LAMMPS (30 Jul 2021) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:98) using 1 OpenMP thread(s) per MPI task WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Lattice spacing in x,y,z = 3.6133156 3.6133156 3.6133156 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) 1 by 1 by 1 MPI processor grid Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133156 36.133156 36.133156) create_atoms CPU = 0.003 seconds WARNING: 'kim_' has been renamed to 'kim '. Please update your input. Initial system volume: 47175.6297173106 Angstroms^3 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 - OpenKIM potential: https://openkim.org/cite/MO_407917731909_000#item-citation The log file lists these citations in BibTeX format. CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47175.63 47175.63 3899.0337 3899.0337 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04764 494.04764 Loop time of 416.622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 115.728 hours/ns, 2.400 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.57 | 415.57 | 415.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16191 | 0.16191 | 0.16191 | 0.0 | 0.04 Output | 0.00029109 | 0.00029109 | 0.00029109 | 0.0 | 0.00 Modify | 0.78209 | 0.78209 | 0.78209 | 0.0 | 0.19 Other | | 0.1063 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000.0 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13806.771 -13806.771 -13983.579 -13983.579 342.04825 342.04825 48014.966 48014.966 494.04764 494.04764 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8347 -1046.8347 Loop time of 427.441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.202 ns/day, 118.734 hours/ns, 2.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 426.37 | 426.37 | 426.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16503 | 0.16503 | 0.16503 | 0.0 | 0.04 Output | 0.00027162 | 0.00027162 | 0.00027162 | 0.0 | 0.00 Modify | 0.80183 | 0.80183 | 0.80183 | 0.0 | 0.19 Other | | 0.1059 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 527754.0 ave 527754 max 527754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 527754 Ave neighs/atom = 131.93850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13818.69 -13818.69 -13991.517 -13991.517 334.34412 334.34412 48038.655 48038.655 -1046.8347 -1046.8347 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45556 -350.45556 Loop time of 393.877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.410 hours/ns, 2.539 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.91 | 392.91 | 392.91 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15301 | 0.15301 | 0.15301 | 0.0 | 0.04 Output | 0.00021388 | 0.00021388 | 0.00021388 | 0.0 | 0.00 Modify | 0.71206 | 0.71206 | 0.71206 | 0.0 | 0.18 Other | | 0.1017 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528348.0 ave 528348 max 528348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528348 Ave neighs/atom = 132.08700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13815.169 -13815.169 -13991.258 -13991.258 340.65683 340.65683 48023.876 48023.876 -350.45556 -350.45556 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54463 -376.54463 Loop time of 376.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.541 hours/ns, 2.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.44 | 375.44 | 375.44 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14619 | 0.14619 | 0.14619 | 0.0 | 0.04 Output | 0.00027027 | 0.00027027 | 0.00027027 | 0.0 | 0.00 Modify | 0.66133 | 0.66133 | 0.66133 | 0.0 | 0.18 Other | | 0.0972 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528866.0 ave 528866 max 528866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528866 Ave neighs/atom = 132.21650 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13814.759 -13814.759 -13988.089 -13988.089 335.31915 335.31915 48032.291 48032.291 -376.54463 -376.54463 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363832 -56.363832 Loop time of 396.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.216 hours/ns, 2.520 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.81 | 395.81 | 395.81 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15528 | 0.15528 | 0.15528 | 0.0 | 0.04 Output | 0.00018277 | 0.00018277 | 0.00018277 | 0.0 | 0.00 Modify | 0.71761 | 0.71761 | 0.71761 | 0.0 | 0.18 Other | | 0.1001 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528246.0 ave 528246 max 528246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528246 Ave neighs/atom = 132.06150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700724596936, Press = 165.824774623762 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13819.694 -13819.694 -13986.761 -13986.761 323.20247 323.20247 48025.151 48025.151 -56.363832 -56.363832 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47484 339.47484 48057.208 48057.208 -763.39646 -763.39646 Loop time of 416.