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_PascuetFernandez_2015_Al__SM_811588957187_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.05 4.05 4.05 Created orthogonal box = (0 -61.1577 0) to (43.2422 61.1577 5.72756) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.82771 5.90079 5.72756 Created 916 atoms create_atoms CPU = 0.000653982 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.82771 5.90079 5.72756 Created 916 atoms create_atoms CPU = 0.000546932 secs 916 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 35 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 24 atoms, new total = 1808 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 35 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) = 14.13 | 14.13 | 14.13 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6019.7592 0 -6019.7592 4562.5296 34 0 -6058.9605 0 -6058.9605 -3474.2554 Loop time of 1.13201 on 1 procs for 34 steps with 1808 atoms 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6019.75919221 -6058.95515446 -6058.96045017 Force two-norm initial, final = 44.8727 0.298194 Force max component initial, final = 9.02498 0.0263255 Final line search alpha, max atom move = 1 0.0263255 Iterations, force evaluations = 34 62 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1263 | 1.1263 | 1.1263 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028806 | 0.0028806 | 0.0028806 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002794 | | | 0.25 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6837 ave 6837 max 6837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 70268 ave 70268 max 70268 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140536 ave 140536 max 140536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140536 Ave neighs/atom = 77.7301 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 : 34 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.16 | 14.16 | 14.16 Mbytes Step Temp E_pair E_mol TotEng Press Volume 34 0 -6058.9605 0 -6058.9605 -3474.2554 30294.118 37 0 -6059.0725 0 -6059.0725 -681.09779 30183.164 Loop time of 0.0973349 on 1 procs for 3 steps with 1808 atoms 102.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6058.96045017 -6059.07138559 -6059.07254707 Force two-norm initial, final = 85.1371 2.5063 Force max component initial, final = 68.6117 2.48688 Final line search alpha, max atom move = 0.000131545 0.000327138 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.096306 | 0.096306 | 0.096306 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00021434 | 0.00021434 | 0.00021434 | 0.0 | 0.22 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008149 | | | 0.84 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71416 ave 71416 max 71416 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 142832 ave 142832 max 142832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 142832 Ave neighs/atom = 79 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 13 35 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) = 13.04 | 13.04 | 13.04 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6059.0725 0 -6059.0725 -681.09779 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71768 ave 71768 max 71768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143536 ave 143536 max 143536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143536 Ave neighs/atom = 79.3894 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) = 13.04 | 13.04 | 13.04 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 -6059.0725 -6059.0725 43.183268 122.31538 5.7143676 -681.09779 -681.09779 131.82841 -2177.0144 1.8926062 2.6059479 704.75677 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 71768 ave 71768 max 71768 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 143536 ave 143536 max 143536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 143536 Ave neighs/atom = 79.3894 Neighbor list builds = 0 Dangerous builds = 0 1808 -6059.07254706845 eV 2.60594792154935 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01