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 = 4.047 4.047 4.047 Created orthogonal box = (0 -61.7788 0) to (61.7748 61.7788 4.047) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.56768 5.56768 4.047 Created 934 atoms create_atoms CPU = 0.000384092 secs 934 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.56768 5.56768 4.047 Created 934 atoms create_atoms CPU = 0.000250101 secs 934 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 18 35 2 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional, copy from (2) attributes: full, newton on pair build: copy stencil: none bin: none (2) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) pair meam/c, perpetual, half/full from (2) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Deleted 28 atoms, new total = 1840 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 18 35 2 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Setting up cg style minimization ... Unit style : metal Current step : 0 Per MPI rank memory allocation (min/avg/max) = 14.22 | 14.22 | 14.22 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6127.8798 0 -6127.8798 1443.493 349 0 -6161.8998 0 -6161.8998 -5238.6823 Loop time of 20.6996 on 1 procs for 349 steps with 1840 atoms 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -6127.87984711 -6161.89979938 -6161.89979938 Force two-norm initial, final = 29.8633 5.42482e-06 Force max component initial, final = 7.11477 9.82429e-07 Final line search alpha, max atom move = 1 9.82429e-07 Iterations, force evaluations = 349 688 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.623 | 20.623 | 20.623 | 0.0 | 99.63 Neigh | 0.0094898 | 0.0094898 | 0.0094898 | 0.0 | 0.05 Comm | 0.03953 | 0.03953 | 0.03953 | 0.0 | 0.19 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.02788 | | | 0.13 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9510 ave 9510 max 9510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78384 ave 78384 max 78384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156768 ave 156768 max 156768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156768 Ave neighs/atom = 85.2 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 : 349 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 14.23 | 14.23 | 14.23 Mbytes Step Temp E_pair E_mol TotEng Press Volume 349 0 -6161.8998 0 -6161.8998 -5238.6823 30889.711 1349 0 -6162.1488 0 -6162.1488 -1051.6844 30720.779 Loop time of 60.2937 on 1 procs for 1000 steps with 1840 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 = -6161.89979938 -6162.14883168 -6162.14883168 Force two-norm initial, final = 127.885 0.00413243 Force max component initial, final = 92.6945 0.00224298 Final line search alpha, max atom move = 1 0.00224298 Iterations, force evaluations = 1000 1998 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.809 | 59.809 | 59.809 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10342 | 0.10342 | 0.10342 | 0.0 | 0.17 Output | 1.6928e-05 | 1.6928e-05 | 1.6928e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.3808 | | | 0.63 Nlocal: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9534 ave 9534 max 9534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78466 ave 78466 max 78466 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156932 ave 156932 max 156932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156932 Ave neighs/atom = 85.2891 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 = 7.1 ghost atom cutoff = 7.1 binsize = 3.55, bins = 18 35 2 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none (3) compute centro/atom, occasional, copy from (1) attributes: full, newton on pair build: copy stencil: none bin: none (4) compute pair/local, occasional, copy from (2) attributes: half, newton on pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.1 | 13.1 | 13.1 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -6162.1488 0 -6162.1488 -1051.6844 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9558 ave 9558 max 9558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78506 ave 78506 max 78506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157012 ave 157012 max 157012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157012 Ave neighs/atom = 85.3326 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) = 13.1 | 13.1 | 13.1 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 -6162.1488 -6162.1488 61.61683 123.55763 4.0351837 -1051.6844 -1051.6844 -0.11667861 -3154.8269 -0.10969329 2.4521544 1267.0059 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1840 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: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9558 ave 9558 max 9558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 78506 ave 78506 max 78506 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157012 ave 157012 max 157012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157012 Ave neighs/atom = 85.3326 Neighbor list builds = 0 Dangerous builds = 0 1840 -6162.14883167953 eV 2.45215436335549 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:21