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 = 4.03299 4.03299 4.03299 Created orthogonal box = (0 -77.0542 0) to (77.0501 77.0542 4.03299) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 5.6996 5.6996 4.03299 Created 1461 atoms create_atoms CPU = 0.000379086 secs 1461 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 5.6996 5.6996 4.03299 Created 1461 atoms create_atoms CPU = 0.000261068 secs 1461 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 12 23 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 13.7567 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Deleted 30 atoms, new total = 2892 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 = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 12 23 1 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 20.37 | 20.37 | 20.37 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8356.6035 0 -8356.6035 764.59333 415 0 -8442.2052 0 -8442.2052 -6644.3071 Loop time of 29.8792 on 1 procs for 415 steps with 2892 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 = -8356.60353865 -8442.20523774 -8442.20523774 Force two-norm initial, final = 35.3187 2.81282e-05 Force max component initial, final = 5.87209 4.99457e-06 Final line search alpha, max atom move = 1 4.99457e-06 Iterations, force evaluations = 415 797 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.6 | 29.6 | 29.6 | 0.0 | 99.07 Neigh | 0.10976 | 0.10976 | 0.10976 | 0.0 | 0.37 Comm | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.42 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.04293 | | | 0.14 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 34036 ave 34036 max 34036 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: 1.90696e+06 ave 1.90696e+06 max 1.90696e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1906958 Ave neighs/atom = 659.391 Neighbor list builds = 4 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 : 415 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 20.37 | 20.37 | 20.37 Mbytes Step Temp E_pair E_mol TotEng Press Volume 415 0 -8442.2052 0 -8442.2052 -6644.3071 47887.983 1415 0 -8442.7223 0 -8442.7223 -2720.0102 47632.557 Loop time of 76.8964 on 1 procs for 1000 steps with 2892 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 = -8442.20523774 -8442.72228476 -8442.72228489 Force two-norm initial, final = 165.832 0.0892763 Force max component initial, final = 155.704 0.0538277 Final line search alpha, max atom move = 0.0416114 0.00223985 Iterations, force evaluations = 1000 1993 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.793 | 75.793 | 75.793 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30472 | 0.30472 | 0.30472 | 0.0 | 0.40 Output | 1.812e-05 | 1.812e-05 | 1.812e-05 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 0.799 | | | 1.04 Nlocal: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 34004 ave 34004 max 34004 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: 1.91094e+06 ave 1.91094e+06 max 1.91094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1910944 Ave neighs/atom = 660.769 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 13.7567 ghost atom cutoff = 13.7567 binsize = 6.87835, bins = 12 23 1 3 neighbor lists, perpetual/occasional/extra = 1 2 0 (1) pair kim, perpetual attributes: full, newton off, cut 13.7567 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) = 19.26 | 19.26 | 19.26 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -8442.7223 0 -8442.7223 -2720.0102 Loop time of 9.53674e-07 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 33956 ave 33956 max 33956 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: 1.91203e+06 ave 1.91203e+06 max 1.91203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1912032 Ave neighs/atom = 661.145 Neighbor list builds = 0 Dangerous builds = 0 WARNING: No fixes defined, atoms won't move (src/verlet.cpp:52) Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 19.26 | 19.26 | 19.26 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 -8442.7223 -8442.7223 77.209975 154.10834 4.0031728 -2720.0102 -2720.0102 1.7251722 -8163.5531 1.7971734 2.5607726 181.47783 Loop time of 1.19209e-06 on 1 procs for 0 steps with 2892 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: 2892 ave 2892 max 2892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 33956 ave 33956 max 33956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 956016 ave 956016 max 956016 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.91203e+06 ave 1.91203e+06 max 1.91203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1912032 Ave neighs/atom = 661.145 Neighbor list builds = 0 Dangerous builds = 0 2892 -8442.72228489069 eV 2.56077260185921 Angstroms This indicates that LAMMPS ran successfully Total wall time: 0:01:47