LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 7.1451 7.1451 7.1451 Created orthogonal box = (0 0 0) to (7.1451 7.1451 7.1451) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.000294924 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 7.1451 0 7.1451 0 7.1451 -11.770956 -57189.408 -57189.408 -57189.408 -57189.408 -57189.408 3.139156e-12 3.8401326e-12 5.7906761e-13 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 17 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.47136945644346 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 6.66635 6.66635 6.66635 Created orthogonal box = (0 0 0) to (6.66635 6.66635 6.66635) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 9.20296e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.666352 0 6.666352 0 6.666352 -14.384602 -37463.977 -37463.977 -37463.977 -37463.977 -37463.977 -3.0021049e-13 4.5031574e-13 4.8033679e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136 ave 136 max 136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136 Ave neighs/atom = 17 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.79807524150752 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 6.36964 6.36964 6.36964 Created orthogonal box = (0 0 0) to (6.36964 6.36964 6.36964) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.79221e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.369643 0 6.369643 0 6.369643 -15.110502 -27155.606 -27155.606 -27155.606 -27155.606 -27155.606 -3.6135545e-12 3.4414805e-13 -9.8942565e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184 ave 184 max 184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184 Ave neighs/atom = 23 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.88881279506025 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 6.15407 6.15407 6.15407 Created orthogonal box = (0 0 0) to (6.15407 6.15407 6.15407) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.29425e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 6.154068 0 6.154068 0 6.154068 -15.514722 -23685.185 -23685.185 -23685.185 -23685.185 -23685.185 -4.9607469e-12 -1.2497266e-11 -1.2592665e-11 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 52.4% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184 ave 184 max 184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184 Ave neighs/atom = 23 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.93934020809635 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.98465 5.98465 5.98465 Created orthogonal box = (0 0 0) to (5.98465 5.98465 5.98465) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.79493e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.984652 0 5.984652 0 5.984652 -15.964392 -55275.892 -55275.892 -55275.892 -55275.892 -55275.892 -9.8545659e-12 4.1492909e-13 8.0911173e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 314.6% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 184 ave 184 max 184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184 Ave neighs/atom = 23 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.99554901587405 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.84507 5.84507 5.84507 Created orthogonal box = (0 0 0) to (5.84507 5.84507 5.84507) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.79493e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.584 | 7.584 | 7.584 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.845073 0 5.845073 0 5.845073 -16.399972 -32272.323 -32272.323 -32272.323 -32272.323 -32272.323 -3.4627503e-11 -2.6944873e-11 -1.8315833e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 272 ave 272 max 272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280 Ave neighs/atom = 35 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.04999651402736 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.72638 5.72638 5.72638 Created orthogonal box = (0 0 0) to (5.72638 5.72638 5.72638) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.69956e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.726378 0 5.726378 0 5.726378 -16.52803 -4047.2042 -4047.2042 -4047.2042 -4047.2042 -4047.2042 -9.4728476e-13 0 -2.3682119e-13 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280 Ave neighs/atom = 35 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.0660037908181 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.62312 5.62312 5.62312 Created orthogonal box = (0 0 0) to (5.62312 5.62312 5.62312) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.98566e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.623123 0 5.623123 0 5.623123 -16.511747 7180.7378 7180.7378 7180.7378 7180.7378 7180.7378 2.0008652e-12 3.1263519e-13 1.4850171e-12 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 157.3% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280 Ave neighs/atom = 35 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.06396841341757 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.53175 5.53175 5.53175 Created orthogonal box = (0 0 0) to (5.53175 5.53175 5.53175) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 8.60691e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.53175 0 5.53175 0 5.53175 -16.467967 8236.2673 8236.2673 8236.2673 8236.2673 8236.2673 1.0245604e-11 -4.3084079e-11 -4.1573509e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280 ave 280 max 280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280 Ave neighs/atom = 35 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.05849587029801 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.4498 5.4498 5.4498 Created orthogonal box = (0 0 0) to (5.4498 5.4498 5.4498) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.000111103 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.449805 0 5.449805 0 5.449805 -16.435661 5317.7269 5317.7269 5317.7269 5317.7269 5317.7269 -2.9122159e-11 -3.4342169e-11 -4.1073234e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.05445764401926 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.37552 5.37552 5.37552 Created orthogonal box = (0 0 0) to (5.37552 5.37552 