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.574 hours/ns, 2.403 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.01 | 415.01 | 415.01 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.04 Output | 0.00022992 | 0.00022992 | 0.00022992 | 0.0 | 0.00 Modify | 0.79156 | 0.79156 | 0.79156 | 0.0 | 0.19 Other | | 0.1054 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528396.0 ave 528396 max 528396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528396 Ave neighs/atom = 132.09900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.41847829619, Press = 3.05308108144768 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.401 -13811.401 -13986.879 -13986.879 339.47484 339.47484 48057.208 48057.208 -763.39646 -763.39646 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81368 -231.81368 Loop time of 431.702 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.917 hours/ns, 2.316 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.59 | 430.59 | 430.59 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16613 | 0.16613 | 0.16613 | 0.0 | 0.04 Output | 0.00023053 | 0.00023053 | 0.00023053 | 0.0 | 0.00 Modify | 0.83708 | 0.83708 | 0.83708 | 0.0 | 0.19 Other | | 0.1098 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528384.0 ave 528384 max 528384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528384 Ave neighs/atom = 132.09600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876306548237, Press = -26.479017292839 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13819.65 -13819.65 -13988.463 -13988.463 326.58037 326.58037 48027.822 48027.822 -231.81368 -231.81368 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.3752 1691.3752 Loop time of 431.297 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.805 hours/ns, 2.319 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.19 | 430.19 | 430.19 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16415 | 0.16415 | 0.16415 | 0.0 | 0.04 Output | 0.00022987 | 0.00022987 | 0.00022987 | 0.0 | 0.00 Modify | 0.8316 | 0.8316 | 0.8316 | 0.0 | 0.19 Other | | 0.1081 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528596.0 ave 528596 max 528596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528596 Ave neighs/atom = 132.14900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088049443477, Press = -18.596638354541 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13817.323 -13817.323 -13988.808 -13988.808 331.75022 331.75022 47955.387 47955.387 1691.3752 1691.3752 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9852 2704.9852 Loop time of 432.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.136 hours/ns, 2.312 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.4 | 431.4 | 431.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16273 | 0.16273 | 0.16273 | 0.0 | 0.04 Output | 0.00022764 | 0.00022764 | 0.00022764 | 0.0 | 0.00 Modify | 0.82015 | 0.82015 | 0.82015 | 0.0 | 0.19 Other | | 0.1072 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528696.0 ave 528696 max 528696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528696 Ave neighs/atom = 132.17400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.377252593732, Press = 7.67462263127837 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13813.334 -13813.334 -13985.21 -13985.21 332.50654 332.50654 47938.847 47938.847 2704.9852 2704.9852 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.07105 138.07105 Loop time of 421.759 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.155 hours/ns, 2.371 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.7 | 420.7 | 420.7 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.04 Output | 0.00017817 | 0.00017817 | 0.00017817 | 0.0 | 0.00 Modify | 0.7948 | 0.7948 | 0.7948 | 0.0 | 0.19 Other | | 0.1053 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529100.0 ave 529100 max 529100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529100 Ave neighs/atom = 132.27500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.64698250859, Press = 7.04274743799418 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13815.72 -13815.72 -13989.596 -13989.596 336.37597 336.37597 48011.608 48011.608 138.07105 138.07105 11000 -13815.342 -13815.342 -13987.204 -13987.204 332.47805 332.47805 48040.925 48040.925 -551.239 -551.239 Loop time of 432.087 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.024 hours/ns, 2.314 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.98 | 430.98 | 430.98 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16424 | 0.16424 | 0.16424 | 0.0 | 0.04 Output | 0.00018004 | 0.00018004 | 0.00018004 | 0.0 | 0.00 Modify | 0.83171 | 0.83171 | 0.83171 | 0.0 | 0.19 Ot0.19 Other | | 0.1089 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530632.0 ave 530632 max 530632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530632 Ave neighs/atom = 132.65800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.236925224355, Press = 3.67590997262094 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13858.433 -13858.433 -14007.174 -14007.174 287.74927 287.74927 47929.495 47929.495 -88.938413 -88.938413 12000 -13854.763 -13854.763 -14006.924 -14006.924 294.36568 294.36568 47909.753 47909.753 638.60896 638.60896 Loop time of 433.769 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.491 hours/ns, 2.305 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.66 | 432.66 | 432.66 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16597 | 0.16597 | 0.16597 | 0.0 | 0.04 Output | 0.0001764 | 0.0001764 | 0.0001764 | 0.0 | 0.00 Modify | 0.83527 | 0.83527 | 0.83527 | 0.0 | 0.19 Other | | 0.108 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530496.0 ave 530496 max 530496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530496 Ave neighs/atom = 132.62400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033828980731, Press = -0.69768942250814 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13854.763 -13854.763 -14006.924 -14006.924 294.36568 294.36568 47909.753 47909.753 638.60896 638.60896 13000 -13859.424 -13859.424 -14009.66 -14009.66 290.64131 290.64131 47968.386 47968.386 -1362.3192 -1362.3192 Loop time of 420.027 