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 -55.1477 0) to (27.572 55.1477 3.62039) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.7538 4.7538 3.62039 Created 465 atoms create_atoms CPU = 0.000307083 secs 465 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.7538 4.7538 3.62039 Created 465 atoms create_atoms CPU = 0.000180006 secs 465 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 37 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 14 atoms, new total = 916 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 37 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) = 11.85 | 11.85 | 11.85 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3221.2053 0 -3221.2053 -2614.2475 54 0 -3231.1157 0 -3231.1157 -10408.492 Loop time of 0.61854 on 1 procs for 54 steps with 916 atoms 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3221.20533719 -3231.11285323 -3231.11573442 Force two-norm initial, final = 19.7962 0.157817 Force max component initial, final = 7.84423 0.0340575 Final line search alpha, max atom move = 1 0.0340575 Iterations, force evaluations = 54 98 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.613 | 0.613 | 0.613 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0032957 | 0.0032957 | 0.0032957 | 0.0 | 0.53 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00224 | | | 0.36 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5633 ave 5633 max 5633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35260 ave 35260 max 35260 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70520 ave 70520 max 70520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70520 Ave neighs/atom = 76.9869 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 : 54 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 11.86 | 11.86 | 11.86 Mbytes Step Temp E_pair E_mol TotEng Press Volume 54 0 -3231.1157 0 -3231.1157 -10408.492 11009.849 60 0 -3231.3508 0 -3231.3508 -1225.4227 10937.484 Loop time of 0.048856 on 1 procs for 6 steps with 916 atoms 102.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3231.11573442 -3231.35076151 -3231.3507827 Force two-norm initial, final = 97.7817 0.603335 Force max component initial, final = 72.5118 0.459784 Final line search alpha, max atom move = 0.00221581 0.0010188 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.047822 | 0.047822 | 0.047822 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00024652 | 0.00024652 | 0.00024652 | 0.0 | 0.50 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007877 | | | 1.61 Nlocal: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5608 ave 5608 max 5608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35398 ave 35398 max 35398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70796 ave 70796 max 70796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70796 Ave neighs/atom = 77.2882 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 37 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) = 10.73 | 10.73 | 10.73 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3231.3508 0 -3231.3508 -1225.4227 Loop time of 2.14577e-06 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35398 ave 35398 max 35398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70796 ave 70796 max 70796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70796 Ave neighs/atom = 77.2882 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) = 10.73 | 10.73 | 10.73 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 -3231.3508 -3231.3508 27.524474 110.29542 3.6028067 -1225.4227 -1225.4227 -43.367238 -3565.8764 -67.024441 2.2930202 478.32955 Loop time of 9.53674e-07 on 1 procs for 0 steps with 916 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: 916 ave 916 max 916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5612 ave 5612 max 5612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35398 ave 35398 max 35398 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70796 ave 70796 max 70796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70796 Ave neighs/atom = 77.2882 Neighbor list builds = 0 Dangerous builds = 0 916 -3231.35078270033 eV 2.29302019529627 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00