5.37552) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.38962e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.375522 0 5.375522 0 5.375522 -16.422135 1332.1874 1332.1874 1332.1874 1332.1874 1332.1874 -5.7257009e-12 -5.7257009e-13 2.8628505e-13 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.05276691241942 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.30759 5.30759 5.30759 Created orthogonal box = (0 0 0) to (5.30759 5.30759 5.30759) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.69685e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.30759 0 5.30759 0 5.30759 -16.426357 -2436.1306 -2436.1306 -2436.1306 -2436.1306 -2436.1306 1.6060618e-11 1.7845131e-11 1.9183516e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.05329461968851 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.24501 5.24501 5.24501 Created orthogonal box = (0 0 0) to (5.24501 5.24501 5.24501) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.29425e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.245009 0 5.245009 0 5.245009 -16.398498 27206.315 27206.315 27206.315 27206.315 27206.315 -4.3146932e-12 7.3966169e-12 8.4752902e-12 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.04981225597356 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.187 5.187 5.187 Created orthogonal box = (0 0 0) to (5.187 5.187 5.187) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.91414e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.186996 0 5.186996 0 5.186996 -16.271274 52388.537 52388.537 52388.537 52388.537 52388.537 -1.2745969e-12 2.867843e-11 3.5529388e-11 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.03390924044524 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.13293 5.13293 5.13293 Created orthogonal box = (0 0 0) to (5.13293 5.13293 5.13293) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.41074e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.13293 0 5.13293 0 5.13293 -16.146952 32688.956 32688.956 32688.956 32688.956 32688.956 0 6.5764961e-12 1.3152992e-12 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.01836895729057 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.08231 5.08231 5.08231 Created orthogonal box = (0 0 0) to (5.08231 5.08231 5.08231) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.19617e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.082308 0 5.082308 0 5.082308 -16.12132 -15803.013 -15803.013 -15803.013 -15803.013 -15803.013 9.484964e-12 8.2654686e-11 8.8752163e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 167.8% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 344 ave 344 max 344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344 Ave neighs/atom = 43 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.01516502498134 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 5.03472 5.03472 5.03472 Created orthogonal box = (0 0 0) to (5.03472 5.03472 5.03472) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 5.00679e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 5.034717 0 5.034717 0 5.034717 -16.22577 -76560.707 -76560.707 -76560.707 -76560.707 -76560.707 9.8958646e-11 1.0035243e-10 8.7111484e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392 Ave neighs/atom = 49 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.02822120606046 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.98982 4.98982 4.98982 Created orthogonal box = (0 0 0) to (4.98982 4.98982 4.98982) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 0.000114918 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.989815 0 4.989815 0 4.989815 -16.440744 -123599.41 -123599.41 -123599.41 -123599.41 -123599.41 -8.5905012e-12 0 5.7270008e-12 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392 Ave neighs/atom = 49 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.05509296667074 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.94731 4.94731 4.94731 Created orthogonal box = (0 0 0) to (4.94731 4.94731 4.94731) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.98566e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.947314 0 4.947314 0 4.947314 -16.708513 -145140.37 -145140.37 -145140.37 -145140.37 -145140.37 2.3503479e-11 1.7627609e-11 3.1582799e-11 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392 Ave neighs/atom = 49 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.08856416341062 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.90697 4.90697 4.90697 Created orthogonal box = (0 0 0) to (4.90697 4.90697 4.90697) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.88758e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.90697 0 4.90697 0 4.90697 -16.978036 -146078.81 -146078.81 -146078.81 -146078.81 -146078.81 -4.516496e-11 -3.0109974e-12 -8.2802427e-12 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 139.8% 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 | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392 Ave neighs/atom = 49 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.12225455105546 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.86857 4.86857 4.86857 Created orthogonal box = (0 0 0) to (4.86857 4.86857 4.86857) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.69956e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.868575 0 4.868575 0 4.868575 -17.220246 -134236.14 -134236.14 -134236.14 -134236.14 -134236.14 -4.0076367e-11 -5.2407556e-11 -3.3910772e-11 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 251.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 392 ave 392 max 392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 392 Ave neighs/atom = 49 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.15253070841375 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.83195 4.83195 4.83195 Created orthogonal box = (0 0 0) to (4.83195 4.83195 4.83195) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.79493e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.831949 0 4.831949 0 4.831949 -17.422514 -114971.16 -114971.16 -114971.16 -114971.16 -114971.16 -2.5227461e-11 1.2613731e-11 -7.8835816e-12 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.17781429202401 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.79694 4.79694 4.79694 Created orthogonal box = (0 0 0) to (4.79694 4.79694 4.79694) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.29425e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.595 | 7.595 | 7.595 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.796936 0 4.796936 0 4.796936 -17.57898 -92568.246 -92568.246 -92568.246 -92568.246 -92568.246 -1.7726439e-10 -1.6114945e-10 -1.8532186e-10 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 251.