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_StarikovKolotovaKuksin_2017_UMo__SM_682749584055_000 # For Simulator : LAMMPS 22 Sep 2017 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 3.1491 3.1491 3.1491 Created orthogonal box = (0 -62.3521 0) to (38.1808 62.3521 7.71369) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.41547 4.4535 5.14246 Created 1181 atoms create_atoms CPU = 0.000604153 secs 1181 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.41547 4.4535 5.14246 Created 1181 atoms create_atoms CPU = 0.000400066 secs 1181 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 10 31 2 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 23 atoms, new total = 2339 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 10 31 2 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) = 8.192 | 8.192 | 8.192 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -15986.864 0 -15986.864 -2526.3225 14 0 -16022.787 0 -16022.787 -4328.5164 Loop time of 0.256326 on 1 procs for 14 steps with 2339 atoms 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -15986.86439 -16022.784836 -16022.7872677 Force two-norm initial, final = 33.8357 2.49163 Force max component initial, final = 4.99186 0.685804 Final line search alpha, max atom move = 0.0512446 0.0351437 Iterations, force evaluations = 14 27 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.2533 | 0.2533 | 0.2533 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0017743 | 0.0017743 | 0.0017743 | 0.0 | 0.69 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001256 | | | 0.49 Nlocal: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 194124 ave 194124 max 194124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 194124 Ave neighs/atom = 82.9944 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 : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 8.192 | 8.192 | 8.192 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -16022.787 0 -16022.787 -4328.5164 36727.268 16 0 -16022.847 0 -16022.847 -519.65761 36684.594 Loop time of 0.0471718 on 1 procs for 2 steps with 2339 atoms 106.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -16022.7872677 -16022.8464837 -16022.8471022 Force two-norm initial, final = 147.229 6.36513 Force max component initial, final = 109.437 4.48331 Final line search alpha, max atom move = 0.000128008 0.0005739 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.045926 | 0.045926 | 0.045926 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00026298 | 0.00026298 | 0.00026298 | 0.0 | 0.56 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0009825 | | | 2.08 Nlocal: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 191822 ave 191822 max 191822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191822 Ave neighs/atom = 82.0103 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 = 8.197 ghost atom cutoff = 8.197 binsize = 4.0985, bins = 10 31 2 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) = 7.824 | 7.824 | 7.824 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -16022.847 0 -16022.847 -519.65761 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2339 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: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192043 ave 192043 max 192043 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 = 192043 Ave neighs/atom = 82.1047 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) = 7.824 | 7.824 | 7.824 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 -16022.847 -16022.847 38.160662 124.7043 7.7087933 -519.65761 -519.65761 141.16792 -1895.8222 195.68148 2.2505916 1136.664 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2339 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: 2339 ave 2339 max 2339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 192043 ave 192043 max 192043 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 384086 ave 384086 max 384086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384086 Ave neighs/atom = 164.209 Neighbor list builds = 0 Dangerous builds = 0 2339 -16022.8471021914 eV 2.25059161361604 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00