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.674 hours/ns, 2.381 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 418.97 | 418.97 | 418.97 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.04 Output | 0.00017912 | 0.00017912 | 0.00017912 | 0.0 | 0.00 Modify | 0.79581 | 0.79581 | 0.79581 | 0.0 | 0.19 Other | | 0.1056 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530658.0 ave 530658 max 530658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530658 Ave neighs/atom = 132.66450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.9816082929, Press = 0.913730484803009 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13859.424 -13859.424 -14009.66 -14009.66 290.64131 290.64131 47968.386 47968.386 -1362.3192 -1362.3192 14000 -13856.538 -13856.538 -14006.477 -14006.477 290.06785 290.06785 47874.4 47874.4 1695.5172 1695.5172 Loop time of 365.301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.472 hours/ns, 2.737 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 364.39 | 364.39 | 364.39 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14309 | 0.14309 | 0.14309 | 0.0 | 0.04 Output | 0.00017754 | 0.00017754 | 0.00017754 | 0.0 | 0.00 Modify | 0.66606 | 0.66606 | 0.66606 | 0.0 | 0.18 Other | | 0.09879 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530848.0 ave 530848 max 530848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530848 Ave neighs/atom = 132.71200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.933902053877, Press = 3.07433764529737 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13856.538 -13856.538 -14006.477 -14006.477 290.06785 290.06785 47874.4 47874.4 1695.5172 1695.5172 15000 -13861.27 -13861.27 -14010.731 -14010.731 289.14301 289.14301 47983.18 47983.18 -1953.9293 -1953.9293 Loop time of 365.12 on 1 procs for 1001000 steps with 4000 atoms Performance: 0.236 ns/day, 101.910 hours/ns, 2.726 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 365.98 | 365.98 | 365.98 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.04 Output | 0.00017758 | 0.00017758 | 0.00017758 | 0.0 | 0.00 Modify | 0.66208 | 0.66208 | 0.66208 | 0.0 | 0.18 Other | | 0.09799 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529110.0 ave 529110 max 529110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529110 Ave neighs/atom = 132.27750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.575491436165, Press = -5.73370712449026 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13837.666 -13837.666 -13996.222 -13996.222 306.73694 306.73694 47910.877 47910.877 2039.6683 2039.6683 16000 -13835.037 -13835.037 -13996.937 -13996.937 313.20758 313.20758 47956.141 47956.141 721.30756 721.30756 Loop time of 418.927 on 1 procs for 1000 steps with 4000 atoms Performance: 0.206 ns/day, 116.369 hours/ns, 2.387 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.86 | 417.86 | 417.86 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16039 | 0.16039 | 0.16039 | 0.0 | 0.04 Output | 0.00017574 | 0.00017574 | 0.00017574 | 0.0 | 0.00 Modify | 0.79715 | 0.79715 | 0.79715 | 0.0 | 0.19 Other | | 0.1066 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5847.00 ave 5847 max 5847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529984.0 ave 529984 max 529984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529984 Ave neighs/atom = 132.49600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.530685799129, Press = 3.27953346213109 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13835.037 -13835.037 -13996.937 -13996.937 313.20758 313.20758 47956.141 47956.141 721.30756 721.30756 17000 -13840.059 -13840.059 -13999.414 -13999.414 308.28206 308.28206 47985.811 47985.811 -555.7731 -555.7731 Loop time of 432.667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 120.185 hours/ns, 2.311 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 431.57 | 431.57 | 431.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16351 | 0.16351 | 0.16351 | 0.0 | 0.04 Output | 0.00021867 | 0.00021867 | 0.00021867 | 0.0 | 0.00 Modify | 0.82361 | 0.82361 | 0.82361 | 0.0 | 0.19 Other | | 0.1065 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529874.0 ave 529874 max 529874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529874 Ave neighs/atom = 132.46850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.657266246027, Press = -2.2774421924336 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13840.059 -13840.059 -13999.414 -13999.414 308.28206 308.28206 47985.811 47985.811 -555.7731 -555.7731 18000 -13834.753 -13834.753 -13999.971 -13999.971 319.62495 319.62495 47965.436 47965.436 86.325841 86.325841 Loop time of 422.447 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.346 hours/ns, 2.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 421.37 | 421.37 | 421.37 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16326 | 0.16326 | 0.16326 | 0.0 | 0.04 Output | 0.00017795 | 0.00017795 | 0.00017795 | 0.0 | 0.00 Modify | 0.81296 | 0.81296 | 0.81296 | 0.0 | 0.19 Other | | 0.1052 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529526.0 ave 529526 max 529526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529526 Ave neighs/atom = 132.38150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.722174976219, Press = -2.67258805020252 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13834.753 -13834.753 -13999.971 -13999.971 319.62495 319.62495 47965.436 47965.436 86.325841 86.325841 19000 -13840.874 -13840.874 -14002.045 -14002.045 311.79657 311.79657 47959.59 47959.59 -47.785076 -47.785076 Loop time of 369.