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_LiyanageSeongGonHouze_2014_FeC__SM_652425777808_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.60413 3.60413 3.60413 Created orthogonal box = (0 -68.9546 0) to (39.8089 68.9546 6.24253) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.87344 5.27494 6.24253 Created 1466 atoms create_atoms CPU = 0.000547886 secs 1466 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.87344 5.27494 6.24253 Created 1466 atoms create_atoms CPU = 0.000468016 secs 1466 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 43 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 32 atoms, new total = 2900 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 43 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) = 17.51 | 17.51 | 17.51 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11981.093 0 -11981.093 6228.2996 757 0 -12265.776 0 -12265.776 -17902.352 Loop time of 53.8052 on 1 procs for 757 steps with 2900 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11981.0928683 -12265.763719 -12265.7759329 Force two-norm initial, final = 102.352 0.418387 Force max component initial, final = 27.6621 0.0875278 Final line search alpha, max atom move = 1 0.0875278 Iterations, force evaluations = 757 1496 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.493 | 53.493 | 53.493 | 0.0 | 99.42 Neigh | 0.10874 | 0.10874 | 0.10874 | 0.0 | 0.20 Comm | 0.11193 | 0.11193 | 0.11193 | 0.0 | 0.21 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0919 | | | 0.17 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10003 ave 10003 max 10003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145614 ave 145614 max 145614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 291228 ave 291228 max 291228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291228 Ave neighs/atom = 100.423 Neighbor list builds = 12 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 : 757 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.01 | 18.01 | 18.01 Mbytes Step Temp E_pair E_mol TotEng Press Volume 757 0 -12265.776 0 -12265.776 -17902.352 34271.62 770 0 -12269.666 0 -12269.666 -10052.018 34108.877 Loop time of 0.526004 on 1 procs for 13 steps with 2900 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12265.7759329 -12269.6653405 -12269.6660402 Force two-norm initial, final = 566.15 1.87981 Force max component initial, final = 546.842 0.520972 Final line search alpha, max atom move = 0.000207579 0.000108143 Iterations, force evaluations = 13 14 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52121 | 0.52121 | 0.52121 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00092173 | 0.00092173 | 0.00092173 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003876 | | | 0.74 Nlocal: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10064 ave 10064 max 10064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 145998 ave 145998 max 145998 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 291996 ave 291996 max 291996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 291996 Ave neighs/atom = 100.688 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 13 43 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) = 17.3 | 17.3 | 17.3 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12269.666 0 -12269.666 -10052.018 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10022 ave 10022 max 10022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147496 ave 147496 max 147496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294992 ave 294992 max 294992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294992 Ave neighs/atom = 101.721 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) = 17.3 | 17.3 | 17.3 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 -12269.666 -12269.666 39.329508 137.90929 6.2886206 -10052.018 -10052.018 24.176623 -30172.918 -7.3121456 2.2783142 7907.2458 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2900 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: 2900 ave 2900 max 2900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10022 ave 10022 max 10022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 147496 ave 147496 max 147496 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 294992 ave 294992 max 294992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 294992 Ave neighs/atom = 101.721 Neighbor list builds = 0 Dangerous builds = 0 2900 -12269.6660401723 eV 2.27831416198505 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:54