LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.6133157 3.6133157 3.6133157 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.133157 36.133157 36.133157) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.001 seconds Initial system volume: 47175.6305927869 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47175.631 47175.631 3664.9605 3664.9605 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1996 -1241.1996 Loop time of 77.3578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.488 hours/ns, 12.927 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.999 | 76.999 | 76.999 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058013 | 0.058013 | 0.058013 | 0.0 | 0.07 Output | 5.19e-05 | 5.19e-05 | 5.19e-05 | 0.0 | 0.00 Modify | 0.25866 | 0.25866 | 0.25866 | 0.0 | 0.33 Other | | 0.04211 | | | 0.05 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13827.921 -13827.921 -13993.569 -13993.569 320.45756 320.45756 48028.204 48028.204 -1241.1996 -1241.1996 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7604 -1071.7604 Loop time of 74.8622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.795 hours/ns, 13.358 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.543 | 74.543 | 74.543 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078684 | 0.078684 | 0.078684 | 0.0 | 0.11 Output | 5.14e-05 | 5.14e-05 | 5.14e-05 | 0.0 | 0.00 Modify | 0.22084 | 0.22084 | 0.22084 | 0.0 | 0.29 Other | | 0.01941 | | | 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: 343472.0 ave 343472 max 343472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343472 Ave neighs/atom = 85.868000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13839.016 -13839.016 -14001.672 -14001.672 314.66873 314.66873 47992.242 47992.242 -1071.7604 -1071.7604 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.85463 240.85463 Loop time of 75.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.048 hours/ns, 13.197 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.526 | 75.526 | 75.526 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038427 | 0.038427 | 0.038427 | 0.0 | 0.05 Output | 4.98e-05 | 4.98e-05 | 4.98e-05 | 0.0 | 0.00 Modify | 0.17794 | 0.17794 | 0.17794 | 0.0 | 0.23 Other | | 0.02954 | | | 0.04 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: 343480.0 ave 343480 max 343480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343480 Ave neighs/atom = 85.870000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13835.771 -13835.771 -14001.546 -14001.546 320.70365 320.70365 47954.874 47954.874 240.85463 240.85463 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20453 -776.20453 Loop time of 75.8198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.140 ns/day, 21.061 hours/ns, 13.189 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.517 | 75.517 | 75.517 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058676 | 0.058676 | 0.058676 | 0.0 | 0.08 Output | 5.35e-05 | 5.35e-05 | 5.35e-05 | 0.0 | 0.00 Modify | 0.22454 | 0.22454 | 0.22454 | 0.0 | 0.30 Other | | 0.01916 | | | 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: 343652.0 ave 343652 max 343652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343652 Ave neighs/atom = 85.913000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13835.538 -13835.538 -13997.886 -13997.886 314.07445 314.07445 47999.191 47999.191 -776.20453 -776.20453 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71553 163.71553 Loop time of 74.7862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.774 hours/ns, 13.371 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.408 | 74.408 | 74.408 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058189 | 0.058189 | 0.058189 | 0.0 | 0.08 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.30026 | 0.30026 | 0.30026 | 0.0 | 0.40 Other | | 0.01929 | | | 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: 343492.0 ave 343492 max 343492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343492 Ave neighs/atom = 85.873000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.886414952778, Press = -328.47413922086 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13839.845 -13839.845 -13996.818 -13996.818 303.67417 303.67417 47969.938 47969.938 163.71553 163.71553 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46282 321.46282 47949.822 47949.822 792.22421 792.22421 Loop time of 78.0232 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.673 hours/ns, 12.817 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.752 | 77.752 | 77.752 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068086 | 0.068086 | 0.068086 | 0.0 | 0.09 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.18306 | 0.18306 | 0.18306 | 0.0 | 0.23 Other | | 0.01959 | | | 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: 343582.0 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.895500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.488081580801, Press = -5.77665171531271 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13832.257 -13832.257 -13998.425 -13998.425 321.46282 321.46282 47949.822 47949.822 792.22421 792.22421 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.1045 -555.1045 Loop time of 76.2959 on 1 procs for 1000 steps with 4000 atoms Performance: 1.132 ns/day, 21.193 hours/ns, 13.107 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.01 | 76.01 | 76.01 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059664 | 0.059664 | 0.059664 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20671 | 0.20671 | 0.20671 | 0.0 | 0.27 Other | | 0.01945 | | | 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: 343694.0 ave 343694 max 343694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343694 Ave neighs/atom = 85.923500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.919461733636, Press = 6.33444623402444 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13839.916 -13839.916 -13998.644 -13998.644 307.07113 307.07113 47990.871 47990.871 -555.1045 -555.1045 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87024 309.87024 48025.588 48025.588 -1624.4261 -1624.4261 Loop time of 73.4104 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.392 hours/ns, 13.622 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.111 | 73.111 | 73.111 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03815 | 0.03815 | 0.03815 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.24189 | 0.24189 | 0.24189 | 0.0 | 0.33 Other | | 0.01918 | | | 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: 343474.0 ave 343474 max 343474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343474 Ave neighs/atom = 85.868500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.081594639638, Press = -29.1114050889202 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13838.151 -13838.151 -13998.326 -13998.326 309.87024 309.87024 48025.588 48025.588 -1624.4261 -1624.4261 9000 -13831.938 -13831.938 -13994.099 -13994.099 313.71148 313.71148 47901.848 47901.848 2548.8758 2548.8758 Loop time of 78.1538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.709 hours/ns, 12.795 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.8 | 77.8 | 77.8 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039768 | 0.039768 | 0.039768 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.25456 | 0.25456 | 0.25456 | 0.0 | 0.33 Other | | 0.05952 | | | 0.08 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: 343508.0 ave 343508 max 343508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343508 Ave neighs/atom = 85.877000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44585584741, Press = -2.21842525282504 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13831.938 -13831.938 -13994.099 -13994.099 313.71148 313.71148 47901.848 47901.848 2548.8758 2548.8758 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53422 310.53422 47969.812 47969.812 -35.985295 -35.985295 Loop time of 78.1206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.700 hours/ns, 12.801 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.813 | 77.813 | 77.813 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058816 | 0.058816 | 0.058816 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.22949 | 0.22949 | 0.22949 | 0.0 | 0.29 Other | | 0.01944 | | | 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: 343698.0 ave 343698 max 343698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343698 Ave neighs/atom = 85.924500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.656549760932, Press = 1.43524965424567 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13838.576 -13838.576 -13999.095 -13999.095 310.53422 310.53422 47969.812 47969.812 -35.985295 -35.985295 11000 -13834.684 -13834.684 -13995.175 -13995.175 310.48067 310.48067 48005.273 48005.273 -661.77824 -661.77824 Loop time of 73.1646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.323 hours/ns, 13.668 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.945 | 72.945 | 72.945 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038236 | 0.038236 | 0.038236 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16194 | 0.16194 | 0.16194 | 0.0 | 0.22 Other | | 0.01948 | | | 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: 343610.0 ave 343610 max 343610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343610 Ave neighs/atom = 85.902500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.703448045684, Press = -4.67236667396344 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13834.684 -13834.684 -13995.175 -13995.175 310.48067 310.48067 48005.273 48005.273 -661.77824 -661.77824 12000 -13835.881 -13835.881 -13996.984 -13996.984 311.66348 311.66348 47956.406 47956.406 522.53011 522.53011 Loop time of 74.8594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.154 ns/day, 20.794 hours/ns, 13.358 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.575 | 74.575 | 74.575 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041709 | 0.041709 | 0.041709 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.22353 | 0.22353 | 0.22353 | 0.0 | 0.30 Other | | 0.01959 | | | 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: 343488.0 ave 