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.608 hours/ns, 2.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 368.48 | 368.48 | 368.48 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14467 | 0.14467 | 0.14467 | 0.0 | 0.04 Output | 0.00022114 | 0.00022114 | 0.00022114 | 0.0 | 0.00 Modify | 0.66599 | 0.66599 | 0.66599 | 0.0 | 0.18 Other | | 0.09486 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529952.0 ave 529952 max 529952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529952 Ave neighs/atom = 132.48800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.650856240595, Press = 0.575976812493568 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13840.874 -13840.874 -14002.045 -14002.045 311.79657 311.79657 47959.59 47959.59 -47.785076 -47.785076 20000 -13835.534 -13835.534 -13998.45 -13998.45 315.17289 315.17289 48003.256 48003.256 -865.84299 -865.84299 Loop time of 416.375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.208 ns/day, 115.660 hours/ns, 2.402 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 415.32 | 415.32 | 415.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15991 | 0.15991 | 0.15991 | 0.0 | 0.04 Output | 0.00023499 | 0.00023499 | 0.00023499 | 0.0 | 0.00 Modify | 0.79492 | 0.79492 | 0.79492 | 0.0 | 0.19 Other | | 0.1036 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530112.0 ave 530112 max 530112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530112 Ave neighs/atom = 132.52800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.518784794691, Press = -2.25924353997416 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13835.534 -13835.534 -13998.45 -13998.45 315.17289 315.17289 48003.256 48003.256 -865.84299 -865.84299 21000 -13840.065 -13840.065 -13998.423 -13998.423 306.35499 306.35499 47918.337 47918.337 1527.1823 1527.1823 Loop time of 383.837 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.621 hours/ns, 2.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.89 | 382.89 | 382.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14957 | 0.14957 | 0.14957 | 0.0 | 0.04 Output | 0.00017847 | 0.00017847 | 0.00017847 | 0.0 | 0.00 Modify | 0.7036 | 0.7036 | 0.7036 | 0.0 | 0.18 Other | | 0.09816 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529314.0 ave 529314 max 529314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529314 Ave neighs/atom = 132.32850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.4828609001, Press = -1.42447530547448 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13840.065 -13840.065 -13998.423 -13998.423 306.35499 306.35499 47918.337 47918.337 1527.1823 1527.1823 22000 -13831.252 -13831.252 -13999.437 -13999.437 325.36541 325.36541 47999.683 47999.683 -673.20077 -673.20077 Loop time of 367.949 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.208 hours/ns, 2.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.05 | 367.05 | 367.05 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14102 | 0.14102 | 0.14102 | 0.0 | 0.04 Output | 0.00022337 | 0.00022337 | 0.00022337 | 0.0 | 0.00 Modify | 0.66412 | 0.66412 | 0.66412 | 0.0 | 0.18 Other | | 0.0962 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530192.0 ave 530192 max 530192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530192 Ave neighs/atom = 132.54800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.543259392565, Press = 1.52784933316787 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13831.252 -13831.252 -13999.437 -13999.437 325.36541 325.36541 47999.683 47999.683 -673.20077 -673.20077 23000 -13837.106 -13837.106 -13998.596 -13998.596 312.41426 312.41426 48011.224 48011.224 -1114.3484 -1114.3484 Loop time of 390.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.482 hours/ns, 2.561 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.56 | 389.56 | 389.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.04 Output | 0.00022384 | 0.00022384 | 0.00022384 | 0.0 | 0.00 Modify | 0.72427 | 0.72427 | 0.72427 | 0.0 | 0.19 Other | | 0.09964 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529830.0 ave 529830 max 529830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529830 Ave neighs/atom = 132.45750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.563287073407, Press = -2.55354211076842 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13837.106 -13837.106 -13998.596 -13998.596 312.41426 312.41426 48011.224 48011.224 -1114.3484 -1114.3484 24000 -13828.361 -13828.361 -13994.66 -13994.66 321.71642 321.71642 47947.5 47947.5 1243.4278 1243.4278 Loop time of 421.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.205 ns/day, 117.205 hours/ns, 2.370 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 420.88 | 420.88 | 420.88 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16071 | 0.16071 | 0.16071 | 0.0 | 0.04 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.79512 | 0.79512 | 0.79512 | 0.0 | 0.19 Other | | 0.1032 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529390.0 ave 529390 max 529390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529390 Ave neighs/atom = 132.34750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.623383768482, Press = -2.90620992336961 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13828.361 -13828.361 -13994.66 -13994.66 321.71642 321.71642 47947.5 47947.5 1243.4278 1243.4278 25000 -13837.057 -13837.057 -13996.874 -13996.874 309.17743 309.17743 47959.554 47959.554 336.11066 336.11066 Loop time of 434.296 