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 420 ave 420 max 420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.19737244596544 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.7634 4.7634 4.7634 Created orthogonal box = (0 0 0) to (4.7634 4.7634 4.7634) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.69956e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.7634 0 4.7634 0 4.7634 -17.666218 -23.929859 -23.929859 -23.929859 -23.929859 -23.929859 1.8432636e-10 1.481194e-10 1.5881691e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.20827720831415 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.74057 4.74057 4.74057 Created orthogonal box = (0 0 0) to (4.74057 4.74057 4.74057) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.50883e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.74057 0 4.74057 0 4.74057 -17.613373 108869.08 108869.08 108869.08 108869.08 108869.08 3.3393266e-12 3.5062929e-11 5.8438215e-12 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 46.6% 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 | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.20167156626854 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.71654 4.71654 4.71654 Created orthogonal box = (0 0 0) to (4.71654 4.71654 4.71654) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.1008e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.716542 0 4.716542 0 4.716542 -17.455126 195849.86 195849.86 195849.86 195849.86 195849.86 3.2210916e-11 4.7468718e-11 -4.2382784e-12 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.18189078135856 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.69118 4.69118 4.69118 Created orthogonal box = (0 0 0) to (4.69118 4.69118 4.69118) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.50611e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.691184 0 4.691184 0 4.691184 -17.230279 223175.12 223175.12 223175.12 223175.12 223175.12 -4.7115484e-11 -1.7749754e-11 -4.8066456e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.1537848504529 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.66434 4.66434 4.66434 Created orthogonal box = (0 0 0) to (4.66434 4.66434 4.66434) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.88758e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.664339 0 4.664339 0 4.664339 -16.993001 201717.14 201717.14 201717.14 201717.14 201717.14 -6.4267418e-11 -7.9632439e-12 -3.6303628e-11 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 157.3% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.12412507064185 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.63582 4.63582 4.63582 Created orthogonal box = (0 0 0) to (4.63582 4.63582 4.63582) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.79493e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.635823 0 4.635823 0 4.635823 -16.780704 166309.09 166309.09 166309.09 166309.09 166309.09 1.4980778e-11 -3.4034542e-11 -8.2017666e-12 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.09758795486335 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.60541 4.60541 4.60541 Created orthogonal box = (0 0 0) to (4.60541 4.60541 4.60541) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.19888e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.605414 0 4.605414 0 4.605414 -16.593838 145487.82 145487.82 145487.82 145487.82 145487.82 3.4144113e-12 -5.2581933e-11 3.2892162e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 104.9% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.07422972234239 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.57284 4.57284 4.57284 Created orthogonal box = (0 0 0) to (4.57284 4.57284 4.57284) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 7.89165e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.572842 0 4.572842 0 4.572842 -16.413289 137152.46 137152.46 137152.46 137152.46 137152.46 -4.7667884e-12 1.9764732e-11 1.1161261e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.05166115246485 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.53778 4.53778 4.53778 Created orthogonal box = (0 0 0) to (4.53778 4.53778 4.53778) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.38962e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.537776 0 4.537776 0 4.537776 -16.221277 149731.16 149731.16 149731.16 149731.16 149731.16 1.6193084e-10 2.7626996e-10 1.9227056e-10 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 488 ave 488 max 488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 488 Ave neighs/atom = 61 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -2.02765963405329 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.4998 4.4998 4.4998 Created orthogonal box = (0 0 0) to (4.4998 4.4998 4.4998) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.79221e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.499801 0 4.499801 0 4.499801 -15.970223 203535.28 203535.28 203535.28 203535.28 203535.28 2.0254838e-11 3.0748308e-11 1.1225573e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584 Ave neighs/atom = 73 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.99627783177151 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.45839 4.45839 4.45839 Created orthogonal box = (0 0 0) to (4.45839 4.45839 4.45839) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.79493e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.458393 0 4.458393 0 4.458393 -15.578808 304843.1 304843.1 304843.1 304843.1 304843.1 1.6948096e-10 1.3962421e-10 1.9507246e-10 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584 Ave neighs/atom = 73 