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 = 4.07372 4.07372 4.07372 Created orthogonal box = (0 -58.3308 0) to (58.3268 58.3308 4.07372) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.4059 5.4059 4.07372 Created 822 atoms create_atoms CPU = 0.000367165 secs 822 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.4059 5.4059 4.07372 Created 822 atoms create_atoms CPU = 0.000226974 secs 822 atoms in group lower Displacing atoms ... WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 26 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 9.2864 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1620 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 26 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 5.956 | 5.956 | 5.956 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4938.2987 0 -4938.2987 591.46235 342 0 -4954.8146 0 -4954.8146 -2579.4672 Loop time of 6.63713 on 1 procs for 342 steps with 1620 atoms 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -4938.29871269 -4954.81460651 -4954.81460651 Force two-norm initial, final = 21.3865 3.89657e-06 Force max component initial, final = 4.49322 8.98893e-07 Final line search alpha, max atom move = 1 8.98893e-07 Iterations, force evaluations = 342 675 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5551 | 6.5551 | 6.5551 | 0.0 | 98.76 Neigh | 0.005295 | 0.005295 | 0.005295 | 0.0 | 0.08 Comm | 0.051518 | 0.051518 | 0.051518 | 0.0 | 0.78 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02521 | | | 0.38 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13146 ave 13146 max 13146 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: 320836 ave 320836 max 320836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320836 Ave neighs/atom = 198.047 Neighbor list builds = 1 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 : 342 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.969 | 5.969 | 5.969 Mbytes Step Temp E_pair E_mol TotEng Press Volume 342 0 -4954.8146 0 -4954.8146 -2579.4672 27719.61 1342 0 -4954.9075 0 -4954.9075 -489.93537 27599.171 Loop time of 20.1014 on 1 procs for 1000 steps with 1620 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = max iterations Energy initial, next-to-last, final = -4954.81460651 -4954.90751657 -4954.9075166 Force two-norm initial, final = 59.1155 0.015863 Force max component initial, final = 46.0376 0.0126154 Final line search alpha, max atom move = 0.229883 0.00290007 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.51 | 19.51 | 19.51 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14108 | 0.14108 | 0.14108 | 0.0 | 0.70 Output | 1.9073e-05 | 1.9073e-05 | 1.9073e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.4505 | | | 2.24 Nlocal: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13200 ave 13200 max 13200 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: 320868 ave 320868 max 320868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320868 Ave neighs/atom = 198.067 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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 13 26 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 6.107 | 6.107 | 6.107 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -4954.9075 0 -4954.9075 -489.93537 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13212 ave 13212 max 13212 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: 320988 ave 320988 max 320988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320988 Ave neighs/atom = 198.141 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) = 6.107 | 6.107 | 6.107 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 -4954.9075 -4954.9075 58.168972 116.66168 4.067021 -489.93537 -489.93537 0.73036214 -1470.6386 0.1021504 2.5519274 1101.3368 Loop time of 1.90735e-06 on 1 procs for 0 steps with 1620 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: 1620 ave 1620 max 1620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13212 ave 13212 max 13212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 160494 ave 160494 max 160494 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320988 ave 320988 max 320988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320988 Ave neighs/atom = 198.141 Neighbor list builds = 0 Dangerous builds = 0 1620 -5186.72208715969 eV 2.55192744341505 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:26