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.638 hours/ns, 2.303 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 433.18 | 433.18 | 433.18 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.04 Output | 0.00022949 | 0.00022949 | 0.00022949 | 0.0 | 0.00 Modify | 0.84437 | 0.84437 | 0.84437 | 0.0 | 0.19 Other | | 0.1075 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529302.0 ave 529302 max 529302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529302 Ave neighs/atom = 132.32550 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.647018252238, Press = 1.42971931993957 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13837.057 -13837.057 -13996.874 -13996.874 309.17743 309.17743 47959.554 47959.554 336.11066 336.11066 26000 -13841.66 -13841.66 -13999.065 -13999.065 304.51036 304.51036 47996.199 47996.199 -874.99831 -874.99831 Loop time of 411.609 on 1 procs for 1000 steps with 4000 atoms Performance: 0.210 ns/day, 114.336 hours/ns, 2.429 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 410.57 | 410.57 | 410.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15618 | 0.15618 | 0.15618 | 0.0 | 0.04 Output | 0.00018047 | 0.00018047 | 0.00018047 | 0.0 | 0.00 Modify | 0.77483 | 0.77483 | 0.77483 | 0.0 | 0.19 Other | | 0.1035 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529612.0 ave 529612 max 529612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529612 Ave neighs/atom = 132.40300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.610592063695, Press = -0.626882669822509 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13841.66 -13841.66 -13999.065 -13999.065 304.51036 304.51036 47996.199 47996.199 -874.99831 -874.99831 27000 -13835.502 -13835.502 -13998.399 -13998.399 315.13445 315.13445 47957.624 47957.624 405.25661 405.25661 Loop time of 374.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 104.066 hours/ns, 2.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.71 | 373.71 | 373.71 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14651 | 0.14651 | 0.14651 | 0.0 | 0.04 Output | 0.00017747 | 0.00017747 | 0.00017747 | 0.0 | 0.00 Modify | 0.68825 | 0.68825 | 0.68825 | 0.0 | 0.18 Other | | 0.0952 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529638.0 ave 529638 max 529638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529638 Ave neighs/atom = 132.40950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.543847577535, Press = -2.51641945644449 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13835.502 -13835.502 -13998.399 -13998.399 315.13445 315.13445 47957.624 47957.624 405.25661 405.25661 28000 -13835.583 -13835.583 -14000.543 -14000.543 319.12526 319.12526 47964.764 47964.764 60.653576 60.653576 Loop time of 368.063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.240 hours/ns, 2.717 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.16 | 367.16 | 367.16 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14462 | 0.14462 | 0.14462 | 0.0 | 0.04 Output | 0.00018109 | 0.00018109 | 0.00018109 | 0.0 | 0.00 Modify | 0.66674 | 0.66674 | 0.66674 | 0.0 | 0.18 Other | | 0.09379 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846.00 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529636.0 ave 529636 max 529636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529636 Ave neighs/atom = 132.40900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.472957698555, Press = 0.795585610198959 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13835.583 -13835.583 -14000.543 -14000.543 319.12526 319.12526 47964.764 47964.764 60.653576 60.653576 29000 -13837.189 -13837.189 -14001.08 -14001.08 317.05737 317.05737 48023.67 48023.67 -1660.2911 -1660.2911 Loop time of 372.318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.232 ns/day, 103.422 hours/ns, 2.686 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 371.4 | 371.4 | 371.4 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14439 | 0.14439 | 0.14439 | 0.0 | 0.04 Output | 0.00017769 | 0.00017769 | 0.00017769 | 0.0 | 0.00 Modify | 0.67609 | 0.67609 | 0.67609 | 0.0 | 0.18 Other | | 0.09423 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530042.0 ave 530042 max 530042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530042 Ave neighs/atom = 132.51050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.490082311334, Press = -0.906642952065726 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13837.189 -13837.189 -14001.08 -14001.08 317.05737 317.05737 48023.67 48023.67 -1660.2911 -1660.2911 30000 -13837.659 -13837.659 -14002.096 -14002.096 318.11524 318.11524 47950.573 47950.573 220.01143 220.01143 Loop time of 429.067 on 1 procs for 1000 steps with 4000 atoms Performance: 0.201 ns/day, 119.185 hours/ns, 2.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 427.96 | 427.96 | 427.96 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16327 | 0.16327 | 0.16327 | 0.0 | 0.04 Output | 0.00028918 | 0.00028918 | 0.00028918 | 0.0 | 0.00 Modify | 0.83527 | 0.83527 | 0.83527 | 0.0 | 0.19 Other | | 0.1074 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844.00 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529608.0 ave 529608 max 529608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529608 Ave neighs/atom = 132.40200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.392152924888, Press = -2.24218004164077 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13837.659 -13837.659 -14002.096 -14002.096 318.11524 318.11524 47950.573 47950.573 220.01143 220.01143 31000 -13832.491 -13832.491 -13997.893 -13997.893 319.98208 319.98208 47945.8 47945.8 902.53593 902.53593 Loop time of 404.