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 = 3.52264 3.52264 3.52264 Created orthogonal box = (0 -62.2258 0) to (35.924 62.2258 6.1014) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.52678 5.58405 6.1014 Created 1251 atoms create_atoms CPU = 0.000544071 secs 1251 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.52678 5.58405 6.1014 Created 1251 atoms create_atoms CPU = 0.000401974 secs 1251 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 22 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 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2472 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 22 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 14.83 | 14.83 | 14.83 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10338.211 0 -10338.211 3694.8588 65 0 -10428.555 0 -10428.555 -11262.115 Loop time of 4.31288 on 1 procs for 65 steps with 2472 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10338.2107486 -10428.5443117 -10428.5545632 Force two-norm initial, final = 59.0737 0.481403 Force max component initial, final = 11.653 0.0613751 Final line search alpha, max atom move = 1 0.0613751 Iterations, force evaluations = 65 117 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2209 | 4.2209 | 4.2209 | 0.0 | 97.87 Neigh | 0.06744 | 0.06744 | 0.06744 | 0.0 | 1.56 Comm | 0.016833 | 0.016833 | 0.016833 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00772 | | | 0.18 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21620 ave 21620 max 21620 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: 1.53425e+06 ave 1.53425e+06 max 1.53425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1534254 Ave neighs/atom = 620.653 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 : 65 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.83 | 14.83 | 14.83 Mbytes Step Temp E_pair E_mol TotEng Press Volume 65 0 -10428.555 0 -10428.555 -11262.115 27278.148 69 0 -10428.934 0 -10428.934 -3846.3464 27167.084 Loop time of 0.187404 on 1 procs for 4 steps with 2472 atoms 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -10428.5545632 -10428.9314802 -10428.9337691 Force two-norm initial, final = 230.427 1.16649 Force max component initial, final = 207.713 0.741226 Final line search alpha, max atom move = 8.94802e-05 6.6325e-05 Iterations, force evaluations = 4 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.18495 | 0.18495 | 0.18495 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00066447 | 0.00066447 | 0.00066447 | 0.0 | 0.35 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00179 | | | 0.96 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21059 ave 21059 max 21059 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: 1.53171e+06 ave 1.53171e+06 max 1.53171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1531710 Ave neighs/atom = 619.624 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 7 22 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 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) = 14.34 | 14.34 | 14.34 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -10428.934 0 -10428.934 -3846.3464 Loop time of 1.90735e-06 on 1 procs for 0 steps with 2472 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 | | 1.907e-06 | | |100.00 Nlocal: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21127 ave 21127 max 21127 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: 1.53433e+06 ave 1.53433e+06 max 1.53433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1534326 Ave neighs/atom = 620.682 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) = 14.34 | 14.34 | 14.34 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 -10428.934 -10428.934 35.808951 124.45159 6.0960845 -3846.3464 -3846.3464 -43.573699 -11454.562 -40.903605 2.2484974 1063.0208 Loop time of 2.14577e-06 on 1 procs for 0 steps with 2472 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: 2472 ave 2472 max 2472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 21127 ave 21127 max 21127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 767163 ave 767163 max 767163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.53433e+06 ave 1.53433e+06 max 1.53433e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1534326 Ave neighs/atom = 620.682 Neighbor list builds = 0 Dangerous builds = 0 2472 -10428.9337690746 eV 2.24849741871076 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:04