343488 max 343488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343488 Ave neighs/atom = 85.872000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.382546326563, Press = -4.99230257906475 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13835.881 -13835.881 -13996.984 -13996.984 311.66348 311.66348 47956.406 47956.406 522.53011 522.53011 13000 -13837.725 -13837.725 -13999.182 -13999.182 312.3502 312.3502 47966.989 47966.989 33.883398 33.883398 Loop time of 76.5757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.128 ns/day, 21.271 hours/ns, 13.059 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.302 | 76.302 | 76.302 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039547 | 0.039547 | 0.039547 | 0.0 | 0.05 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.21488 | 0.21488 | 0.21488 | 0.0 | 0.28 Other | | 0.01952 | | | 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: 343580.0 ave 343580 max 343580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343580 Ave neighs/atom = 85.895000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.375024169965, Press = 1.05311780542128 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13837.725 -13837.725 -13999.182 -13999.182 312.3502 312.3502 47966.989 47966.989 33.883398 33.883398 14000 -13835.232 -13835.232 -13995.33 -13995.33 309.71955 309.71955 48021.591 48021.591 -1005.0142 -1005.0142 Loop time of 79.5693 on 1 procs for 1000 steps with 4000 atoms Performance: 1.086 ns/day, 22.103 hours/ns, 12.568 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.283 | 79.283 | 79.283 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044196 | 0.044196 | 0.044196 | 0.0 | 0.06 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.22131 | 0.22131 | 0.22131 | 0.0 | 0.28 Other | | 0.02059 | | | 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: 343632.0 ave 343632 max 343632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343632 Ave neighs/atom = 85.908000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.498066703518, Press = -4.34659688361119 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13835.232 -13835.232 -13995.33 -13995.33 309.71955 309.71955 48021.591 48021.591 -1005.0142 -1005.0142 15000 -13833.781 -13833.781 -13994.136 -13994.136 310.21715 310.21715 47931.87 47931.87 1709.944 1709.944 Loop time of 79.9301 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.203 hours/ns, 12.511 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.633 | 79.633 | 79.633 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068894 | 0.068894 | 0.068894 | 0.0 | 0.09 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.18147 | 0.18147 | 0.18147 | 0.0 | 0.23 Other | | 0.04695 | | | 0.06 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: 343500.0 ave 343500 max 343500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343500 Ave neighs/atom = 85.875000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.710835874832, Press = -5.74958646915326 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13833.781 -13833.781 -13994.136 -13994.136 310.21715 310.21715 47931.87 47931.87 1709.944 1709.944 16000 -13833.339 -13833.339 -13995.928 -13995.928 314.54002 314.54002 47968.869 47968.869 485.76569 485.76569 Loop time of 73.9024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.528 hours/ns, 13.531 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.621 | 73.621 | 73.621 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038372 | 0.038372 | 0.038372 | 0.0 | 0.05 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.22352 | 0.22352 | 0.22352 | 0.0 | 0.30 Other | | 0.01929 | | | 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: 343670.0 ave 343670 max 343670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343670 Ave neighs/atom = 85.917500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.679398855548, Press = 3.09778827927232 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13833.339 -13833.339 -13995.928 -13995.928 314.54002 314.54002 47968.869 47968.869 485.76569 485.76569 17000 -13839.371 -13839.371 -13998.842 -13998.842 308.50876 308.50876 48011.51 48011.51 -1220.3708 -1220.3708 Loop time of 73.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 1.169 ns/day, 20.538 hours/ns, 13.525 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.7 | 73.7 | 73.7 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043795 | 0.043795 | 0.043795 | 0.0 | 0.06 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.16732 | 0.16732 | 0.16732 | 0.0 | 0.23 Other | | 0.02423 | | | 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: 343678.0 ave 343678 max 343678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343678 Ave neighs/atom = 85.919500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.702146417911, Press = -3.0427854928482 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13839.371 -13839.371 -13998.842 -13998.842 308.50876 308.50876 48011.51 48011.51 -1220.3708 -1220.3708 18000 -13833.543 -13833.543 -13999.236 -13999.236 320.54509 320.54509 47967.753 47967.753 111.47014 111.47014 Loop time of 69.9583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.682 | 69.682 | 69.682 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058608 | 0.058608 | 0.058608 | 0.0 | 0.08 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.19811 | 0.19811 | 0.19811 | 0.0 | 0.28 Other | | 0.01941 | | | 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: 343518.0 ave 343518 max 343518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343518 Ave neighs/atom = 85.879500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.797538106067, Press = -2.56814560072609 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13833.543 -13833.543 -13999.236 -13999.236 320.54509 320.54509 47967.753 47967.753 111.47014 111.47014 19000 -13837.551 -13837.551 -14000.476 -14000.476 315.1897 315.1897 47957.487 47957.487 228.88168 228.88168 Loop time of 67.4355 on 1 procs for 1000 steps with 4000 atoms Performance: 1.281 ns/day, 18.732 hours/ns, 14.829 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.105 | 67.105 | 67.105 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038134 | 0.038134 | 0.038134 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.27272 | 0.27272 | 0.27272 | 0.0 | 0.40 Other | | 0.01925 | | | 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: 343546.0 ave 343546 max 343546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343546 Ave neighs/atom = 85.886500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.869760705444, Press = -0.305420761170408 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13837.551 -13837.551 -14000.476 -14000.476 315.1897 315.1897 47957.487 47957.487 228.88168 228.88168 20000 -13833.821 -13833.821 -13997.735 -13997.735 317.10327 317.10327 47991.284 47991.284 -419.85517 -419.85517 Loop time of 60.646 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.846 hours/ns, 16.489 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.425 | 60.425 | 60.425 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038069 | 0.038069 | 0.038069 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.27 Other | | 0.01935 | | | 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: 343582.0 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.895500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.859543777522, Press = -0.757797038386894 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13833.821 -13833.821 -13997.735 -13997.735 317.10327 317.10327 47991.284 47991.284 -419.85517 -419.85517 21000 -13837.625 -13837.625 -13996.405 -13996.405 307.17177 307.17177 48000.664 48000.664 -588.93815 -588.93815 Loop time of 64.9456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.330 ns/day, 18.040 hours/ns, 15.398 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.699 | 64.699 | 64.699 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03887 | 0.03887 | 0.03887 | 0.0 | 0.06 Output | 6.62e-05 | 6.62e-05 | 6.62e-05 | 0.0 | 0.00 Modify | 0.18773 | 0.18773 | 0.18773 | 0.0 | 0.29 Other | | 0.01951 | | | 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: 343598.0 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.899500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.68645159979, Press = -2.31248011831136 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13837.625 -13837.625 -13996.405 -13996.405 307.17177 307.17177 48000.664 48000.664 -588.93815 -588.93815 22000 -13836.257 -13836.257 -14002.184 -14002.184 320.99695 320.99695 47918.491 47918.491 1289.4519 1289.4519 Loop time of 58.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.276 hours/ns, 17.067 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.352 | 58.352 | 58.352 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038181 | 0.038181 | 0.038181 | 0.0 | 0.07 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.18264 | 0.18264 | 0.18264 | 0.0 | 0.31 Other | | 0.01921 | | | 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: 343482.0 ave 343482 max 343482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343482 Ave neighs/atom = 85.870500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.649019744301, Press = -2.72694697402812 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13836.257 -13836.257 -14002.184 -14002.184 320.99695 320.99695 47918.491 47918.491 1289.4519 1289.4519 23000 -13832.872 -13832.872 -13996.703 -13996.703 316.94208 316.94208 47975.335 47975.335 183.0187 183.0187 Loop time of 58.3009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.482 ns/day, 16.195 hours/ns, 17.152 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.068 | 58.068 | 58.068 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038345 | 0.038345 | 0.038345 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.1754 | 0.1754 | 0.1754 | 0.0 | 0.30 Other | | 0.0194 | | | 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: 343636.0 ave 343636 max 343636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343636 Ave neighs/atom = 85.