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 = 2.57097 2.57097 2.57097 Created orthogonal box = (0 -33.6224 0) to (15.8485 33.6224 3.6359) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.33653 4.12875 3.6359 Created 458 atoms create_atoms CPU = 0.000388145 secs 458 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.33653 4.12875 3.6359 Created 458 atoms create_atoms CPU = 0.000233889 secs 458 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 15 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 9.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 26 atoms, new total = 890 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 15 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.113 | 7.113 | 7.113 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2636.6885 0 2636.6885 18763820 1 0 2636.6885 0 2636.6885 18763820 Loop time of 0.803986 on 1 procs for 1 steps with 890 atoms 100.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2636.68853709 2636.68853709 2636.68853709 Force two-norm initial, final = 207.959 207.959 Force max component initial, final = 31.8942 31.8942 Final line search alpha, max atom move = 1.82502e-13 5.82077e-12 Iterations, force evaluations = 1 35 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79991 | 0.79991 | 0.79991 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0031276 | 0.0031276 | 0.0031276 | 0.0 | 0.39 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.000947 | | | 0.12 Nlocal: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14464 ave 14464 max 14464 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: 665948 ave 665948 max 665948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665948 Ave neighs/atom = 748.256 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 : 1 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 7.113 | 7.113 | 7.113 Mbytes Step Temp E_pair E_mol TotEng Press Volume 1 0 2636.6885 0 2636.6885 18763820 3874.897 2 0 2636.6885 0 2636.6885 18763820 3874.897 Loop time of 0.842371 on 1 procs for 1 steps with 890 atoms 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = linesearch alpha is zero Energy initial, next-to-last, final = 2636.68853709 2636.68853709 2636.68853709 Force two-norm initial, final = 64450.6 64450.6 Force max component initial, final = 45711.1 45711.1 Final line search alpha, max atom move = 2.54676e-18 1.16415e-13 Iterations, force evaluations = 1 34 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83192 | 0.83192 | 0.83192 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0028203 | 0.0028203 | 0.0028203 | 0.0 | 0.33 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.007626 | | | 0.91 Nlocal: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14464 ave 14464 max 14464 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: 665948 ave 665948 max 665948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665948 Ave neighs/atom = 748.256 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 = 9.2 ghost atom cutoff = 9.2 binsize = 4.6, bins = 4 15 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2 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) = 7.251 | 7.251 | 7.251 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 2636.6885 0 2636.6885 18763820 Loop time of 1.19209e-06 on 1 procs for 0 steps with 890 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: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14464 ave 14464 max 14464 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: 665948 ave 665948 max 665948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665948 Ave neighs/atom = 748.256 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) = 7.251 | 7.251 | 7.251 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 2636.6885 2636.6885 15.848537 67.244788 3.6359037 18763820 18763820 18786238 18604791 18900430 1.8179518 477.17352 Loop time of 1.90735e-06 on 1 procs for 0 steps with 890 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: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 14464 ave 14464 max 14464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 332974 ave 332974 max 332974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 665948 ave 665948 max 665948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 665948 Ave neighs/atom = 748.256 Neighbor list builds = 0 Dangerous builds = 0 890 2636.68853708612 eV 1.81795183242261 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02