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_AsadiZaeemNouranian_2015_Fe__SM_042630680993_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.851 2.851 2.851 Created orthogonal box = (0 -28.5129 0) to (4.03192 28.5129 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.03192 2.851 4.03192 Created 42 atoms create_atoms CPU = 0.000152111 secs 42 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.03192 2.851 4.03192 Created 42 atoms create_atoms CPU = 1.28746e-05 secs 42 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 = 2 20 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 = 80 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 = 2 20 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) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -343.19978 0 -343.19978 -165.89901 1 0 -343.19991 0 -343.19991 -166.4497 Loop time of 0.001755 on 1 procs for 1 steps with 80 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.199782759 -343.199782759 -343.199910643 Force two-norm initial, final = 0.0547712 0.0169479 Force max component initial, final = 0.0267456 0.00729933 Final line search alpha, max atom move = 1 0.00729933 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0017204 | 0.0017204 | 0.0017204 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.6212e-05 | 1.6212e-05 | 1.6212e-05 | 0.0 | 0.92 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.836e-05 | | | 1.05 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1121 ave 1121 max 1121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5120 ave 5120 max 5120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5120 Ave neighs/atom = 64 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.08 | 10.08 | 10.08 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 -343.19991 0 -343.19991 -166.4497 927.03289 2 0 -343.19991 0 -343.19991 -41.527296 926.96343 Loop time of 0.00175309 on 1 procs for 1 steps with 80 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -343.199910643 -343.199910643 -343.199913635 Force two-norm initial, final = 0.111213 0.0170369 Force max component initial, final = 0.0777209 0.00727349 Final line search alpha, max atom move = 0.0128665 9.35847e-05 Iterations, force evaluations = 1 2 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0016959 | 0.0016959 | 0.0016959 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 1.4544e-05 | 1.4544e-05 | 1.4544e-05 | 0.0 | 0.83 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 4.268e-05 | | | 2.43 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1121 ave 1121 max 1121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5120 ave 5120 max 5120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5120 Ave neighs/atom = 64 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 = 2 20 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) = 8.952 | 8.952 | 8.952 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -343.19991 0 -343.19991 -41.527296 Loop time of 9.53674e-07 on 1 procs for 0 steps with 80 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: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1121 ave 1121 max 1121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5120 ave 5120 max 5120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5120 Ave neighs/atom = 64 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) = 8.952 | 8.952 | 8.952 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 -343.19991 -343.19991 4.031772 57.025705 4.031772 -41.527296 -41.527296 2.6798139 -129.94152 2.6798139 2.4689768 3.2992899e-05 Loop time of 0 on 1 procs for 0 steps with 80 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 | | 0 | | | 0.00 Nlocal: 80 ave 80 max 80 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1121 ave 1121 max 1121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 2560 ave 2560 max 2560 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5120 ave 5120 max 5120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5120 Ave neighs/atom = 64 Neighbor list builds = 0 Dangerous builds = 0 80 -343.199913635375 eV 2.46897678075586 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00