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_Wagner_2007_Cu__SM_521856783904_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.62 3.62 3.62 Created orthogonal box = (0 -58.8217 0) to (20.7953 58.8217 5.11945) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.67145 6.23828 5.11945 Created 530 atoms create_atoms CPU = 0.000380039 secs 530 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.67145 6.23828 5.11945 Created 530 atoms create_atoms CPU = 0.000258923 secs 530 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXNSvNs/library.meam with DATE: 2012-06-29 Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXNSvNs/Cu.meam with DATE: 2007-06-11 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 = 7 40 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 8 atoms, new total = 1052 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 = 7 40 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) = 12.29 | 12.29 | 12.29 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3691.6524 0 -3691.6524 5181.2301 25 0 -3713.3484 0 -3713.3484 -2155.4137 Loop time of 0.373734 on 1 procs for 25 steps with 1052 atoms 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3691.65244106 -3713.34567617 -3713.34836444 Force two-norm initial, final = 38.7403 0.267479 Force max component initial, final = 10.0697 0.07756 Final line search alpha, max atom move = 1 0.07756 Iterations, force evaluations = 25 46 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37057 | 0.37057 | 0.37057 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.001899 | 0.001899 | 0.001899 | 0.0 | 0.51 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001263 | | | 0.34 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5304 ave 5304 max 5304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40778 ave 40778 max 40778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81556 ave 81556 max 81556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81556 Ave neighs/atom = 77.5247 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 : 25 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 12.29 | 12.29 | 12.29 Mbytes Step Temp E_pair E_mol TotEng Press Volume 25 0 -3713.3484 0 -3713.3484 -2155.4137 12524.384 27 0 -3713.3619 0 -3713.3619 -164.51013 12506.263 Loop time of 0.0416789 on 1 procs for 2 steps with 1052 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3713.34836444 -3713.36190891 -3713.36193487 Force two-norm initial, final = 26.5128 0.364804 Force max component initial, final = 18.932 0.178034 Final line search alpha, max atom move = 0.00281586 0.000501319 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.040948 | 0.040948 | 0.040948 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00017214 | 0.00017214 | 0.00017214 | 0.0 | 0.41 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0005586 | | | 1.34 Nlocal: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5318 ave 5318 max 5318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40752 ave 40752 max 40752 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81504 ave 81504 max 81504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81504 Ave neighs/atom = 77.4753 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 = 7 40 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) = 11.16 | 11.16 | 11.16 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3713.3619 0 -3713.3619 -164.51013 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5318 ave 5318 max 5318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40756 ave 40756 max 40756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81512 ave 81512 max 81512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81512 Ave neighs/atom = 77.4829 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) = 11.16 | 11.16 | 11.16 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 -3713.3619 -3713.3619 20.778976 117.64332 5.1160665 -164.51013 -164.51013 22.790001 -504.14865 -12.171742 2.3092359 408.22172 Loop time of 2.14577e-06 on 1 procs for 0 steps with 1052 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: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5318 ave 5318 max 5318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 40756 ave 40756 max 40756 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81512 ave 81512 max 81512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81512 Ave neighs/atom = 77.4829 Neighbor list builds = 0 Dangerous builds = 0 1052 -3713.36193487475 eV 2.30923585276212 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00