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 = 3.615 3.615 3.615 Created orthogonal box = (0 -40.9027 0) to (17.7098 40.9027 6.26136) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 Created 396 atoms create_atoms CPU = 0.000290155 secs 396 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.90327 5.11238 6.26136 Created 396 atoms create_atoms CPU = 0.000157833 secs 396 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 6 26 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 6.42838 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 25 atoms, new total = 767 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 6 26 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2651.7669 0 -2651.7669 7889.7004 99 0 -2684.3427 0 -2684.3427 5905.4281 Loop time of 0.252221 on 1 procs for 99 steps with 767 atoms 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2651.76688847 -2684.34002623 -2684.34270021 Force two-norm initial, final = 20.6579 0.130458 Force max component initial, final = 3.25968 0.014032 Final line search alpha, max atom move = 1 0.014032 Iterations, force evaluations = 99 161 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.23664 | 0.23664 | 0.23664 | 0.0 | 93.82 Neigh | 0.0089869 | 0.0089869 | 0.0089869 | 0.0 | 3.56 Comm | 0.0036819 | 0.0036819 | 0.0036819 | 0.0 | 1.46 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002912 | | | 1.15 Nlocal: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3743 ave 3743 max 3743 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: 66068 ave 66068 max 66068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66068 Ave neighs/atom = 86.1382 Neighbor list builds = 4 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 : 99 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.572 | 4.572 | 4.572 Mbytes Step Temp E_pair E_mol TotEng Press Volume 99 0 -2684.3427 0 -2684.3427 5905.4281 9071.2006 102 0 -2684.3942 0 -2684.3942 1257.681 9099.7966 Loop time of 0.00533986 on 1 procs for 3 steps with 767 atoms 187.3% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2684.34270021 -2684.39310981 -2684.39424877 Force two-norm initial, final = 43.2224 1.09458 Force max component initial, final = 37.3175 0.890908 Final line search alpha, max atom move = 0.000269372 0.000239986 Iterations, force evaluations = 3 4 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.004987 | 0.004987 | 0.004987 | 0.0 | 93.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 8.3685e-05 | 8.3685e-05 | 8.3685e-05 | 0.0 | 1.57 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.0002692 | | | 5.04 Nlocal: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3809 ave 3809 max 3809 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: 66190 ave 66190 max 66190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66190 Ave neighs/atom = 86.2973 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 = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 6 26 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 4.71 | 4.71 | 4.71 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2684.3942 0 -2684.3942 1257.681 Loop time of 1.19209e-06 on 1 procs for 0 steps with 767 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 | | 1.192e-06 | | |100.00 Nlocal: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 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: 66176 ave 66176 max 66176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66176 Ave neighs/atom = 86.279 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) = 4.71 | 4.71 | 4.71 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 -2684.3942 -2684.3942 17.722689 81.805358 6.2765401 1257.681 1257.681 -156.97377 4038.7643 -108.74742 2.1942141 443.29491 Loop time of 9.53674e-07 on 1 procs for 0 steps with 767 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: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3805 ave 3805 max 3805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 33088 ave 33088 max 33088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66176 ave 66176 max 66176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66176 Ave neighs/atom = 86.279 Neighbor list builds = 0 Dangerous builds = 0 767 -2684.39424876657 eV 2.19421408664187 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00