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 -32.1178 0) to (27.8121 32.1178 5.4544) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.99192 4.94071 5.4544 Created 316 atoms create_atoms CPU = 0.000294209 secs 316 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.99192 4.94071 5.4544 Created 315 atoms create_atoms CPU = 0.000180006 secs 315 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 = 7 16 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 8 atoms, new total = 623 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 = 7 16 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) = 7.138 | 7.138 | 7.138 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4199.2227 0 -4199.2227 14661.048 32 0 -4249.7126 0 -4249.7126 14440.66 Loop time of 0.195054 on 1 procs for 32 steps with 623 atoms 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4199.22273277 -4249.71209512 -4249.71262564 Force two-norm initial, final = 36.8794 2.89418 Force max component initial, final = 8.50206 1.16356 Final line search alpha, max atom move = 0.0189531 0.022053 Iterations, force evaluations = 32 66 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.19075 | 0.19075 | 0.19075 | 0.0 | 97.79 Neigh | 0.0011811 | 0.0011811 | 0.0011811 | 0.0 | 0.61 Comm | 0.0019569 | 0.0019569 | 0.0019569 | 0.0 | 1.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001164 | | | 0.60 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50250 ave 50250 max 50250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50250 Ave neighs/atom = 80.6581 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 : 32 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.138 | 7.138 | 7.138 Mbytes Step Temp E_pair E_mol TotEng Press Volume 32 0 -4249.7126 0 -4249.7126 14440.66 9744.4324 35 0 -4249.8734 0 -4249.8734 2941.9865 9777.7016 Loop time of 0.0120399 on 1 procs for 3 steps with 623 atoms 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4249.71262564 -4249.86932994 -4249.87343581 Force two-norm initial, final = 110.688 5.44749 Force max component initial, final = 88.3968 3.04788 Final line search alpha, max atom move = 0.000110617 0.000337148 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.011552 | 0.011552 | 0.011552 | 0.0 | 95.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012922 | 0.00012922 | 0.00012922 | 0.0 | 1.07 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003591 | | | 2.98 Nlocal: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4373 ave 4373 max 4373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 50133 ave 50133 max 50133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50133 Ave neighs/atom = 80.4703 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 = 7 16 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) = 6.769 | 6.769 | 6.769 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4249.8734 0 -4249.8734 2941.9865 Loop time of 9.53674e-07 on 1 procs for 0 steps with 623 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: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48770 ave 48770 max 48770 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 = 48770 Ave neighs/atom = 78.2825 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) = 6.769 | 6.769 | 6.769 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 -4249.8734 -4249.8734 27.841887 64.235588 5.4671678 2941.9865 2941.9865 -499.96069 9769.0599 -443.13977 2.2953704 630.4803 Loop time of 9.53674e-07 on 1 procs for 0 steps with 623 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: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4365 ave 4365 max 4365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 48770 ave 48770 max 48770 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97540 ave 97540 max 97540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97540 Ave neighs/atom = 156.565 Neighbor list builds = 0 Dangerous builds = 0 623 -4249.87343580835 eV 2.29537044275179 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00