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.214 ns/day, 112.379 hours/ns, 2.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 403.56 | 403.56 | 403.56 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.04 Output | 0.00017712 | 0.00017712 | 0.00017712 | 0.0 | 0.00 Modify | 0.75526 | 0.75526 | 0.75526 | 0.0 | 0.19 Other | | 0.1018 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 530218.0 ave 530218 max 530218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 530218 Ave neighs/atom = 132.55450 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382072224689, Press = 0.664602931356307 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13832.491 -13832.491 -13997.893 -13997.893 319.98208 319.98208 47945.8 47945.8 902.53593 902.53593 32000 -13837.507 -13837.507 -13998.595 -13998.595 311.63641 311.63641 47989.679 47989.679 -484.82588 -484.82588 Loop time of 367.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.071 hours/ns, 2.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 366.55 | 366.55 | 366.55 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14019 | 0.14019 | 0.14019 | 0.0 | 0.04 Output | 0.00017677 | 0.00017677 | 0.00017677 | 0.0 | 0.00 Modify | 0.66509 | 0.66509 | 0.66509 | 0.0 | 0.18 Other | | 0.09689 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529918.0 ave 529918 max 529918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529918 Ave neighs/atom = 132.47950 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.478492444634, Press = -0.802110801672122 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13837.507 -13837.507 -13998.595 -13998.595 311.63641 311.63641 47989.679 47989.679 -484.82588 -484.82588 33000 -13834.577 -13834.577 -13997.005 -13997.005 314.22742 314.22742 47970.48 47970.48 178.43678 178.43678 Loop time of 383.95 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.653 hours/ns, 2.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383 | 383 | 383 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14559 | 0.14559 | 0.14559 | 0.0 | 0.04 Output | 0.00023029 | 0.00023029 | 0.00023029 | 0.0 | 0.00 Modify | 0.70793 | 0.70793 | 0.70793 | 0.0 | 0.18 Other | | 0.09861 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529500.0 ave 529500 max 529500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529500 Ave neighs/atom = 132.37500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45611488357, Press = -1.2983641861499 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13834.577 -13834.577 -13997.005 -13997.005 314.22742 314.22742 47970.48 47970.48 178.43678 178.43678 34000 -13838.877 -13838.877 -13999.516 -13999.516 310.76699 310.76699 47963.985 47963.985 106.35862 106.35862 Loop time of 375.981 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.439 hours/ns, 2.660 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.05 | 375.05 | 375.05 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14571 | 0.14571 | 0.14571 | 0.0 | 0.04 Output | 0.00017842 | 0.00017842 | 0.00017842 | 0.0 | 0.00 Modify | 0.68879 | 0.68879 | 0.68879 | 0.0 | 0.18 Other | | 0.0973 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529680.0 ave 529680 max 529680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529680 Ave neighs/atom = 132.42000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.377588003561, Press = -0.323995120782156 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13838.877 -13838.877 -13999.516 -13999.516 310.76699 310.76699 47963.985 47963.985 106.35862 106.35862 35000 -13837.822 -13837.822 -13998.648 -13998.648 311.1293 311.1293 48022.583 48022.583 -1489.2188 -1489.2188 Loop time of 382.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.370 hours/ns, 2.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 381.99 | 381.99 | 381.99 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14742 | 0.14742 | 0.14742 | 0.0 | 0.04 Output | 0.00022573 | 0.00022573 | 0.00022573 | 0.0 | 0.00 Modify | 0.70203 | 0.70203 | 0.70203 | 0.0 | 0.18 Other | | 0.09566 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529852.0 ave 529852 max 529852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529852 Ave neighs/atom = 132.46300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.334920164816, Press = -1.358077846915 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13837.822 -13837.822 -13998.648 -13998.648 311.1293 311.1293 48022.583 48022.583 -1489.2188 -1489.2188 36000 -13833.376 -13833.376 -13998.785 -13998.785 319.99617 319.99617 47923.236 47923.236 1459.4962 1459.4962 Loop time of 368.207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.280 hours/ns, 2.716 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.3 | 367.3 | 367.