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 = 3.52 3.52 3.52 Created orthogonal box = (0 -53.1544 0) to (37.5833 53.1544 4.97803) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.93421 5.12859 4.97803 Created 916 atoms create_atoms CPU = 0.000386953 secs 916 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.93421 5.12859 4.97803 Created 916 atoms create_atoms CPU = 0.000292063 secs 916 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 28 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 7.65 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 24 atoms, new total = 1808 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 28 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 5.983 | 5.983 | 5.983 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -7994.7261 0 -7994.7261 1855.0136 46 0 -8026.8766 0 -8026.8766 -7262.2062 Loop time of 0.565328 on 1 procs for 46 steps with 1808 atoms 100.8% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -7994.72610105 -8026.86922705 -8026.87658082 Force two-norm initial, final = 31.4449 0.313901 Force max component initial, final = 6.24891 0.0430323 Final line search alpha, max atom move = 1 0.0430323 Iterations, force evaluations = 46 87 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55606 | 0.55606 | 0.55606 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0054095 | 0.0054095 | 0.0054095 | 0.0 | 0.96 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.00386 | | | 0.68 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10499 ave 10499 max 10499 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: 315080 ave 315080 max 315080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315080 Ave neighs/atom = 174.27 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 : 46 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 5.984 | 5.984 | 5.984 Mbytes Step Temp E_pair E_mol TotEng Press Volume 46 0 -8026.8766 0 -8026.8766 -7262.2062 19889.402 49 0 -8026.9804 0 -8026.9804 -2312.112 19833.937 Loop time of 0.042969 on 1 procs for 3 steps with 1808 atoms 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -8026.87658082 -8026.98001327 -8026.98044733 Force two-norm initial, final = 101.099 0.337795 Force max component initial, final = 82.4969 0.0450768 Final line search alpha, max atom move = 0.000232982 1.05021e-05 Iterations, force evaluations = 3 5 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.041478 | 0.041478 | 0.041478 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00038409 | 0.00038409 | 0.00038409 | 0.0 | 0.89 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.001107 | | | 2.58 Nlocal: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10552 ave 10552 max 10552 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: 315432 ave 315432 max 315432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315432 Ave neighs/atom = 174.465 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 = 7.65 ghost atom cutoff = 7.65 binsize = 3.825, bins = 10 28 2 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.65 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) = 6.122 | 6.122 | 6.122 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8026.9804 0 -8026.9804 -2312.112 Loop time of 9.53674e-07 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10552 ave 10552 max 10552 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: 315544 ave 315544 max 315544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315544 Ave neighs/atom = 174.527 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) = 6.122 | 6.122 | 6.122 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 -8026.9804 -8026.9804 37.547131 106.30872 4.9689347 -2312.112 -2312.112 -3.6377793 -6931.7549 -0.94337061 2.3224345 561.76704 Loop time of 1.19209e-06 on 1 procs for 0 steps with 1808 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: 1808 ave 1808 max 1808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10552 ave 10552 max 10552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157772 ave 157772 max 157772 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 315544 ave 315544 max 315544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 315544 Ave neighs/atom = 174.527 Neighbor list builds = 0 Dangerous builds = 0 1808 -8026.98044733371 eV 2.32243446933016 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:00:00