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 Lattice spacing in x,y,z = 2.85528 2.85528 2.85528 Created orthogonal box = (0 -35.3207 0) to (11.7726 35.3207 2.85528) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.46254 3.46254 2.85528 Created 103 atoms create_atoms CPU = 8.70228e-05 secs 103 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.46254 3.46254 2.85528 Created 103 atoms create_atoms CPU = 3.71933e-05 secs 103 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 4 19 1 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 7.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 3 atoms, new total = 203 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 4 19 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -786.00547 0 -786.00547 79201.924 61 0 -832.05667 0 -832.05667 1006.4321 Loop time of 0.124305 on 1 procs for 61 steps with 203 atoms 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -786.005472612 -832.056086484 -832.056666867 Force two-norm initial, final = 136.98 0.0907405 Force max component initial, final = 46.7489 0.0330649 Final line search alpha, max atom move = 1 0.0330649 Iterations, force evaluations = 61 118 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.12059 | 0.12059 | 0.12059 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0026684 | 0.0026684 | 0.0026684 | 0.0 | 2.15 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001044 | | | 0.84 Nlocal: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3536 ave 3536 max 3536 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: 33994 ave 33994 max 33994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33994 Ave neighs/atom = 167.458 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 : 61 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.424 | 4.424 | 4.424 Mbytes Step Temp E_pair E_mol TotEng Press Volume 61 0 -832.05667 0 -832.05667 1006.4321 2374.5497 64 0 -832.06142 0 -832.06142 1359.258 2373.8803 Loop time of 0.00743294 on 1 procs for 3 steps with 203 atoms 134.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -832.056666867 -832.061191354 -832.061424915 Force two-norm initial, final = 3.94947 0.0989471 Force max component initial, final = 3.40208 0.0238118 Final line search alpha, max atom move = 0.000582672 1.38745e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.0069652 | 0.0069652 | 0.0069652 | 0.0 | 93.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00012207 | 0.00012207 | 0.00012207 | 0.0 | 1.64 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0003457 | | | 4.65 Nlocal: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3253 ave 3253 max 3253 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: 33894 ave 33894 max 33894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33894 Ave neighs/atom = 166.966 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 = 7.8 ghost atom cutoff = 7.8 binsize = 3.9, bins = 4 19 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.8 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) = 4.56 | 4.56 | 4.56 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -832.06142 0 -832.06142 1359.258 Loop time of 9.53674e-07 on 1 procs for 0 steps with 203 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: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3253 ave 3253 max 3253 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: 33904 ave 33904 max 33904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33904 Ave neighs/atom = 167.015 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) = 4.56 | 4.56 | 4.56 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 -832.06142 -832.06142 11.75068 70.64143 2.8598045 1359.258 1359.258 9.3307047 4063.2616 5.1817261 2.2833739 124.54767 Loop time of 2.14577e-06 on 1 procs for 0 steps with 203 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: 203 ave 203 max 203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3253 ave 3253 max 3253 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 16952 ave 16952 max 16952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33904 ave 33904 max 33904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33904 Ave neighs/atom = 167.015 Neighbor list builds = 0 Dangerous builds = 0 203 -832.061424915064 eV 2.28337393708805 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00