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_MaiselKoZhang_2017_VNiTi__SM_971529344487_000 # For Simulator : LAMMPS 12 Dec 2018 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52139 3.52139 3.52139 Created orthogonal box = (0 -36.9362 0) to (45.2331 36.9362 8.62561) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75694 5.37202 5.75041 Created 1322 atoms create_atoms CPU = 0.000447989 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75694 5.37202 5.75041 Created 1322 atoms create_atoms CPU = 0.000347853 secs 1322 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 22 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 52 atoms, new total = 2592 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 22 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) = 18.16 | 18.16 | 18.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11425.907 0 -11425.907 -4527.1881 50 0 -11468.195 0 -11468.195 -20915.367 Loop time of 4.84421 on 1 procs for 50 steps with 2592 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 = -11425.9072535 -11468.1849648 -11468.1946991 Force two-norm initial, final = 29.4457 0.337838 Force max component initial, final = 3.90387 0.044624 Final line search alpha, max atom move = 1 0.044624 Iterations, force evaluations = 50 89 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8221 | 4.8221 | 4.8221 | 0.0 | 99.54 Neigh | 0.011828 | 0.011828 | 0.011828 | 0.0 | 0.24 Comm | 0.0049596 | 0.0049596 | 0.0049596 | 0.0 | 0.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005295 | | | 0.11 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7826 ave 7826 max 7826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171952 ave 171952 max 171952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343904 ave 343904 max 343904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343904 Ave neighs/atom = 132.679 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 : 50 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 18.19 | 18.19 | 18.19 Mbytes Step Temp E_pair E_mol TotEng Press Volume 50 0 -11468.195 0 -11468.195 -20915.367 28822.282 56 0 -11469.443 0 -11469.443 -6615.8229 28591.293 Loop time of 0.509734 on 1 procs for 6 steps with 2592 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 = -11468.1946991 -11469.4406428 -11469.4428278 Force two-norm initial, final = 427.338 0.421536 Force max component initial, final = 334.017 0.0344749 Final line search alpha, max atom move = 9.0329e-05 3.11409e-06 Iterations, force evaluations = 6 8 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50755 | 0.50755 | 0.50755 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00040603 | 0.00040603 | 0.00040603 | 0.0 | 0.08 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001775 | | | 0.35 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7804 ave 7804 max 7804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 171950 ave 171950 max 171950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 343900 ave 343900 max 343900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343900 Ave neighs/atom = 132.677 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 22 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) = 17.08 | 17.08 | 17.08 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11469.443 0 -11469.443 -6615.8229 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172528 ave 172528 max 172528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345056 ave 345056 max 345056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345056 Ave neighs/atom = 133.123 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) = 17.08 | 17.08 | 17.08 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 -11469.443 -11469.443 45.097579 73.872379 8.5821972 -6615.8229 -6615.8229 -1.9260917 -19845.568 0.025468423 2.2413886 1387.0092 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2592 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: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7809 ave 7809 max 7809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 172528 ave 172528 max 172528 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345056 ave 345056 max 345056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345056 Ave neighs/atom = 133.123 Neighbor list builds = 0 Dangerous builds = 0 2592 -11469.4428277646 eV 2.241388606132 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:05