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.615726201605, Press = 2.48533476550945 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13832.872 -13832.872 -13996.703 -13996.703 316.94208 316.94208 47975.335 47975.335 183.0187 183.0187 24000 -13835.309 -13835.309 -13997.505 -13997.505 313.77928 313.77928 48015.545 48015.545 -1121.7173 -1121.7173 Loop time of 57.3496 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.930 hours/ns, 17.437 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.093 | 57.093 | 57.093 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038386 | 0.038386 | 0.038386 | 0.0 | 0.07 Output | 3.8e-05 | 3.8e-05 | 3.8e-05 | 0.0 | 0.00 Modify | 0.19872 | 0.19872 | 0.19872 | 0.0 | 0.35 Other | | 0.0194 | | | 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: 343520.0 ave 343520 max 343520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343520 Ave neighs/atom = 85.880000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.63293238473, Press = -2.31102061783618 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13835.309 -13835.309 -13997.505 -13997.505 313.77928 313.77928 48015.545 48015.545 -1121.7173 -1121.7173 25000 -13836.778 -13836.778 -13996.749 -13996.749 309.47514 309.47514 47957.191 47957.191 431.54801 431.54801 Loop time of 58.5324 on 1 procs for 1000 steps with 4000 atoms Performance: 1.476 ns/day, 16.259 hours/ns, 17.085 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.31 | 58.31 | 58.31 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03833 | 0.03833 | 0.03833 | 0.0 | 0.07 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.28 Other | | 0.01947 | | | 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: 343462.0 ave 343462 max 343462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343462 Ave neighs/atom = 85.865500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.597839504068, Press = -1.91288115338815 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13836.778 -13836.778 -13996.749 -13996.749 309.47514 309.47514 47957.191 47957.191 431.54801 431.54801 26000 -13835.414 -13835.414 -13996.121 -13996.121 310.89886 310.89886 47954.619 47954.619 719.44383 719.44383 Loop time of 57.9031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.084 hours/ns, 17.270 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.675 | 57.675 | 57.675 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038497 | 0.038497 | 0.038497 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16983 | 0.16983 | 0.16983 | 0.0 | 0.29 Other | | 0.01948 | | | 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: 343748.0 ave 343748 max 343748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343748 Ave neighs/atom = 85.937000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.663529969949, Press = -0.0312394772918264 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13835.414 -13835.414 -13996.121 -13996.121 310.89886 310.89886 47954.619 47954.619 719.44383 719.44383 27000 -13834.758 -13834.758 -13997.536 -13997.536 314.90495 314.90495 48007.832 48007.832 -940.72245 -940.72245 Loop time of 58.1001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.487 ns/day, 16.139 hours/ns, 17.212 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.879 | 57.879 | 57.879 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038592 | 0.038592 | 0.038592 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16333 | 0.16333 | 0.16333 | 0.0 | 0.28 Other | | 0.01945 | | | 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: 343650.0 ave 343650 max 343650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343650 Ave neighs/atom = 85.912500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.599333347026, Press = -1.69490050228304 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13834.758 -13834.758 -13997.536 -13997.536 314.90495 314.90495 48007.832 48007.832 -940.72245 -940.72245 28000 -13841.448 -13841.448 -14003.412 -14003.412 313.33016 313.33016 47915.104 47915.104 1088.3101 1088.3101 Loop time of 58.9313 on 1 procs for 1000 steps with 4000 atoms Performance: 1.466 ns/day, 16.370 hours/ns, 16.969 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.708 | 58.708 | 58.708 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038445 | 0.038445 | 0.038445 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16537 | 0.16537 | 0.16537 | 0.0 | 0.28 Other | | 0.01983 | | | 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: 343536.0 ave 343536 max 343536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343536 Ave neighs/atom = 85.884000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.506780755543, Press = -2.66749953614457 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13841.448 -13841.448 -14003.412 -14003.412 313.33016 313.33016 47915.104 47915.104 1088.3101 1088.3101 29000 -13833.544 -13833.544 -13998.982 -13998.982 320.05037 320.05037 47962.182 47962.182 377.0865 377.0865 Loop time of 58.128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.147 hours/ns, 17.203 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.887 | 57.887 | 57.887 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038521 | 0.038521 | 0.038521 | 0.0 | 0.07 Output | 4.92e-05 | 4.92e-05 | 4.92e-05 | 0.0 | 0.00 Modify | 0.18265 | 0.18265 | 0.18265 | 0.0 | 0.31 Other | | 0.0194 | | | 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: 343720.0 ave 343720 max 343720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343720 Ave neighs/atom = 85.930000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.434069343759, Press = 1.96587428004913 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13833.544 -13833.544 -13998.982 -13998.982 320.05037 320.05037 47962.182 47962.182 377.0865 377.0865 30000 -13839.119 -13839.119 -14001.934 -14001.934 314.97812 314.97812 48012.118 48012.118 -1482.3425 -1482.3425 Loop time of 57.9195 on 1 procs for 1000 steps with 4000 atoms Performance: 1.492 ns/day, 16.089 hours/ns, 17.265 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.669 | 57.669 | 57.669 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038166 | 0.038166 | 0.038166 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.19249 | 0.19249 | 0.19249 | 0.0 | 0.33 Other | | 0.01968 | | | 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: 343572.0 ave 343572 max 343572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343572 Ave neighs/atom = 85.893000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.366919143037, Press = -1.15045590935236 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13839.119 -13839.119 -14001.934 -14001.934 314.97812 314.97812 48012.118 48012.118 -1482.3425 -1482.3425 31000 -13835.465 -13835.465 -13998.524 -13998.524 315.44901 315.44901 47938.571 47938.571 1003.1019 1003.1019 Loop time of 57.9457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.491 ns/day, 16.096 hours/ns, 17.258 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.709 | 57.709 | 57.709 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04514 | 0.04514 | 0.04514 | 0.0 | 0.08 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.17222 | 0.17222 | 0.17222 | 0.0 | 0.30 Other | | 0.01927 | | | 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: 343618.0 ave 343618 max 343618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343618 Ave neighs/atom = 85.904500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425511577955, Press = -1.50123495699572 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13835.465 -13835.465 -13998.524 -13998.524 315.44901 315.44901 47938.571 47938.571 1003.1019 1003.1019 32000 -13839.248 -13839.248 -13998.789 -13998.789 308.64203 308.64203 47960.353 47960.353 245.97878 245.97878 Loop time of 57.992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.490 ns/day, 16.109 hours/ns, 17.244 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.761 | 57.761 | 57.761 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03877 | 0.03877 | 0.03877 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1715 | 0.1715 | 0.1715 | 0.0 | 0.30 Other | | 0.02083 | | | 0.04 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: 343718.0 ave 343718 max 343718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343718 Ave neighs/atom = 85.929500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.462962618065, Press = -0.492992959020315 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13839.248 -13839.248 -13998.789 -13998.789 308.64203 308.64203 47960.353 47960.353 245.97878 245.97878 33000 -13831.262 -13831.262 -13996.539 -13996.539 319.74024 319.74024 48000.955 48000.955 -673.22746 -673.22746 Loop time of 58.2752 on 1 procs for 1000 steps with 4000 atoms Performance: 1.483 ns/day, 16.188 hours/ns, 17.160 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.032 | 58.032 | 58.032 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060395 | 0.060395 | 0.060395 | 0.0 | 0.10 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.1636 | 0.1636 | 0.1636 | 0.0 | 0.28 Other | | 0.01941 | | | 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: 343644.0 ave 343644 max 343644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343644 Ave neighs/atom = 85.911000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.513804833917, Press = -1.40047910280195 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13831.262 -13831.262 -13996.539 -13996.539 319.74024 319.74024 48000.955 48000.955 -673.22746 -673.22746 34000 -13838.176 -13838.176 -13997.524 -13997.524 308.26826 308.26826 47913.293 47913.293 1782.3531 1782.3531 Loop time of 57.5011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.973 hours/ns, 17.391 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.278 | 57.278 | 57.278 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038176 | 0.038176 | 0.038176 | 0.0 | 0.07 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.29 Other | | 0.01955 | | | 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: 343582.0 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.895500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.514701276965, Press = -1.75254031841353 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13838.176 -13838.176 -13997.524 -13997.524 308.26826 308.26826 47913.293 47913.293 1782.3531 1782.3531 35000 -13836.713 -13836.713 -13998.579 -13998.579 313.14023 313.14023 47970.474 