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 -43.7489 0) to (53.5768 43.7489 8.8681) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.1375 5.39326 5.91207 Created 1755 atoms create_atoms CPU = 0.000742912 secs 1755 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.1375 5.39326 5.91207 Created 1755 atoms create_atoms CPU = 0.000607967 secs 1755 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 = 18 30 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 54 atoms, new total = 3456 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 = 18 30 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) = 17.09 | 17.09 | 17.09 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12099.506 0 -12099.506 2563.3299 73 0 -12197.891 0 -12197.891 -14239.16 Loop time of 3.05296 on 1 procs for 73 steps with 3456 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 = -12099.5057464 -12197.8797475 -12197.8908784 Force two-norm initial, final = 72.9712 0.312747 Force max component initial, final = 13.743 0.0439427 Final line search alpha, max atom move = 1 0.0439427 Iterations, force evaluations = 73 130 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0371 | 3.0371 | 3.0371 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0069532 | 0.0069532 | 0.0069532 | 0.0 | 0.23 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.008877 | | | 0.29 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8180 ave 8180 max 8180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 132969 ave 132969 max 132969 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 265938 ave 265938 max 265938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 265938 Ave neighs/atom = 76.9497 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 : 73 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 17.1 | 17.1 | 17.1 Mbytes Step Temp E_pair E_mol TotEng Press Volume 73 0 -12197.891 0 -12197.891 -14239.16 41572.384 79 0 -12199.363 0 -12199.363 -2420.22 41219.945 Loop time of 0.158987 on 1 procs for 6 steps with 3456 atoms 100.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -12197.8908784 -12199.362577 -12199.3633568 Force two-norm initial, final = 486.323 0.615804 Force max component initial, final = 349.695 0.0952816 Final line search alpha, max atom move = 0.0001759 1.676e-05 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.15705 | 0.15705 | 0.15705 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00035572 | 0.00035572 | 0.00035572 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001584 | | | 1.00 Nlocal: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133314 ave 133314 max 133314 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266628 ave 266628 max 266628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266628 Ave neighs/atom = 77.1493 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 = 18 30 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) = 15.97 | 15.97 | 15.97 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -12199.363 0 -12199.363 -2420.22 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133392 ave 133392 max 133392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266784 ave 266784 max 266784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266784 Ave neighs/atom = 77.1944 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) = 15.97 | 15.97 | 15.97 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 -12199.363 -12199.363 53.327615 87.497838 8.8340108 -2420.22 -2420.22 -1.1576395 -7255.8132 -3.6892597 2.2967589 1597.5981 Loop time of 9.53674e-07 on 1 procs for 0 steps with 3456 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: 3456 ave 3456 max 3456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 133392 ave 133392 max 133392 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266784 ave 266784 max 266784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266784 Ave neighs/atom = 77.1944 Neighbor list builds = 0 Dangerous builds = 0 3456 -12199.3633568439 eV 2.29675889025027 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03