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14383 | 0.14383 | 0.14383 | 0.0 | 0.04 Output | 0.00018032 | 0.00018032 | 0.00018032 | 0.0 | 0.00 Modify | 0.6668 | 0.6668 | 0.6668 | 0.0 | 0.18 Other | | 0.09286 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529292.0 ave 529292 max 529292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529292 Ave neighs/atom = 132.32300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.269144177854, Press = -2.94481506946008 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13833.376 -13833.376 -13998.785 -13998.785 319.99617 319.99617 47923.236 47923.236 1459.4962 1459.4962 37000 -13838.11 -13838.11 -13999.011 -13999.011 311.27411 311.27411 47943.568 47943.568 741.78553 741.78553 Loop time of 418.204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.207 ns/day, 116.168 hours/ns, 2.391 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 417.15 | 417.15 | 417.15 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.04 Output | 0.00018629 | 0.00018629 | 0.00018629 | 0.0 | 0.00 Modify | 0.79569 | 0.79569 | 0.79569 | 0.0 | 0.19 Other | | 0.1022 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529970.0 ave 529970 max 529970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529970 Ave neighs/atom = 132.49250 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.258092818365, Press = 0.869180459781062 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13838.11 -13838.11 -13999.011 -13999.011 311.27411 311.27411 47943.568 47943.568 741.78553 741.78553 38000 -13837.779 -13837.779 -13999.868 -13999.868 313.5706 313.5706 48004.927 48004.927 -947.05505 -947.05505 Loop time of 433.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.440 hours/ns, 2.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.49 | 432.49 | 432.49 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16167 | 0.16167 | 0.16167 | 0.0 | 0.04 Output | 0.00017697 | 0.00017697 | 0.00017697 | 0.0 | 0.00 Modify | 0.82587 | 0.82587 | 0.82587 | 0.0 | 0.19 Other | | 0.1051 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529928.0 ave 529928 max 529928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529928 Ave neighs/atom = 132.48200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.270838529968, Press = -0.81011536097313 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13837.779 -13837.779 -13999.868 -13999.868 313.5706 313.5706 48004.927 48004.927 -947.05505 -947.05505 39000 -13836.012 -13836.012 -13996.829 -13996.829 311.111 311.111 47961.635 47961.635 428.98323 428.98323 Loop time of 401.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.215 ns/day, 111.621 hours/ns, 2.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 400.83 | 400.83 | 400.83 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15315 | 0.15315 | 0.15315 | 0.0 | 0.04 Output | 0.00018047 | 0.00018047 | 0.00018047 | 0.0 | 0.00 Modify | 0.74943 | 0.74943 | 0.74943 | 0.0 | 0.19 Other | | 0.09996 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529744.0 ave 529744 max 529744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529744 Ave neighs/atom = 132.43600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.259955841138, Press = -1.24806747684037 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13836.012 -13836.012 -13996.829 -13996.829 311.111 311.111 47961.635 47961.635 428.98323 428.98323 40000 -13835.421 -13835.421 -13997.163 -13997.163 312.90233 312.90233 47926.022 47926.022 1494.3565 1494.3565 Loop time of 431.465 on 1 procs for 1000 steps with 4000 atoms Performance: 0.200 ns/day, 119.851 hours/ns, 2.318 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 430.37 | 430.37 | 430.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.04 Output | 0.00017907 | 0.00017907 | 0.00017907 | 0.0 | 0.00 Modify | 0.82684 | 0.82684 | 0.82684 | 0.0 | 0.19 Other | | 0.1077 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529614.0 ave 529614 max 529614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529614 Ave neighs/atom = 132.40350 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.256038908961, Press = 0.759721863036476 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13835.421 -13835.421 -13997.163 -13997.163 312.90233 312.90233 47926.022 47926.022 1494.3565 1494.3565 41000 -13838.755 -13838.755 -13997.154 -13997.154 306.43265 306.43265 48077.968 48077.968 -2917.3591 -2917.3591 Loop time of 379.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.228 ns/day, 105.295 hours/ns, 2.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.13 | 378.13 | 378.13 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14366 | 0.14366 | 0.14366 | 0.0 | 0.04 Output | 0.00017807 | 0.00017807 | 0.00017807 | 0.0 | 0.00 Modify | 0.68751 | 0.68751 | 0.68751 | 0.0 | 0.18 Other | | 0.09882 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842.00 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529910.0 ave 529910 max 529910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529910 Ave neighs/atom = 132.47750 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.242513889107, Press = 0.281115753043358 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13838.755 -13838.755 -13997.154 -13997.154 306.43265 306.43265 48077.968 48077.968 -2917.3591 -2917.3591 42000 -13834.215 -13834.215 -13999.007 -13999.007 318.80092 318.80092 47982.767 47982.767 -256.74824 -256.74824 Loop time of 399.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.216 ns/day, 111.012 hours/ns, 2.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 398.64 | 398.64 | 398.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15091 | 0.15091 | 0.15091 | 0.0 | 0.04 Output | 0.00017697 | 0.00017697 | 0.00017697 | 0.0 | 0.00 Modify | 0.74502 | 0.74502 | 0.74502 | 0.0 | 0.19 Other | | 0.1017 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843.00 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 528908.0 ave 528908 max 528908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528908 Ave neighs/atom = 132.22700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.226211052379, Press = -1.6198156723507 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13834.215 -13834.215 -13999.007 -13999.007 318.80092 318.80092 47982.767 47982.767 -256.74824 -256.74824 43000 -13838.864 -13838.864 -13997.925 -13997.925 307.71506 307.71506 47922.322 47922.322 1404.5785 1404.5785 Loop time of 433.