47970.474 120.88987 120.88987 Loop time of 57.0221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.839 hours/ns, 17.537 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.8 | 56.8 | 56.8 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037954 | 0.037954 | 0.037954 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.29 Other | | 0.01936 | | | 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: 343632.0 ave 343632 max 343632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343632 Ave neighs/atom = 85.908000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.514787400804, Press = 1.26949630900353 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13836.713 -13836.713 -13998.579 -13998.579 313.14023 313.14023 47970.474 47970.474 120.88987 120.88987 36000 -13835.304 -13835.304 -13996.976 -13996.976 312.76387 312.76387 48030.47 48030.47 -1452.3255 -1452.3255 Loop time of 58.815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.469 ns/day, 16.338 hours/ns, 17.002 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.593 | 58.593 | 58.593 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038442 | 0.038442 | 0.038442 | 0.0 | 0.07 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.16437 | 0.16437 | 0.16437 | 0.0 | 0.28 Other | | 0.01964 | | | 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: 343630.0 ave 343630 max 343630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343630 Ave neighs/atom = 85.907500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493303609286, Press = -1.39951909633285 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13835.304 -13835.304 -13996.976 -13996.976 312.76387 312.76387 48030.47 48030.47 -1452.3255 -1452.3255 37000 -13837.953 -13837.953 -13998.568 -13998.568 310.72149 310.72149 47929.753 47929.753 1156.7323 1156.7323 Loop time of 58.2381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.177 hours/ns, 17.171 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.986 | 57.986 | 57.986 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038326 | 0.038326 | 0.038326 | 0.0 | 0.07 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.19416 | 0.19416 | 0.19416 | 0.0 | 0.33 Other | | 0.01927 | | | 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: 343464.0 ave 343464 max 343464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343464 Ave neighs/atom = 85.866000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.508627475107, Press = -1.16475109483003 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13837.953 -13837.953 -13998.568 -13998.568 310.72149 310.72149 47929.753 47929.753 1156.7323 1156.7323 38000 -13837.358 -13837.358 -13997.566 -13997.566 309.93344 309.93344 47971.999 47971.999 40.875321 40.875321 Loop time of 79.9446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.207 hours/ns, 12.509 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.561 | 79.561 | 79.561 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059023 | 0.059023 | 0.059023 | 0.0 | 0.07 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.28474 | 0.28474 | 0.28474 | 0.0 | 0.36 Other | | 0.03949 | | | 0.05 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: 343640.0 ave 343640 max 343640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343640 Ave neighs/atom = 85.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.528939544668, Press = 0.0342416163168774 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13837.358 -13837.358 -13997.566 -13997.566 309.93344 309.93344 47971.999 47971.999 40.875321 40.875321 39000 -13836.15 -13836.15 -13996.179 -13996.179 309.58723 309.58723 47985.889 47985.889 -184.53756 -184.53756 Loop time of 84.2092 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.391 hours/ns, 11.875 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.859 | 83.859 | 83.859 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038369 | 0.038369 | 0.038369 | 0.0 | 0.05 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.2924 | 0.2924 | 0.2924 | 0.0 | 0.35 Other | | 0.01953 | | | 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: 343540.0 ave 343540 max 343540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343540 Ave neighs/atom = 85.885000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.531101421985, Press = -1.1598810299095 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13836.15 -13836.15 -13996.179 -13996.179 309.58723 309.58723 47985.889 47985.889 -184.53756 -184.53756 40000 -13834.767 -13834.767 -13999.852 -13999.852 319.3697 319.3697 47980.402 47980.402 -288.31847 -288.31847 Loop time of 79.2201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.006 hours/ns, 12.623 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.918 | 78.918 | 78.918 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078601 | 0.078601 | 0.078601 | 0.0 | 0.10 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.20407 | 0.20407 | 0.20407 | 0.0 | 0.26 Other | | 0.01961 | | | 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: 343520.0 ave 343520 max 343520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343520 Ave neighs/atom = 85.880000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.507338643999, Press = -0.847910011584071 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13834.767 -13834.767 -13999.852 -13999.852 319.3697 319.3697 47980.402 47980.402 -288.31847 -288.31847 41000 -13835.665 -13835.665 -13998.34 -13998.34 314.7059 314.7059 47957.506 47957.506 403.75272 403.75272 Loop time of 76.9003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.124 ns/day, 21.361 hours/ns, 13.004 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.599 | 76.599 | 76.599 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0785 | 0.0785 | 0.0785 | 0.0 | 0.10 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.20351 | 0.20351 | 0.20351 | 0.0 | 0.26 Other | | 0.0194 | | | 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: 343508.0 ave 343508 max 343508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343508 Ave neig= 85.933000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.473703815285, Press = -0.15368891570005 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13857.945 -13857.945 -14009.704 -14009.704 293.5867 293.5867 47941.292 47941.292 -665.54532 -665.54532 42000 -13855.743 -13855.743 -14005.789 -14005.789 290.27494 290.27494 47927.031 47927.031 240.664 240.664 Loop time of 80.8332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.454 hours/ns, 12.371 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.512 | 80.512 | 80.512 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038686 | 0.038686 | 0.038686 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24314 | 0.24314 | 0.24314 | 0.0 | 0.30 Other | | 0.03973 | | | 0.05 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: 343700.0 ave 343700 max 343700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343700 Ave neighs/atom = 85.925000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470437540713, Press = 0.706923789556191 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13855.743 -13855.743 -14005.789 -14005.789 290.27494 290.27494 47927.031 47927.031 240.664 240.664 43000 -13858.373 -13858.373 -14008.472 -14008.472 290.37722 290.37722 47914.438 47914.438 280.28496 280.28496 Loop time of 72.9413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.185 ns/day, 20.261 hours/ns, 13.710 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.685 | 72.685 | 72.685 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039517 | 0.039517 | 0.039517 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18585 | 0.18585 | 0.18585 | 0.0 | 0.25 Other | | 0.03105 | | | 0.04 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: 343604.0 ave 343604 max 343604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343604 Ave neighs/atom = 85.901000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.441477252222, Press = 0.025473742976429 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13858.373 -13858.373 -14008.472 -14008.472 290.37722 290.37722 47914.438 47914.438 280.28496 280.28496 441022 44000 -13833.925 -13833.925 -13997.19 -13997.19 315.84748 315.84748 48000.572 48000.572 -746.44189 -746.44189 Loop time of 74.3726 on 1 procs for 1000 steps with 4000 atoms Performance: 1.162 ns/day, 20.659 hours/ns, 13.446 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.101 | 74.101 | 74.101 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038235 | 0.038235 | 0.038235 | 0.0 | 0.05 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.18376 | 0.18376 | 0.18376 | 0.0 | 0.25 Other | | 0.04969 | | | 0.07 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: 343574.0 ave 343574 max 343574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343574 Ave neighs/atom = 85.893500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.493993134657, Press = -0.557644247373405 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13833.925 -13833.925 -13997.19 -13997.19 315.84748 315.84748 48000.572 48000.572 -746.44189 -746.44189 45000 -13835.783 -13835.783 -13999.289 -13999.289 316.31424 316.31424 47970.45 47970.45 -22.624887 -22.624887 Loop time of 74.7903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.155 ns/day, 20.775 hours/ns, 13.371 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.446 | 74.446 | 74.446 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058678 | 0.058678 | 0.058678 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.24539 | 0.24539 | 0.24539 | 0.0 | 0.33 Other | | 0.03988 | | | 0.05 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: 343582.0 ave 343582 max 343582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343582 Ave neighs/atom = 85.895500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.509656441087, Press = -2.16875397011308 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13835.783 -13835.783 -13999.289 -13999.289 316.31424 316.31424 47970.45 47970.45 -22.624887 -22.624887 46000 -13836.675 -13836.675 -14001.779 -14001.779 319.40471 319.40471 47899.451 47899.451 1771.4762 1771.4762 Loop time of 72.2932 on 1 procs for 1000 steps with 4000 atoms Performance: 1.195 ns/day, 20.081 