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.94735103776729 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.41287 4.41287 4.41287 Created orthogonal box = (0 0 0) to (4.41287 4.41287 4.41287) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.69685e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.412866 0 4.412866 0 4.412866 -14.966032 425782.1 425782.1 425782.1 425782.1 425782.1 1.1063683e-10 2.2977983e-10 3.3206412e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 584 Ave neighs/atom = 73 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.8707540296246 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.36231 4.36231 4.36231 Created orthogonal box = (0 0 0) to (4.36231 4.36231 4.36231) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.00815e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.362311 0 4.362311 0 4.362311 -14.074168 551563.79 551563.79 551563.79 551563.79 551563.79 2.6181679e-11 6.0532577e-11 7.3389054e-11 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632 ave 632 max 632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632 Ave neighs/atom = 79 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.75927097879566 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.30548 4.30548 4.30548 Created orthogonal box = (0 0 0) to (4.30548 4.30548 4.30548) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.79221e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.305477 0 4.305477 0 4.305477 -12.842071 679872.85 679872.85 679872.85 679872.85 679872.85 -4.6246074e-11 8.5805968e-11 1.2285855e-10 Loop time of 2.14577e-06 on 1 procs for 0 steps with 8 atoms 93.2% 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 | | 2.146e-06 | | |100.00 Nlocal: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632 ave 632 max 632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632 Ave neighs/atom = 79 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.6052588562076 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.24058 4.24058 4.24058 Created orthogonal box = (0 0 0) to (4.24058 4.24058 4.24058) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.60419e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.240581 0 4.240581 0 4.240581 -11.179343 819582.61 819582.61 819582.61 819582.61 819582.61 -3.0776041e-10 -1.6474148e-10 -2.9857571e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632 ave 632 max 632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632 Ave neighs/atom = 79 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.39741788095485 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.16495 4.16495 4.16495 Created orthogonal box = (0 0 0) to (4.16495 4.16495 4.16495) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 7.31945e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.604 | 7.604 | 7.604 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.164951 0 4.164951 0 4.164951 -8.9184268 993961.06 993961.06 993961.06 993961.06 993961.06 1.7418764e-10 -2.7359155e-10 -2.892869e-11 Loop time of 1.90735e-06 on 1 procs for 0 steps with 8 atoms 104.9% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 632 ave 632 max 632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632 Ave neighs/atom = 79 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -1.11480335477882 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 4.07432 4.07432 4.07432 Created orthogonal box = (0 0 0) to (4.07432 4.07432 4.07432) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.81606e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 4.074319 0 4.074319 0 4.074319 -5.8551592 1128813.6 1128813.6 1128813.6 1128813.6 1128813.6 -5.6273749e-10 -4.8359097e-10 -4.1060851e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 314.6% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 664 ave 664 max 664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 664 Ave neighs/atom = 83 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.731894900959379 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 3.96122 3.96122 3.96122 Created orthogonal box = (0 0 0) to (3.96122 3.96122 3.96122) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 4.88758e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 3.961222 0 3.961222 0 3.961222 -1.2602392 1645433.5 1645433.5 1645433.5 1645433.5 1645433.5 -1.5381954e-11 4.0136168e-10 2.4110319e-10 Loop time of 9.53674e-07 on 1 procs for 0 steps with 8 atoms 209.7% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 760 ave 760 max 760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760 Ave neighs/atom = 95 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: -0.157529897532421 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ADP_HowellsMishin_2018_Cr__SM_884076133432_000 # For Simulator : LAMMPS 3 Mar 2020 # Running on : LAMMPS 24 Jan 2020 # Lattice spacing in x,y,z = 3.81072 3.81072 3.81072 Created orthogonal box = (0 0 0) to (3.81072 3.81072 3.81072) 1 by 1 by 1 MPI processor grid Created 8 atoms create_atoms CPU = 6.07967e-05 secs Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 7.1683 ghost atom cutoff = 7.1683 binsize = 3.58415, bins = 2 2 2 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual 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) = 7.614 | 7.614 | 7.614 Mbytes Step Atoms v_xlo_metal v_xhi_metal v_ylo_metal v_yhi_metal v_zlo_metal v_zhi_metal v_pe_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_pxy_metal v_pxz_metal v_pyz_metal 0 8 0 3.81072 0 3.81072 0 3.81072 7.7045776 2590676.2 2590676.2 2590676.2 2590676.2 2590676.2 1.7779632e-11 9.0163827e-10 2.7965251e-10 Loop time of 1.19209e-06 on 1 procs for 0 steps with 8 atoms 167.8% 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: 8 ave 8 max 8 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 856 ave 856 max 856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 952 ave 952 max 952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952 Ave neighs/atom = 119 Neighbor list builds = 0 Dangerous builds = 0 Cohesive energy: 0.963072205056075 eV/atom OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Total wall time: 0:00:01