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 -33.6263 0) to (19.4124 33.6263 5.4544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.10851 4.71904 5.4544 Created 230 atoms create_atoms CPU = 0.000238895 secs 230 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.10851 4.71904 5.4544 Created 229 atoms create_atoms CPU = 0.000103951 secs 229 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 = 5 17 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 3 atoms, new total = 456 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 = 5 17 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) = 7.081 | 7.081 | 7.081 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3082.464 0 -3082.464 12345.004 17 0 -3112.0459 0 -3112.0459 14792.653 Loop time of 0.0789168 on 1 procs for 17 steps with 456 atoms 101.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3082.46397192 -3112.04370257 -3112.04592194 Force two-norm initial, final = 29.5735 0.63551 Force max component initial, final = 8.72482 0.215769 Final line search alpha, max atom move = 0.0483353 0.0104292 Iterations, force evaluations = 17 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.07757 | 0.07757 | 0.07757 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0008719 | 0.0008719 | 0.0008719 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0004747 | | | 0.60 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 37699 ave 37699 max 37699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37699 Ave neighs/atom = 82.6732 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 : 17 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.081 | 7.081 | 7.081 Mbytes Step Temp E_pair E_mol TotEng Press Volume 17 0 -3112.0459 0 -3112.0459 14792.653 7120.9001 20 0 -3112.1515 0 -3112.1515 3756.4821 7146.9578 Loop time of 0.010891 on 1 procs for 3 steps with 456 atoms 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -3112.04592194 -3112.14926626 -3112.15152599 Force two-norm initial, final = 79.6784 3.29856 Force max component initial, final = 65.6027 3.1182 Final line search alpha, max atom move = 0.000105153 0.000327888 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.010461 | 0.010461 | 0.010461 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00011635 | 0.00011635 | 0.00011635 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003138 | | | 2.88 Nlocal: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 36675 ave 36675 max 36675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36675 Ave neighs/atom = 80.4276 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 = 5 17 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) = 6.713 | 6.713 | 6.713 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -3112.1515 0 -3112.1515 3756.4821 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35640 ave 35640 max 35640 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 = 35640 Ave neighs/atom = 78.1579 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) = 6.713 | 6.713 | 6.713 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 -3112.1515 -3112.1515 19.436031 67.252673 5.4676926 3756.4821 3756.4821 -699.8781 11867.39 101.93399 2.4400665 393.03152 Loop time of 9.53674e-07 on 1 procs for 0 steps with 456 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: 456 ave 456 max 456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 35640 ave 35640 max 35640 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71280 ave 71280 max 71280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71280 Ave neighs/atom = 156.316 Neighbor list builds = 0 Dangerous builds = 0 456 -3112.15152599222 eV 2.44006645494266 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00