hours/ns, 13.833 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.971 | 71.971 | 71.971 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038174 | 0.038174 | 0.038174 | 0.0 | 0.05 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.20465 | 0.20465 | 0.20465 | 0.0 | 0.28 Other | | 0.07958 | | | 0.11 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: 343598.0 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.899500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.561232693998, Press = 0.0578759837493828 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13836.675 -13836.675 -14001.779 -14001.779 319.40471 319.40471 47899.451 47899.451 1771.4762 1771.4762 47000 -13832.325 -13832.325 -13996.059 -13996.059 316.75372 316.75372 48003.575 48003.575 -672.49055 -672.49055 Loop time of 75.9441 on 1 procs for 1000 steps with 4000 atoms Performance: 1.138 ns/day, 21.096 hours/ns, 13.168 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.58 | 75.58 | 75.58 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064232 | 0.064232 | 0.064232 | 0.0 | 0.08 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.28045 | 0.28045 | 0.28045 | 0.0 | 0.37 Other | | 0.01985 | | | 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: 343746.0 ave 343746 max 343746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343746 Ave neighs/atom = 85.936500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.558406609676, Press = -0.111150330332358 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13832.325 -13832.325 -13996.059 -13996.059 316.75372 316.75372 48003.575 48003.575 -672.49055 -672.49055 48000 -13836.427 -13836.427 -14000.075 -14000.075 316.58759 316.58759 47971.34 47971.34 -119.19626 -119.19626 Loop time of 76.4584 on 1 procs for 1000 steps with 4000 atoms Performance: 1.130 ns/day, 21.238 hours/ns, 13.079 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.135 | 76.135 | 76.135 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058724 | 0.058724 | 0.058724 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.32 Other | | 0.01968 | | | 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: 343544.0 ave 343544 max 343544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343544 Ave neighs/atom = 85.886000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.544840498653, Press = -1.11771536303138 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13836.427 -13836.427 -14000.075 -14000.075 316.58759 316.58759 47971.34 47971.34 -119.19626 -119.19626 49000 -13839.477 -13839.477 -13999.915 -13999.915 310.37895 310.37895 47937.346 47937.346 753.93366 753.93366 Loop time of 75.2974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.147 ns/day, 20.916 hours/ns, 13.281 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.055 | 75.055 | 75.055 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038469 | 0.038469 | 0.038469 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.18467 | 0.18467 | 0.18467 | 0.0 | 0.25 Other | | 0.01946 | | | 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: 343620.0 ave 343620 max 343620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343620 Ave neighs/atom = 85.905000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.516910895616, Press = -0.418111473721972 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13839.477 -13839.477 -13999.915 -13999.915 310.37895 310.37895 47937.346 47937.346 753.93366 753.93366 50000 -13835.29 -13835.29 -13996.356 -13996.356 311.59202 311.59202 48017.385 48017.385 -1182.9019 -1182.9019 Loop time of 74.3084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.641 hours/ns, 13.457 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.052 | 74.052 | 74.052 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05343 | 0.05343 | 0.05343 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.18366 | 0.18366 | 0.18366 | 0.0 | 0.25 Other | | 0.01968 | | | 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: 343648.0 ave 343648 max 343648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343648 Ave neighs/atom = 85.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.469573381779, Press = -0.0749563344970087 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13835.29 -13835.29 -13996.356 -13996.356 311.59202 311.59202 48017.385 48017.385 -1182.9019 -1182.9019 51000 -13837.923 -13837.923 -13998.646 -13998.646 310.92864 310.92864 47984.47 47984.47 -347.11928 -347.11928 Loop time of 70.7739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.221 ns/day, 19.659 hours/ns, 14.130 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.451 | 70.451 | 70.451 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058552 | 0.058552 | 0.058552 | 0.0 | 0.08 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.24474 | 0.24474 | 0.24474 | 0.0 | 0.35 Other | | 0.01971 | | | 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: 343526.0 ave 343526 max 343526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343526 Ave neighs/atom = 85.881500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441498040103, Press = -2.3269322216212 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13837.923 -13837.923 -13998.646 -13998.646 310.92864 310.92864 47984.47 47984.47 -347.11928 -347.11928 52000 -13840.388 -13840.388 -13999.703 -13999.703 308.20644 308.20644 47891.483 47891.483 2119.5963 2119.5963 Loop time of 73.2037 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.334 hours/ns, 13.661 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.879 | 72.879 | 72.879 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039071 | 0.039071 | 0.039071 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.2455 | 0.2455 | 0.2455 | 0.0 | 0.34 Other | | 0.03961 | | | 0.05 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: 343554.0 ave 343554 max 343554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343554 Ave neighs/atom = 85.888500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41700812031, Press = -0.114091321950311 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13840.388 -13840.388 -13999.703 -13999.703 308.20644 308.20644 47891.483 47891.483 2119.5963 2119.5963 53000 -13833.28 -13833.28 -13997.067 -13997.067 316.85678 316.85678 47998.015 47998.015 -450.67532 -450.67532 Loop time of 64.3669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.342 ns/day, 17.880 hours/ns, 15.536 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.144 | 64.144 | 64.144 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16429 | 0.16429 | 0.16429 | 0.0 | 0.26 Other | | 0.01955 | | | 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: 343804.0 ave 343804 max 343804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343804 Ave neighs/atom = 85.951000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41392490218, Press = 0.0862561499449831 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13833.28 -13833.28 -13997.067 -13997.067 316.85678 316.85678 47998.015 47998.015 -450.67532 -450.67532 54000 -13836.656 -13836.656 -13995.765 -13995.765 307.80754 307.80754 47996.127 47996.127 -451.64525 -451.64525 Loop time of 62.6021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.389 hours/ns, 15.974 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.38 | 62.38 | 62.38 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038349 | 0.038349 | 0.038349 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16441 | 0.16441 | 0.16441 | 0.0 | 0.26 Other | | 0.01958 | | | 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: 343536.0 ave 343536 max 343536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343536 Ave neighs/atom = 85.884000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.387040236537, Press = -0.780866682913158 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13836.656 -13836.656 -13995.765 -13995.765 307.80754 307.80754 47996.127 47996.127 -451.64525 -451.64525 55000 -13839.637 -13839.637 -14000.667 -14000.667 311.52424 311.52424 47935.451 47935.451 790.45028 790.45028 Loop time of 61.9783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.394 ns/day, 17.216 hours/ns, 16.135 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.716 | 61.716 | 61.716 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038622 | 0.038622 | 0.038622 | 0.0 | 0.06 Output | 6.56e-05 | 6.56e-05 | 6.56e-05 | 0.0 | 0.00 Modify | 0.1843 | 0.1843 | 0.1843 | 0.0 | 0.30 Other | | 0.0396 | | | 0.06 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: 343568.0 ave 343568 max 343568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343568 Ave neighs/atom = 85.892000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.36877023779, Press = -0.774374210921423 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13839.637 -13839.637 -14000.667 -14000.667 311.52424 311.52424 47935.451 47935.451 790.45028 790.45028 56000 -13833.415 -13833.415 -13997.491 -13997.491 317.41538 317.41538 47993.748 47993.748 -417.90566 -417.90566 Loop time of 64.594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.943 hours/ns, 15.481 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.351 | 64.351 | 64.351 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038609 | 0.038609 | 0.038609 | 0.0 | 0.06 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.18478 | 0.18478 | 0.18478 | 0.0 | 0.29 Other | | 0.01949 | | | 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: 343722.0 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.930500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.332512913042, Press = -0.200750670468346 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13833.415 -13833.415 -13997.491 -13997.491 317.41538 317.41538 47993.748 47993.748 -417.90566 -417.90566 57000 -13842.581 -13842.581 -13997.55 -13997.55 299.79617 299.79617 47966.635 47966.635 63.842708 63.842708 Loop time of 63.4853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.635 hours/ns, 15.752 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.218 | 63.218 | 63.218 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038612 | 0.038612 | 0.038612 | 0.0 | 0.06 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.20888 | 0.20888 | 0.20888 | 0.0 | 0.33 