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.199 ns/day, 120.521 hours/ns, 2.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 432.77 | 432.77 | 432.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16218 | 0.16218 | 0.16218 | 0.0 | 0.04 Output | 0.00018286 | 0.00018286 | 0.00018286 | 0.0 | 0.00 Modify | 0.83691 | 0.83691 | 0.83691 | 0.0 | 0.19 Other | | 0.1074 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 529594.0 ave 529594 max 529594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 529594 Ave neighs/atom = 132.39850 Neighbor list builds = 0 Dangerous builds = 0 47972.9646315123 LAMMPS calculation completed nfo ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13880.498 -13880.498 -14018.667 -14018.667 267.29731 267.29731 47917.331 47917.331 -1259.0118 -1259.0118 44000 -13872.892 -13872.892 -14015.631 -14015.631 276.13768 276.13768 47848.665 47848.665 1161.3752 1161.3752 Loop time of 363.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.094 hours/ns, 2.748 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.03 | 363.03 | 363.03 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14005 | 0.14005 | 0.14005 | 0.0 | 0.04 Output | 0.00017647 | 0.00017647 | 0.00017647 | 0.0 | 0.00 Modify | 0.66641 | 0.66641 | 0.66641 | 0.0 | 0.18 Other | | 0.09677 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531606.0 ave 531606 max 531606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531606 Ave neighs/atom = 132.90150 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.911728142341, Press = 1.124742704446 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13872.892 -13872.892 -14015.631 -14015.631 276.13768 276.13768 47848.665 47848.665 1161.3752 1161.3752 45000 -13878.294 -13878.294 -14018.915 -14018.915 272.041 272.041 47869.282 47869.282 198.16127 198.16127 Loop time of 364.021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.117 hours/ns, 2.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.12 | 363.12 | 363.12 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14012 | 0.14012 | 0.14012 | 0.0 | 0.04 Output | 0.00017956 | 0.00017956 | 0.00017956 | 0.0 | 0.00 Modify | 0.66804 | 0.66804 | 0.66804 | 0.0 | 0.18 Other | | 0.09692 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531802.0 ave 531802 max 531802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531802 Ave neighs/atom = 132.95050 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951830460401, Press = 0.334480571223997 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13878.294 -13878.294 -14018.915 -14018.915 272.041 272.041 47869.282 47869.282 198.16127 198.16127 46000 -13876.43 -13876.43 -14018.044 -14018.044 273.96202 273.96202 47899.997 47899.997 -570.35763 -570.35763 Loop time of 364.791 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.331 hours/ns, 2.741 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.89 | 363.89 | 363.89 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14103 | 0.14103 | 0.14103 | 0.0 | 0.04 Output | 0.00017854 | 0.00017854 | 0.00017854 | 0.0 | 0.00 Modify | 0.66775 | 0.66775 | 0.66775 | 0.0 | 0.18 Other | | 0.09681 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845.00 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531834.0 ave 531834 max 531834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531834 Ave neighs/atom = 132.95850 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9693043405, Press = 0.695991203742911 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13876.43 -13876.43 -14018.044 -14018.044 273.96202 273.96202 47899.997 47899.997 -570.35763 -570.35763 47000 -13880.628 -13880.628 -14020.653 -14020.653 270.88888 270.88888 47857.738 47857.738 296.44298 296.44298 Loop time of 363.655 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 101.015 hours/ns, 2.750 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 362.75 | 362.75 | 362.75 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14296 | 0.14296 | 0.14296 | 0.0 | 0.04 Output | 0.00017848 | 0.00017848 | 0.00017848 | 0.0 | 0.00 Modify | 0.66896 | 0.66896 | 0.66896 | 0.0 | 0.18 Other | | 0.09696 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 531460.0 ave 531460 max 531460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 531460 Ave neighs/atom = 132.86500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.95814720205, Press = 1.3762822457281 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.370 | 5.370 | 5.370 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13880.628 -13880.628 -14020.653 -14020.653 270.88888 270.88888 47857.738 47857.738 296.44298 296.44298 48000 -13875.593 -13875.593 -14017.496 -14017.496 274.52129 274.52129 47824.969 47824.969 1614.7442 1614.7442 Loop time of 364.068 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.130 hours/ns, 2.747 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.16 | 363.16 | 363.16 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14287 | 0.14287 | 0.14287 | 0.0 | 0.04 Output | 0.00017792 | 0.00017792 | 0.00017792 | 0.0 | 0.00 Modify | 0.66945 | 0.66945 | 0.66945 | 0.0 | 0.18 Other | | 0.09693 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 532066.0 ave 532066 max 532066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 532066 Ave neighs/atom = 133.01650 Neighbor list builds = 0 Dangerous builds = 0 47875.6062319807 LAMMPS calculation completed