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_Cu__SM_316120381362_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -53.2065 0) to (18.8101 53.2065 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.87669 5.91144 5.11945 Created 434 atoms create_atoms CPU = 0.000428915 secs 434 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.87669 5.91144 5.11945 Created 434 atoms create_atoms CPU = 0.000314951 secs 434 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 = 7 36 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 12 atoms, new total = 856 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 = 7 36 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) = 11.87 | 11.87 | 11.87 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3000.0081 0 -3000.0081 6113.3068 46 0 -3019.3235 0 -3019.3235 -6387.986 Loop time of 0.853575 on 1 procs for 46 steps with 856 atoms 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3000.00812316 -3019.32096387 -3019.32352206 Force two-norm initial, final = 30.3946 0.120669 Force max component initial, final = 9.33017 0.0212982 Final line search alpha, max atom move = 1 0.0212982 Iterations, force evaluations = 46 70 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84231 | 0.84231 | 0.84231 | 0.0 | 98.68 Neigh | 0.0069489 | 0.0069489 | 0.0069489 | 0.0 | 0.81 Comm | 0.0025585 | 0.0025585 | 0.0025585 | 0.0 | 0.30 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001761 | | | 0.21 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4583 ave 4583 max 4583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33066 ave 33066 max 33066 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66132 ave 66132 max 66132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66132 Ave neighs/atom = 77.257 Neighbor list builds = 3 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.87 | 11.87 | 11.87 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -3019.3235 0 -3019.3235 -6387.986 10247.29 50 0 -3019.3871 0 -3019.3871 -1943.4938 10214.881 Loop time of 0.079623 on 1 procs for 4 steps with 856 atoms 100.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3019.32352206 -3019.38692543 -3019.38714864 Force two-norm initial, final = 46.8516 1.48047 Force max component initial, final = 39.294 1.45407 Final line search alpha, max atom move = 0.000425738 0.000619053 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.078828 | 0.078828 | 0.078828 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00018644 | 0.00018644 | 0.00018644 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006087 | | | 0.76 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4590 ave 4590 max 4590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33064 ave 33064 max 33064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66128 ave 66128 max 66128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66128 Ave neighs/atom = 77.2523 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 = 7 36 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) = 10.75 | 10.75 | 10.75 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3019.3871 0 -3019.3871 -1943.4938 Loop time of 9.53674e-07 on 1 procs for 0 steps with 856 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: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4625 ave 4625 max 4625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33068 ave 33068 max 33068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66136 ave 66136 max 66136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66136 Ave neighs/atom = 77.2617 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) = 10.75 | 10.75 | 10.75 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 -3019.3871 -3019.3871 18.753148 106.41307 5.1187525 -1943.4938 -1943.4938 -227.37677 -5567.3776 -35.727127 2.3272596 495.29981 Loop time of 1.90735e-06 on 1 procs for 0 steps with 856 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 | | 1.907e-06 | | |100.00 Nlocal: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4625 ave 4625 max 4625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33068 ave 33068 max 33068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66136 ave 66136 max 66136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66136 Ave neighs/atom = 77.2617 Neighbor list builds = 0 Dangerous builds = 0 856 -3019.38714864406 eV 2.32725960394955 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01