Other | | 0.01944 | | | 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: 343504.0 ave 343504 max 343504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343504 Ave neighs/atom = 85.876000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.309993090947, Press = -0.91744838810et run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13860.772 -13860.772 -14011.477 -14011.477 291.54795 291.54795 47960.871 47960.871 -1399.4794 -1399.4794 58000 -13855.556 -13855.556 -14007.816 -14007.816 294.55698 294.55698 47859.938 47859.938 2028.3695 2028.3695 Loop time of 64.509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.919 hours/ns, 15.502 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.239 | 64.239 | 64.239 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058769 | 0.058769 | 0.058769 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.19122 | 0.19122 | 0.19122 | 0.0 | 0.30 Other | | 0.01975 | | | 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: 343518.0 ave 343518 max 343518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343518 Ave neighs/atom = 85.879500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415034236223, Press = 0.813720403410689 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13855.556 -13855.556 -14007.816 -14007.816 294.55698 294.55698 47859.938 47859.938 2028.3695 2028.3695 59000 -13859.842 -13859.842 -14010.143 -14010.143 290.76698 290.76698 48010.601 48010.601 -2616.1374 -2616.1374 Loop time of 60.634 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.843 hours/ns, 16.492 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.409 | 60.409 | 60.409 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039574 | 0.039574 | 0.039574 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16598 | 0.16598 | 0.16598 | 0.0 | 0.27 Other | | 0.01968 | | | 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: 343720.0 ave 343720 max 343720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343720 Ave neighs/atom = 85.930000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.387228210252, Press = -0.481132793367235 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13859.842 -13859.842 -14010.143 -14010.143 290.76698 290.76698 48010.601 48010.601 -2616.1374 -2616.1374 60000 -13853.061 -13853.061 -14007.32 -14007.32 298.42401 298.42401 47890.203 47890.203 1262.8316 1262.8316 Loop time of 58.4565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.238 hours/ns, 17.107 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.235 | 58.235 | 58.235 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038699 | 0.038699 | 0.038699 | 0.0 | 0.07 Output | 6.47e-05 | 6.47e-05 | 6.47e-05 | 0.0 | 0.00 Modify | 0.16347 | 0.16347 | 0.16347 | 0.0 | 0.28 Other | | 0.01951 | | | 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: 343588.0 ave 343588 max 343588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343588 Ave neighs/atom = 85.897000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385664822269, Press = 0.501731011516864 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13853.061 -13853.061 -14007.32 -14007.32 298.42401 298.42401 47890.203 47890.203 1262.8316 1262.8316 61000 -13860.428 -13860.428 -14010.47 -14010.47 290.2674 290.2674 47929.262 47929.262 -443.02726 -443.02726 Loop time of 58.152 on 1 procs for 1000 steps with 4000 atoms Performance: 1.486 ns/day, 16.153 hours/ns, 17.196 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.928 | 57.928 | 57.928 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038996 | 0.038996 | 0.038996 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16572 | 0.16572 | 0.16572 | 0.0 | 0.28 Other | | 0.01969 | | | 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: 343710.0 ave 343710 max 343710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343710 Ave neighs/atom = 85.927500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403551827472, Press = 0.0124925722465354 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13860.428 -13860.428 -14010.47 -14010.47 290.2674 290.2674 47929.262 47929.262 -443.02726 -443.02726 62000 -13851.612 -13851.612 -14008.98 -14008.98 304.43938 304.43938 47938.163 47938.163 -243.69975 -243.69975 Loop time of 58.1781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.485 ns/day, 16.161 hours/ns, 17.189 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.938 | 57.938 | 57.938 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038946 | 0.038946 | 0.038946 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.18105 | 0.18105 | 0.18105 | 0.0 | 0.31 Other | | 0.01979 | | | 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: 343658.0 ave 343658 max 343658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343658 Ave neighs/atom = 85.914500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415605480059, Press = 0.228688613821371 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13851.612 -13851.612 -14008.98 -14008.98 304.43938 304.43938 47938.163 47938.163 -243.69975 -243.69975 63000 -13855.836 -13855.836 -14006.456 -14006.456 291.38355 291.38355 47938.809 47938.809 -55.600771 -55.600771 Loop time of 57.8882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.080 hours/ns, 17.275 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.663 | 57.663 | 57.663 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04203 | 0.04203 | 0.04203 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16323 | 0.16323 | 0.16323 | 0.0 | 0.28 Other | | 0.01986 | | | 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: 343692.0 ave 343692 max 343692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343692 Ave neighs/atom = 85.923000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.420791259429, Press = -0.128396199222208 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13855.836 -13855.836 -14006.456 -14006.456 291.38355 291.38355 47938.809 47938.809 -55.600771 -55.600771 64000 -13856.972 -13856.972 -14008.538 -14008.538 293.21445 293.21445 47901.338 47901.338 783.42091 783.42091 Loop time of 58.0054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.490 ns/day, 16.113 hours/ns, 17.240 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.774 | 57.774 | 57.774 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038674 | 0.038674 | 0.038674 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.17334 | 0.17334 | 0.17334 | 0.0 | 0.30 Other | | 0.01969 | | | 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: 343660.0 ave 343660 max 343660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343660 Ave neighs/atom = 85.915000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443743471698, Press = 0.599067158325877 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13856.972 -13856.972 -14008.538 -14008.538 293.21445 293.21445 47901.338 47901.338 783.42091 783.42091 65000 -13854.716 -13854.716 -14006.868 -14006.868 294.34816 294.34816 47961.897 47961.897 -823.48625 -823.48625 Loop time of 57.1248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.512 ns/day, 15.868 hours/ns, 17.506 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.895 | 56.895 | 56.895 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039301 | 0.039301 | 0.039301 | 0.0 | 0.07 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.17051 | 0.17051 | 0.17051 | 0.0 | 0.30 Other | | 0.01954 | | | 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: 343620.0 ave 343620 max 343620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343620 Ave neighs/atom = 85.905000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.428931308881, Press = -0.622616954097435 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13854.716 -13854.716 -14006.868 -14006.868 294.34816 294.34816 47961.897 47961.897 -823.48625 -823.48625 66000 -13859.427 -13859.427 -14009.76 -14009.76 290.82795 290.82795 47902.412 47902.412 411.24906 411.24906 Loop time of 59.2719 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.464 hours/ns, 16.871 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.049 | 59.049 | 59.049 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038892 | 0.038892 | 0.038892 | 0.0 | 0.07 Output | 5.42e-05 | 5.42e-05 | 5.42e-05 | 0.0 | 0.00 Modify | 0.1638 | 0.1638 | 0.1638 | 0.0 | 0.28 Other | | 0.01976 | | | 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: 343598.0 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.899500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.397280569791, Press = 1.12530983198477 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13859.427 -13859.427 -14009.76 -14009.76 290.82795 290.82795 47902.412 47902.412 411.24906 411.24906 67000 -13858.839 -13858.839 -14009.143 -14009.143 290.77338 290.77338 47928.073 47928.073 -226.88764 -226.88764 Loop time of 58.7249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.471 ns/day, 16.312 hours/ns, 17.029 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.482 | 58.482 | 58.482 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038613 | 0.038613 | 0.038613 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18397 | 0.18397 | 0.18397 | 0.0 | 0.31 Other | | 0.01975 | | | 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: 343584.0 ave 343584 max 343584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343584 Ave neighs/atom = 85.896000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381586728082, Press = -0.343852618863632 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13858.839 -13858.839 -14009.143 -14009.143 290.77338 290.77338 47928.073 47928.073 -226.88764 -226.88764 68000 -13853.288 -13853.288 -14007.222 -14007.222 297.79746 297.79746 47941.942 47941.942 -303.11466 -303.11466 Loop time of 59.0873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.462 ns/day, 16.413 hours/ns, 16.924 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.861 | 58.861 | 58.861 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038785 | 0.038785 | 0.038785 | 0.0 | 0.07 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.16709 | 0.16709 | 0.16709 | 0.0 | 0.28 Other | | 0.02089 | | | 0.04 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: 343726.0 ave 343726 max 