atoms create_atoms CPU = 0.000153065 secs 122 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 3 29 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 4 atoms, new total = 240 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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 3 29 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) = 10.66 | 10.66 | 10.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1054.2676 0 -1054.2676 23846.186 19 0 -1064.5558 0 -1064.5558 7181.2094 Loop time of 0.120839 on 1 procs for 19 steps with 240 atoms 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1054.2676201 -1064.55486817 -1064.55579052 Force two-norm initial, final = 24.4304 0.090149 Force max component initial, final = 7.18856 0.0130838 Final line search alpha, max atom move = 1 0.0130838 Iterations, force evaluations = 19 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.11987 | 0.11987 | 0.11987 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00062084 | 0.00062084 | 0.00062084 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003476 | | | 0.29 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2637 ave 2637 max 2637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9412 ave 9412 max 9412 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18824 ave 18824 max 18824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18824 Ave neighs/atom = 78.4333 Neighbor list builds = 0 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 : 19 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.66 | 10.66 | 10.66 Mbytes Step Temp E_pair E_mol TotEng Press Volume 19 0 -1064.5558 0 -1064.5558 7181.2094 2617.0661 21 0 -1064.5662 0 -1064.5662 2637.5463 2623.3625 Loop time of 0.0150998 on 1 procs for 2 steps with 240 atoms 132.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1064.55579052 -1064.56578361 -1064.56624321 Force two-norm initial, final = 12.3515 0.388739 Force max component initial, final = 9.15057 0.331964 Final line search alpha, max atom move = 0.000456829 0.000151651 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.014846 | 0.014846 | 0.014846 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.45 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0001857 | | | 1.23 Nlocal: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2630 ave 2630 max 2630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9360 ave 9360 max 9360 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18720 ave 18720 max 18720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18720 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 3 29 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) = 9.53 | 9.53 | 9.53 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1064.5662 0 -1064.5662 2637.5463 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2616 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18712 ave 18712 max 18712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18712 Ave neighs/atom = 77.9667 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.53 | 9.53 | 9.53 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 -1064.5662 -1064.5662 6.103457 86.229079 4.9845811 2637.5463 2637.5463 -202.96222 8006.3845 109.21662 2.3702403 119.25137 Loop time of 9.53674e-07 on 1 procs for 0 steps with 240 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: 240 ave 240 max 240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2616 ave 2616 max 2616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 9356 ave 9356 max 9356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18712 ave 18712 max 18712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18712 Ave neighs/atom = 77.9667 Neighbor list builds = 0 Dangerous builds = 0 240 -1064.56624320725 eV 2.37024030805735 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00