LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52043 3.52043 3.52043 Created orthogonal box = (0 -65.2977 0) to (23.085 65.2977 4.97863) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90546 6.07388 4.97863 Created 690 atoms create_atoms CPU = 0.00148892 secs 690 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90546 6.07388 4.97863 Created 690 atoms create_atoms CPU = 0.00127101 secs 690 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 8 45 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 kim, perpetual attributes: full, newton off, cut 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 1368 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 8 45 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7864.7938 0 -7864.7938 1875.2636 78 0 -7896.9147 0 -7896.9147 -6879.2071 Loop time of 26.266 on 1 procs for 78 steps with 1368 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7864.79382587 -7896.90764363 -7896.91468049 Force two-norm initial, final = 30.6489 0.26809 Force max component initial, final = 8.68087 0.0334859 Final line search alpha, max atom move = 1 0.0334859 Iterations, force evaluations = 78 134 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.247 | 26.247 | 26.247 | 0.0 | 99.93 Neigh | 0.0038021 | 0.0038021 | 0.0038021 | 0.0 | 0.01 Comm | 0.009155 | 0.009155 | 0.009155 | 0.0 | 0.03 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.006464 | | | 0.02 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5937 ave 5937 max 5937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106248 ave 106248 max 106248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106248 Ave neighs/atom = 77.6667 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:178) Setting up cg style minimization ... Unit style : metal Current step : 78 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.076 | 5.076 | 5.076 Mbytes Step Temp E_pair E_mol TotEng Press Volume 78 0 -7896.9147 0 -7896.9147 -6879.2071 15009.542 80 0 -7896.9474 0 -7896.9474 -3531.9015 14983.955 Loop time of 0.927712 on 1 procs for 2 steps with 1368 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7896.91468049 -7896.9474309 -7896.94743951 Force two-norm initial, final = 54.2204 0.324376 Force max component initial, final = 39.6127 0.15483 Final line search alpha, max atom move = 0.00315264 0.000488123 Iterations, force evaluations = 2 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92669 | 0.92669 | 0.92669 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00022888 | 0.00022888 | 0.00022888 | 0.0 | 0.02 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0007892 | | | 0.09 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5937 ave 5937 max 5937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106240 ave 106240 max 106240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106240 Ave neighs/atom = 77.6608 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 8 45 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 pair build: full/bin/atomonly stencil: full/bin/3d 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 attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.214 | 5.214 | 5.214 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7896.9474 0 -7896.9474 -3531.9015 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1368 atoms 157.3% 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 | | 1.907e-06 | | |100.00 Nlocal: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5937 ave 5937 max 5937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106248 ave 106248 max 106248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106248 Ave neighs/atom = 77.6667 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) = 5.214 | 5.214 | 5.214 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 -7896.9474 -7896.9474 23.064159 130.59539 4.9746326 -3531.9015 -3531.9015 16.540447 -10603.021 -9.2238147 2.2922907 373.48012 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1368 atoms 419.4% 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: 1368 ave 1368 max 1368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5937 ave 5937 max 5937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 53124 ave 53124 max 53124 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 106248 ave 106248 max 106248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 106248 Ave neighs/atom = 77.6667 Neighbor list builds = 0 Dangerous builds = 0 1368 -3334.93906469155 eV 2.29229074417895 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:28