343726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343726 Ave neighs/atom = 85.931500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355222805893, Press = 0.386053114528622 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13853.288 -13853.288 -14007.222 -14007.222 297.79746 297.79746 47941.942 47941.942 -303.11466 -303.11466 69000 -13856.874 -13856.874 -14008.149 -14008.149 292.65352 292.65352 47916.37 47916.37 272.13566 272.13566 Loop time of 57.5594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.501 ns/day, 15.989 hours/ns, 17.373 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.316 | 57.316 | 57.316 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039023 | 0.039023 | 0.039023 | 0.0 | 0.07 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.18434 | 0.18434 | 0.18434 | 0.0 | 0.32 Other | | 0.0198 | | | 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: 343504.0 ave 343504 max 343504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343504 Ave neighs/atom = 85.876000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.357487288229, Press = 0.215570961688192 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13856.874 -13856.874 -14008.149 -14008.149 292.65352 292.65352 47916.37 47916.37 272.13566 272.13566 70000 -13853.378 -13853.378 -14008.615 -14008.615 300.3154 300.3154 47943.85 47943.85 -497.97341 -497.97341 Loop time of 57.75 on 1 procs for 1000 steps with 4000 atoms Performance: 1.496 ns/day, 16.042 hours/ns, 17.316 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.503 | 57.503 | 57.503 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058867 | 0.058867 | 0.058867 | 0.0 | 0.10 Output | 4.82e-05 | 4.82e-05 | 4.82e-05 | 0.0 | 0.00 Modify | 0.16753 | 0.16753 | 0.16753 | 0.0 | 0.29 Other | | 0.02018 | | | 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: 343636.0 ave 343636 max 343636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343636 Ave neighs/atom = 85.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388538300611, Press = -0.273571559870099 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13853.378 -13853.378 -14008.615 -14008.615 300.3154 300.3154 47943.85 47943.85 -497.97341 -497.97341 71000 -13858.546 -13858.546 -14009.707 -14009.707 292.4307 292.4307 47913.272 47913.272 189.86719 189.86719 Loop time of 55.1891 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.330 hours/ns, 18.120 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.97 | 54.97 | 54.97 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038103 | 0.038103 | 0.038103 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 0.29 Other | | 0.01934 | | | 0.04 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: 343564.0 ave 343564 max 343564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343564 Ave neighs/atom = 85.891000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.401710885996, Press = 0.704751525941963 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13858.546 -13858.546 -14009.707 -14009.707 292.4307 292.4307 47913.272 47913.272 189.86719 189.86719 72000 -13857.477 -13857.477 -14009.977 -14009.977 295.02058 295.02058 47926.05 47926.05 -115.47069 -115.47069 Loop time of 54.9209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.256 hours/ns, 18.208 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.701 | 54.701 | 54.701 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038203 | 0.038203 | 0.038203 | 0.0 | 0.07 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16166 | 0.16166 | 0.16166 | 0.0 | 0.29 Other | | 0.01968 | | | 0.04 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: 343640.0 ave 343640 max 343640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343640 Ave neighs/atom = 85.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406446282336, Press = -0.551067514249722 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13857.477 -13857.477 -14009.977 -14009.977 295.02058 295.02058 47926.05 47926.05 -115.47069 -115.47069 73000 -13854.742 -13854.742 -14007.874 -14007.874 296.24344 296.24344 47921.692 47921.692 121.9996 121.9996 Loop time of 55.2086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.336 hours/ns, 18.113 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 | 54.988 | 54.988 | 54.988 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038191 | 0.038191 | 0.038191 | 0.0 | 0.07 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.29 Other | | 0.01957 | | | 0.04 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: 343636.0 ave 343636 max 343636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343636 Ave neighs/atom = 85.909000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.392117297357, Press = 0.577652081882587 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13854.742 -13854.742 -14007.874 -14007.874 296.24344 296.24344 47921.692 47921.692 121.9996 121.9996 74000 -13859.007 -13859.007 -14009.974 -14009.974 292.05529 292.05529 47922.052 47922.052 -93.637221 -93.637221 Loop time of 55.383 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.384 hours/ns, 18.056 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 | 55.157 | 55.157 | 55.157 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038747 | 0.038747 | 0.038747 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16746 | 0.16746 | 0.16746 | 0.0 | 0.30 Other | | 0.01966 | | | 0.04 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: 343602.0 ave 343602 max 343602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343602 Ave neighs/atom = 85.900500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.391122170187, Press = -0.729931326126018 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13859.007 -13859.007 -14009.974 -14009.974 292.05529 292.05529 47922.052 47922.052 -93.637221 -93.637221 75000 -13854.235 -13854.235 -14007.25 -14007.25 296.01894 296.01894 47929.208 47929.208 72.78875 72.78875 Loop time of 55.1035 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.307 hours/ns, 18.148 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 | 54.883 | 54.883 | 54.883 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03846 | 0.03846 | 0.03846 | 0.0 | 0.07 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16225 | 0.16225 | 0.16225 | 0.0 | 0.29 Other | | 0.01956 | | | 0.04 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: 343580.0 ave 343580 max 343580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343580 Ave neighs/atom = 85.895000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.411233683532, Press = 1.02783595770934 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13854.235 -13854.235 -14007.25 -14007.25 296.01894 296.01894 47929.208 47929.208 72.78875 72.78875 76000 -13858.924 -13858.924 -14009.936 -14009.936 292.14389 292.14389 47927.734 47927.734 -286.06778 -286.06778 Loop time of 55.451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.403 hours/ns, 18.034 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.23 | 55.23 | 55.23 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038338 | 0.038338 | 0.038338 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16322 | 0.16322 | 0.16322 | 0.0 | 0.29 Other | | 0.01958 | | | 0.04 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: 343568.0 ave 343568 max 343568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343568 Ave neighs/atom = 85.892000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.417758679886, Press = -0.605955778375192 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13858.924 -13858.924 -14009.936 -14009.936 292.14389 292.14389 47927.734 47927.734 -286.06778 -286.06778 77000 -13852.393 -13852.393 -14006.75 -14006.75 298.61444 298.61444 47938.299 47938.299 -220.53685 -220.53685 Loop time of 55.038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.570 ns/day, 15.288 hours/ns, 18.169 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.819 | 54.819 | 54.819 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038073 | 0.038073 | 0.038073 | 0.0 | 0.07 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1615 | 0.1615 | 0.1615 | 0.0 | 0.29 Other | | 0.0195 | | | 0.04 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: 343658.0 ave 343658 max 343658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343658 Ave neighs/atom = 85.914500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43726081745, Press = 0.467573719391102 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13852.393 -13852.393 -14006.75 -14006.75 298.61444 298.61444 47938.299 47938.299 -220.53685 -220.53685 78000 -13859.292 -13859.292 -14011.49 -14011.49 294.43776 294.43776 47909.625 47909.625 71.124527 71.124527 Loop time of 55.0774 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.299 hours/ns, 18.156 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 | 54.858 | 54.858 | 54.858 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038359 | 0.038359 | 0.038359 | 0.0 | 0.07 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.29 Other | | 0.01944 | | | 0.04 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: 343616.0 ave 343616 max 343616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343616 Ave neighs/atom = 85.904000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.443009422637, Press = -0.209838700554563 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13859.292 -13859.292 -14011.49 -14011.49 294.43776 294.43776 47909.625 47909.625 71.124527 71.124527 79000 -13853.379 -13853.379 -14007.344 -14007.344 297.85583 297.85583 47947.594 47947.594 -509.07463 -509.07463 Loop time of 54.9799 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.272 hours/ns, 18.188 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 | 54.76 | 54.76 | 54.76 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038419 | 0.038419 | 0.038419 | 0.0 | 0.07 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16156 | 0.16156 | 0.16156 | 0.0 | 0.29 Other | | 0.01944 | | | 0.04 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: 343648.0 ave 343648 max 343648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343648 Ave neighs/atom = 85.912000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446639449627, Press = 0.420790215021687 