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_Fe__SM_267016608755_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 -41.9038 0) to (14.8142 41.9038 4.03192) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.84073 4.65566 4.03192 Created 218 atoms create_atoms CPU = 0.000270128 secs 218 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.84073 4.65566 4.03192 Created 218 atoms create_atoms CPU = 0.000159025 secs 218 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 = 5 28 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 8 atoms, new total = 428 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 = 5 28 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) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1810.2113 0 -1810.2113 5617.7531 20 0 -1826.8018 0 -1826.8018 -7616.6081 Loop time of 0.134035 on 1 procs for 20 steps with 428 atoms 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1810.21131621 -1826.80035978 -1826.80176728 Force two-norm initial, final = 31.2401 0.112974 Force max component initial, final = 8.65149 0.0208496 Final line search alpha, max atom move = 1 0.0208496 Iterations, force evaluations = 20 31 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13207 | 0.13207 | 0.13207 | 0.0 | 98.53 Neigh | 0.00089598 | 0.00089598 | 0.00089598 | 0.0 | 0.67 Comm | 0.0005734 | 0.0005734 | 0.0005734 | 0.0 | 0.43 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004992 | | | 0.37 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2646 ave 2646 max 2646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13798 ave 13798 max 13798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27596 ave 27596 max 27596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27596 Ave neighs/atom = 64.4766 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 : 20 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step Temp E_pair E_mol TotEng Press Volume 20 0 -1826.8018 0 -1826.8018 -7616.6081 5005.8169 22 0 -1826.8201 0 -1826.8201 -3493.9885 4993.6593 Loop time of 0.0133421 on 1 procs for 2 steps with 428 atoms 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -1826.80176728 -1826.81901589 -1826.8201436 Force two-norm initial, final = 21.4968 1.47138 Force max component initial, final = 16.3613 1.36649 Final line search alpha, max atom move = 0.000213114 0.000291219 Iterations, force evaluations = 2 3 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.013131 | 0.013131 | 0.013131 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000159 | | | 1.19 Nlocal: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2646 ave 2646 max 2646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13798 ave 13798 max 13798 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27596 ave 27596 max 27596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27596 Ave neighs/atom = 64.4766 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 = 5 28 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) = 9.685 | 9.685 | 9.685 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -1826.8201 0 -1826.8201 -3493.9885 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2646 ave 2646 max 2646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13810 ave 13810 max 13810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27620 ave 27620 max 27620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27620 Ave neighs/atom = 64.5327 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) = 9.685 | 9.685 | 9.685 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 -1826.8201 -1826.8201 14.793225 83.807646 4.0278419 -3493.9885 -3493.9885 -169.97236 -10749.977 437.98386 2.2772244 316.82355 Loop time of 9.53674e-07 on 1 procs for 0 steps with 428 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: 428 ave 428 max 428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2646 ave 2646 max 2646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 13810 ave 13810 max 13810 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27620 ave 27620 max 27620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27620 Ave neighs/atom = 64.5327 Neighbor list builds = 0 Dangerous builds = 0 428 -1826.82014360195 eV 2.27722443126663 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00