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_AlmyrasSangiovanniSarakinos_2019_NAlTi__SM_871795249052_000 # For Simulator : LAMMPS 10 Aug 2015 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 4.047 4.047 4.047 Created orthogonal box = (0 -70.1001 0) to (28.6166 70.1001 9.91308) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 6.86799 6.07499 6.60872 Created 1203 atoms create_atoms CPU = 0.000402927 secs 1203 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 6.86799 6.07499 6.60872 Created 1203 atoms create_atoms CPU = 0.000294209 secs 1203 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 9 40 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 22 atoms, new total = 2384 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 9 40 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) = 15.78 | 15.78 | 15.78 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7953.9062 0 -7953.9062 2469.3239 46 0 -7989.5602 0 -7989.5602 -3092.1858 Loop time of 3.26626 on 1 procs for 46 steps with 2384 atoms 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7953.90617806 -7989.55253989 -7989.56021107 Force two-norm initial, final = 28.2047 0.266282 Force max component initial, final = 4.6574 0.0406506 Final line search alpha, max atom move = 1 0.0406506 Iterations, force evaluations = 46 84 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2499 | 3.2499 | 3.2499 | 0.0 | 99.50 Neigh | 0.008311 | 0.008311 | 0.008311 | 0.0 | 0.25 Comm | 0.0039194 | 0.0039194 | 0.0039194 | 0.0 | 0.12 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004077 | | | 0.12 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7072 ave 7072 max 7072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101790 ave 101790 max 101790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203580 ave 203580 max 203580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203580 Ave neighs/atom = 85.3943 Neighbor list builds = 1 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) = 15.78 | 15.78 | 15.78 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -7989.5602 0 -7989.5602 -3092.1858 39771.85 49 0 -7989.6635 0 -7989.6635 -696.9297 39649.772 Loop time of 0.20705 on 1 procs for 3 steps with 2384 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7989.56021107 -7989.66333391 -7989.66345216 Force two-norm initial, final = 94.5282 0.281041 Force max component initial, final = 68.6902 0.0748141 Final line search alpha, max atom move = 0.000796837 5.96146e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.20596 | 0.20596 | 0.20596 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00023007 | 0.00023007 | 0.00023007 | 0.0 | 0.11 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0008607 | | | 0.42 Nlocal: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7077 ave 7077 max 7077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101803 ave 101803 max 101803 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203606 ave 203606 max 203606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203606 Ave neighs/atom = 85.4052 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 9 40 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) = 14.66 | 14.66 | 14.66 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7989.6635 0 -7989.6635 -696.9297 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101856 ave 101856 max 101856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203712 ave 203712 max 203712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203712 Ave neighs/atom = 85.4497 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) = 14.66 | 14.66 | 14.66 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 -7989.6635 -7989.6635 28.5681 140.20027 9.8994366 -696.9297 -696.9297 -0.41544665 -2087.3547 -3.0189409 2.5975933 961.62991 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2384 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: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7087 ave 7087 max 7087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 101856 ave 101856 max 101856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 203712 ave 203712 max 203712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 203712 Ave neighs/atom = 85.4497 Neighbor list builds = 0 Dangerous builds = 0 2384 -7989.66345215944 eV 2.59759330058844 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:03