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_Ni__SM_078420412697_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -42.6981 0) to (34.86 42.6981 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.98 4.93747 5.75041 Created 1184 atoms create_atoms CPU = 0.000422955 secs 1184 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.98 4.93747 5.75041 Created 1184 atoms create_atoms CPU = 0.000266075 secs 1184 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 = 12 29 3 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 40 atoms, new total = 2328 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 = 12 29 3 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) = 14.58 | 14.58 | 14.58 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10231.148 0 -10231.148 8355.1562 49 0 -10308.818 0 -10308.818 -4967.7462 Loop time of 3.03961 on 1 procs for 49 steps with 2328 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10231.1482624 -10308.8099707 -10308.8176814 Force two-norm initial, final = 82.2444 0.34773 Force max component initial, final = 11.4318 0.0426909 Final line search alpha, max atom move = 1 0.0426909 Iterations, force evaluations = 49 96 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0301 | 3.0301 | 3.0301 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0042756 | 0.0042756 | 0.0042756 | 0.0 | 0.14 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00528 | | | 0.17 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6245 ave 6245 max 6245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90192 ave 90192 max 90192 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180384 ave 180384 max 180384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180384 Ave neighs/atom = 77.4845 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 : 49 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.59 | 14.59 | 14.59 Mbytes Step Temp E_pair E_mol TotEng Press Volume 49 0 -10308.818 0 -10308.818 -4967.7462 25677.703 52 0 -10308.966 0 -10308.966 334.82743 25603.557 Loop time of 0.198528 on 1 procs for 3 steps with 2328 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10308.8176814 -10308.9653863 -10308.9655557 Force two-norm initial, final = 141.8 0.45032 Force max component initial, final = 112.625 0.0929061 Final line search alpha, max atom move = 0.000384974 3.57665e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19722 | 0.19722 | 0.19722 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022602 | 0.00022602 | 0.00022602 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001082 | | | 0.55 Nlocal: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6125 ave 6125 max 6125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90424 ave 90424 max 90424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180848 ave 180848 max 180848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180848 Ave neighs/atom = 77.6838 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 = 12 29 3 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) = 13.46 | 13.46 | 13.46 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10308.966 0 -10308.966 334.82743 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90440 ave 90440 max 90440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180880 ave 180880 max 180880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180880 Ave neighs/atom = 77.6976 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) = 13.46 | 13.46 | 13.46 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 -10308.966 -10308.966 34.819899 85.396255 8.610611 334.82743 334.82743 -5.8070325 1010.8587 -0.56942883 2.1892663 1455.6593 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2328 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: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6138 ave 6138 max 6138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 90440 ave 90440 max 90440 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 180880 ave 180880 max 180880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180880 Ave neighs/atom = 77.6976 Neighbor list builds = 0 Dangerous builds = 0 2328 -10308.9655556544 eV 2.18926628147605 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03