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_Cu__SM_239791545509_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62039 3.62039 3.62039 Created orthogonal box = (0 -41.9126 0) to (29.6341 41.9126 5.12) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.74991 6.25508 5.12 Created 538 atoms create_atoms CPU = 0.000498056 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.74991 6.25508 5.12 Created 538 atoms create_atoms CPU = 0.000347853 secs 538 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 = 10 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 = 1068 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 = 10 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) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3740.1318 0 -3740.1318 9606.4366 29 0 -3771.9019 0 -3771.9019 -1450.0492 Loop time of 0.425386 on 1 procs for 29 steps with 1068 atoms 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3740.13176094 -3771.89829175 -3771.90185807 Force two-norm initial, final = 48.6565 0.17065 Force max component initial, final = 11.4051 0.0297301 Final line search alpha, max atom move = 1 0.0297301 Iterations, force evaluations = 29 51 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42214 | 0.42214 | 0.42214 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001791 | 0.001791 | 0.001791 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001457 | | | 0.34 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4569 ave 4569 max 4569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41372 ave 41372 max 41372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82744 ave 82744 max 82744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82744 Ave neighs/atom = 77.4757 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 : 29 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.21 | 12.21 | 12.21 Mbytes Step Temp E_pair E_mol TotEng Press Volume 29 0 -3771.9019 0 -3771.9019 -1450.0492 12718.538 31 0 -3771.9127 0 -3771.9127 288.93773 12703.011 Loop time of 0.0418198 on 1 procs for 2 steps with 1068 atoms 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3771.90185807 -3771.91229176 -3771.91272248 Force two-norm initial, final = 23.391 0.174629 Force max component initial, final = 19.0759 0.0373029 Final line search alpha, max atom move = 0.000467359 1.74338e-05 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041161 | 0.041161 | 0.041161 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00014806 | 0.00014806 | 0.00014806 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005109 | | | 1.22 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4557 ave 4557 max 4557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41250 ave 41250 max 41250 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82500 ave 82500 max 82500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82500 Ave neighs/atom = 77.2472 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 = 10 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) = 11.09 | 11.09 | 11.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3771.9127 0 -3771.9127 288.93773 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1068 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 | | 1.192e-06 | | |100.00 Nlocal: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4557 ave 4557 max 4557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41254 ave 41254 max 41254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82508 ave 82508 max 82508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82508 Ave neighs/atom = 77.2547 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) = 11.09 | 11.09 | 11.09 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 -3771.9127 -3771.9127 29.6066 83.825252 5.1185064 288.93773 288.93773 -0.53958414 872.05625 -4.7034779 2.3896481 538.1733 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1068 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: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4557 ave 4557 max 4557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41254 ave 41254 max 41254 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82508 ave 82508 max 82508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82508 Ave neighs/atom = 77.2547 Neighbor list builds = 0 Dangerous builds = 0 1068 -3771.91272248189 eV 2.38964811193174 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00