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_Ni__SM_078420412697_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 -40.7666 0) to (28.8238 40.7666 4.98) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.59268 6.08404 4.98 Created 538 atoms create_atoms CPU = 0.000316143 secs 538 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.59268 6.08404 4.98 Created 538 atoms create_atoms CPU = 0.00020504 secs 538 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 28 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 12 atoms, new total = 1064 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 28 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) = 12.22 | 12.22 | 12.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4686.627 0 -4686.627 8375.4266 75 0 -4722.4515 0 -4722.4515 -9416.8762 Loop time of 1.80149 on 1 procs for 75 steps with 1064 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 = -4686.62704107 -4722.4467936 -4722.45147349 Force two-norm initial, final = 48.8095 0.242119 Force max component initial, final = 16.4354 0.0693895 Final line search alpha, max atom move = 0.913926 0.0634169 Iterations, force evaluations = 75 135 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7884 | 1.7884 | 1.7884 | 0.0 | 99.27 Neigh | 0.0045907 | 0.0045907 | 0.0045907 | 0.0 | 0.25 Comm | 0.0045838 | 0.0045838 | 0.0045838 | 0.0 | 0.25 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.003913 | | | 0.22 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41476 ave 41476 max 41476 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82952 ave 82952 max 82952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82952 Ave neighs/atom = 77.9624 Neighbor list builds = 2 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 : 75 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.22 | 12.22 | 12.22 Mbytes Step Temp E_pair E_mol TotEng Press Volume 75 0 -4722.4515 0 -4722.4515 -9416.8762 11703.489 79 0 -4722.6166 0 -4722.6166 -2148.4798 11657.273 Loop time of 0.093981 on 1 procs for 4 steps with 1064 atoms 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4722.45147349 -4722.61227748 -4722.61655501 Force two-norm initial, final = 97.7715 1.05358 Force max component initial, final = 87.3221 0.73549 Final line search alpha, max atom move = 0.000119388 8.78086e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.093171 | 0.093171 | 0.093171 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.18 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0006378 | | | 0.68 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41488 ave 41488 max 41488 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82976 ave 82976 max 82976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82976 Ave neighs/atom = 77.985 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 28 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) = 11.1 | 11.1 | 11.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4722.6166 0 -4722.6166 -2148.4798 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1064 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 | | 1.192e-06 | | |100.00 Nlocal: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41498 ave 41498 max 41498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82996 ave 82996 max 82996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82996 Ave neighs/atom = 78.0038 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) = 11.1 | 11.1 | 11.1 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 -4722.6166 -4722.6166 28.722682 81.533156 4.9778032 -2148.4798 -2148.4798 -100.73112 -6247.9012 -96.807138 2.3040489 525.82672 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1064 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: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4542 ave 4542 max 4542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 41498 ave 41498 max 41498 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82996 ave 82996 max 82996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82996 Ave neighs/atom = 78.0038 Neighbor list builds = 0 Dangerous builds = 0 1064 -4722.61655501099 eV 2.30404892540646 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01