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 = 2.88265 2.88265 2.88265 Created orthogonal box = (0 -37.8085 0) to (26.7326 37.8085 4.07668) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 4.97351 4.8356 4.07668 Created 345 atoms create_atoms CPU = 0.000283003 secs 345 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 4.97351 4.8356 4.07668 Created 345 atoms create_atoms CPU = 0.000144958 secs 345 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 18 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 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 0 atoms, new total = 690 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 18 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2533.7443 0 -2533.7443 49367.317 309 0 -2668.2839 0 -2668.2839 19863.807 Loop time of 2.06815 on 1 procs for 309 steps with 690 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 = -2533.74426281 -2668.28157938 -2668.28391328 Force two-norm initial, final = 159.807 0.219703 Force max component initial, final = 41.6839 0.0395972 Final line search alpha, max atom move = 1 0.0395972 Iterations, force evaluations = 309 603 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0015 | 2.0015 | 2.0015 | 0.0 | 96.78 Neigh | 0.027358 | 0.027358 | 0.027358 | 0.0 | 1.32 Comm | 0.02765 | 0.02765 | 0.02765 | 0.0 | 1.34 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.01168 | | | 0.56 Nlocal: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6997 ave 6997 max 6997 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: 162330 ave 162330 max 162330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162330 Ave neighs/atom = 235.261 Neighbor list builds = 7 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 : 309 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 4.956 | 4.956 | 4.956 Mbytes Step Temp E_pair E_mol TotEng Press Volume 309 0 -2668.2839 0 -2668.2839 19863.807 8240.7629 328 0 -2671.224 0 -2671.224 -11228.322 8397.3882 Loop time of 0.0537779 on 1 procs for 19 steps with 690 atoms 111.6% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -2668.28391328 -2671.22292625 -2671.22396005 Force two-norm initial, final = 334.291 0.770128 Force max component initial, final = 325.224 0.181035 Final line search alpha, max atom move = 0.000247577 4.48202e-05 Iterations, force evaluations = 19 20 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.051232 | 0.051232 | 0.051232 | 0.0 | 95.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00067639 | 0.00067639 | 0.00067639 | 0.0 | 1.26 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001869 | | | 3.48 Nlocal: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 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: 162326 ave 162326 max 162326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162326 Ave neighs/atom = 235.255 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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 18 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 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) = 5.094 | 5.094 | 5.094 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -2671.224 0 -2671.224 -11228.322 Loop time of 9.53674e-07 on 1 procs for 0 steps with 690 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: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 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: 152138 ave 152138 max 152138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152138 Ave neighs/atom = 220.49 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) = 5.094 | 5.094 | 5.094 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 -2671.224 -2671.224 26.753225 75.616973 4.1509624 -11228.322 -11228.322 -17.007432 -33703.128 35.169897 2.2895334 3356.9007 Loop time of 9.53674e-07 on 1 procs for 0 steps with 690 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: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7014 ave 7014 max 7014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 76069 ave 76069 max 76069 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152138 ave 152138 max 152138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152138 Ave neighs/atom = 220.49 Neighbor list builds = 0 Dangerous builds = 0 690 -2671.22396005349 eV 2.28953336617609 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:02