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_ADP_MishinMehlPapaconstantopoulos_2005_Ni__SM_477692857359_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.52 3.52 3.52 Created orthogonal box = (0 -36.9216 0) to (45.2152 36.9216 8.6222) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.75466 5.3699 5.74814 Created 1322 atoms create_atoms CPU = 0.000692129 secs 1322 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.75466 5.3699 5.74814 Created 1322 atoms create_atoms CPU = 0.000612974 secs 1322 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXsg53Lq/Ni.adp with DATE: 2011-06-20 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 13 21 3 2 neighbor lists, perpetual/occasional/extra = 1 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 13 21 3 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 8.042 | 8.042 | 8.042 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11425.446 0 -11425.446 -2466.7424 51 0 -11467.193 0 -11467.193 -21147.583 Loop time of 1.03226 on 1 procs for 51 steps with 2592 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 = -11425.4462571 -11467.1844091 -11467.1934472 Force two-norm initial, final = 22.5056 0.317189 Force max component initial, final = 2.48789 0.0459224 Final line search alpha, max atom move = 1 0.0459224 Iterations, force evaluations = 51 94 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0172 | 1.0172 | 1.0172 | 0.0 | 98.54 Neigh | 0.0052059 | 0.0052059 | 0.0052059 | 0.0 | 0.50 Comm | 0.0047653 | 0.0047653 | 0.0047653 | 0.0 | 0.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.005105 | | | 0.49 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8077 ave 8077 max 8077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179787 ave 179787 max 179787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179787 Ave neighs/atom = 69.3623 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 : 51 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.044 | 8.044 | 8.044 Mbytes Step Temp E_pair E_mol TotEng Press Volume 51 0 -11467.193 0 -11467.193 -21147.583 28788.121 56 0 -11468.4 0 -11468.4 -7244.17 28555.578 Loop time of 0.0579381 on 1 procs for 5 steps with 2592 atoms 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -11467.1934472 -11468.396939 -11468.4003007 Force two-norm initial, final = 419.368 2.44113 Force max component initial, final = 304.623 2.00941 Final line search alpha, max atom move = 5.34003e-05 0.000107303 Iterations, force evaluations = 5 6 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.056512 | 0.056512 | 0.056512 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.000278 | 0.000278 | 0.000278 | 0.0 | 0.48 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001148 | | | 1.98 Nlocal: 2592 ave 2592 max 2592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8223 ave 8223 max 8223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 179872 ave 179872 max 179872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 179872 Ave neighs/atom = 69.3951 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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 13 21 3 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional, copy from (1) 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) = 7.676 | 7.676 | 7.676 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -11468.4 0 -11468.4 -7244.17 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: 8310 ave 8310 max 8310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180014 ave 180014 max 180014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 180014 Ave neighs/atom = 69.4498 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) = 7.676 | 7.676 | 7.676 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 -11468.4 -11468.4 45.041749 73.843183 8.5854942 -7244.17 -7244.17 112.30999 -21771.753 -73.067205 2.2467278 1357.754 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: 8310 ave 8310 max 8310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 180014 ave 180014 max 180014 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360028 ave 360028 max 360028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360028 Ave neighs/atom = 138.9 Neighbor list builds = 0 Dangerous builds = 0 2592 -11468.4003006972 eV 2.24672782892828 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:01