LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04976 4.04976 4.04976 Created orthogonal box = (0 -51.8663 0) to (25.9311 51.8663 4.04976) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6922 5.6922 4.04976 Created 330 atoms create_atoms CPU = 0.000267982 secs 330 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6922 5.6922 4.04976 Created 330 atoms create_atoms CPU = 0.000112057 secs 330 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 6 24 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 8.6825 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 12 atoms, new total = 648 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 = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 6 24 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 4.931 | 4.931 | 4.931 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2136.5456 0 -2136.5456 1383.9977 87 0 -2146.2149 0 -2146.2149 -6635.2462 Loop time of 0.5103 on 1 procs for 87 steps with 648 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2136.54557923 -2146.21494606 -2146.21494606 Force two-norm initial, final = 15.6754 0.0245186 Force max component initial, final = 4.77854 0.00499757 Final line search alpha, max atom move = 1.52588e-05 7.62569e-08 Iterations, force evaluations = 87 188 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49502 | 0.49502 | 0.49502 | 0.0 | 97.01 Neigh | 0.0061481 | 0.0061481 | 0.0061481 | 0.0 | 1.20 Comm | 0.0061481 | 0.0061481 | 0.0061481 | 0.0 | 1.20 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.002983 | | | 0.58 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 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: 110432 ave 110432 max 110432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110432 Ave neighs/atom = 170.42 Neighbor list builds = 2 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 : 87 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.932 | 4.932 | 4.932 Mbytes Step Temp E_pair E_mol TotEng Press Volume 87 0 -2146.2149 0 -2146.2149 -6635.2462 10893.483 96 0 -2146.3447 0 -2146.3447 -1564.9727 10819.917 Loop time of 0.143359 on 1 procs for 9 steps with 648 atoms 104.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = -2146.21494606 -2146.34470867 -2146.34470867 Force two-norm initial, final = 52.3291 0.568842 Force max component initial, final = 38.627 0.522814 Final line search alpha, max atom move = 2.05852e-08 1.07623e-08 Iterations, force evaluations = 9 48 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.13691 | 0.13691 | 0.13691 | 0.0 | 95.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0015707 | 0.0015707 | 0.0015707 | 0.0 | 1.10 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.004877 | | | 3.40 Nlocal: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 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: 110444 ave 110444 max 110444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110444 Ave neighs/atom = 170.438 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.6825 ghost atom cutoff = 8.6825 binsize = 4.34125, bins = 6 24 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.6825 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) = 5.07 | 5.07 | 5.07 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2146.3447 0 -2146.3447 -1564.9727 Loop time of 9.53674e-07 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 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: 110812 ave 110812 max 110812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110812 Ave neighs/atom = 171.006 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:55) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.07 | 5.07 | 5.07 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 -2146.3447 -2146.3447 25.893833 103.73266 4.0282097 -1564.9727 -1564.9727 77.305173 -4740.2505 -31.972814 2.6092203 200.67974 Loop time of 9.53674e-07 on 1 procs for 0 steps with 648 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: 648 ave 648 max 648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5677 ave 5677 max 5677 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 55406 ave 55406 max 55406 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110812 ave 110812 max 110812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110812 Ave neighs/atom = 171.006 Neighbor list builds = 0 Dangerous builds = 0 648 -2146.34470866628 eV 2.60922028784365 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00