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13853.379 -13853.379 -14007.344 -14007.344 297.85583 297.85583 47947.594 47947.594 -509.07463 -509.07463 80000 -13859.916 -13859.916 -14007.371 -14007.371 285.26059 285.26059 47886.083 47886.083 1082.6033 1082.6033 Loop time of 55.1952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.332 hours/ns, 18.118 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.976 | 54.976 | 54.976 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038131 | 0.038131 | 0.038131 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.29 Other | | 0.0196 | | | 0.04 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: 343634.0 ave 343634 max 343634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343634 Ave neighs/atom = 85.908500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445081856607, Press = -0.148605576146116 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13859.916 -13859.916 -14007.371 -14007.371 285.26059 285.26059 47886.083 47886.083 1082.6033 1082.6033 81000 -13855.981 -13855.981 -14005.496 -14005.496 289.24658 289.24658 47974.984 47974.984 -1099.8587 -1099.8587 Loop time of 55.0806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.569 ns/day, 15.300 hours/ns, 18.155 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 | 54.861 | 54.861 | 54.861 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038036 | 0.038036 | 0.038036 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.29 Other | | 0.01931 | | | 0.04 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: 343742.0 ave 343742 max 343742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343742 Ave neighs/atom = 85.935500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.445091088351, Press = 0.440201451996368 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13855.981 -13855.981 -14005.496 -14005.496 289.24658 289.24658 47974.984 47974.984 -1099.8587 -1099.8587 82000 -13861.234 -13861.234 -14010 -14010 287.79833 287.79833 47841.518 47841.518 2185.0358 2185.0358 Loop time of 54.8842 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.246 hours/ns, 18.220 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 | 54.664 | 54.664 | 54.664 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038302 | 0.038302 | 0.038302 | 0.0 | 0.07 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.16208 | 0.16208 | 0.16208 | 0.0 | 0.30 Other | | 0.01968 | | | 0.04 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: 343606.0 ave 343606 max 343606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343606 Ave neighs/atom = 85.901500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42430893223, Press = -0.333231776593962 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13861.234 -13861.234 -14010 -14010 287.79833 287.79833 47841.518 47841.518 2185.0358 2185.0358 83000 -13858.503 -13858.503 -14009.759 -14009.759 292.61459 292.61459 47972.267 47972.267 -1414.4049 -1414.4049 Loop time of 55.4549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.404 hours/ns, 18.033 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.234 | 55.234 | 55.234 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038343 | 0.038343 | 0.038343 | 0.0 | 0.07 Output | 7.24e-05 | 7.24e-05 | 7.24e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.29 Other | | 0.01944 | | | 0.04 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: 343736.0 ave 343736 max 343736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343736 Ave neighs/atom = 85.934000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.413780678192, Press = 0.577644734325602 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13858.503 -13858.503 -14009.759 -14009.759 292.61459 292.61459 47972.267 47972.267 -1414.4049 -1414.4049 84000 -13857.266 -13857.266 -14008.671 -14008.671 292.90329 292.90329 47908.234 47908.234 461.43015 461.43015 Loop time of 55.2304 on 1 procs for 1000 steps with 4000 atoms Performance: 1.564 ns/day, 15.342 hours/ns, 18.106 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 | 55.011 | 55.011 | 55.011 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038229 | 0.038229 | 0.038229 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.29 Other | | 0.01943 | | | 0.04 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: 343598.0 ave 343598 max 343598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343598 Ave neighs/atom = 85.899500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.418200950407, Press = 0.00307512362433463 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13857.266 -13857.266 -14008.671 -14008.671 292.90329 292.90329 47908.234 47908.234 461.43015 461.43015 85000 -13855.615 -13855.615 -14009.72 -14009.72 298.12604 298.12604 47927.301 47927.301 -186.31502 -186.31502 Loop time of 54.8392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.576 ns/day, 15.233 hours/ns, 18.235 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.62 | 54.62 | 54.62 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037937 | 0.037937 | 0.037937 | 0.0 | 0.07 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16172 | 0.16172 | 0.16172 | 0.0 | 0.29 Other | | 0.01947 | | | 0.04 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: 343722.0 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.930500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42060078809, Press = -0.102410235305444 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13855.615 -13855.615 -14009.72 -14009.72 298.12604 298.12604 47927.301 47927.301 -186.31502 -186.31502 86000 -13858.117 -13858.117 -14008.588 -14008.588 291.09748 291.09748 47933.608 47933.608 -296.59098 -296.59098 Loop time of 55.4165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.559 ns/day, 15.393 hours/ns, 18.045 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.196 | 55.196 | 55.196 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0384 | 0.0384 | 0.0384 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16213 | 0.16213 | 0.16213 | 0.0 | 0.29 Other | | 0.01947 | | | 0.04 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: 343590.0 ave 343590 max 343590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343590 Ave neighs/atom = 85.897500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442809658017, Press = 0.343034926443135 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13858.117 -13858.117 -14008.588 -14008.588 291.09748 291.09748 47933.608 47933.608 -296.59098 -296.59098 87000 -13855.039 -13855.039 -14007.618 -14007.618 295.17404 295.17404 47898.146 47898.146 871.19486 871.19486 Loop time of 54.9757 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.271 hours/ns, 18.190 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.756 | 54.756 | 54.756 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038212 | 0.038212 | 0.038212 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.29 Other | | 0.01925 | | | 0.04 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: 343780.0 ave 343780 max 343780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343780 Ave neighs/atom = 85.945000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.446753325307, Press = -0.050130903682376 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13855.039 -13855.039 -14007.618 -14007.618 295.17404 295.17404 47898.146 47898.146 871.19486 871.19486 88000 -13859.933 -13859.933 -14007.347 -14007.347 285.18343 285.18343 47958.798 47958.798 -962.51569 -962.51569 Loop time of 54.5827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.583 ns/day, 15.162 hours/ns, 18.321 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.365 | 54.365 | 54.365 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037814 | 0.037814 | 0.037814 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.29 Other | | 0.01936 | | | 0.04 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: 343676.0 ave 343676 max 343676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343676 Ave neighs/atom = 85.919000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.439576580294, Press = 0.207795338464077 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13859.933 -13859.933 -14007.347 -14007.347 285.18343 285.18343 47958.798 47958.798 -962.51569 -962.51569 89000 -13856.052 -13856.052 -14010.221 -14010.221 298.251 298.251 47885.11 47885.11 998.38987 998.38987 Loop time of 54.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.267 hours/ns, 18.194 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 | 54.743 | 54.743 | 54.743 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037997 | 0.037997 | 0.037997 | 0.0 | 0.07 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.1619 | 0.1619 | 0.1619 | 0.0 | 0.29 Other | | 0.0194 | | | 0.04 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: 343550.0 ave 343550 max 343550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343550 Ave neighs/atom = 85.887500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.415994082868, Press = -0.101297852842917 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13856.052 -13856.052 -14010.221 -14010.221 298.251 298.251 47885.11 47885.11 998.38987 998.38987 90000 -13860.055 -13860.055 -14010.478 -14010.478 291.00249 291.00249 47986.323 47986.323 -1983.9352 -1983.9352 Loop time of 55.3039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.562 ns/day, 15.362 hours/ns, 18.082 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 | 55.083 | 55.083 | 55.083 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038403 | 0.038403 | 0.038403 | 0.0 | 0.07 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16263 | 0.16263 | 0.16263 | 0.0 | 0.29 Other | | 0.01948 | | | 0.04 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: 343716.0 ave 343716 max 343716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343716 Ave neighs/atom = 85.929000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.407263988504, Press = 0.0627364457102005 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13860.055 -13860.055 -14010.478 -14010.478 291.00249 291.00249 47986.323 47986.323 -1983.9352 -1983.9352 91000 -13856.007 -13856.007 -14007.794 -14007.794 293.6433 293.6433 47873.606 47873.606 1550.4726 1550.4726 Loop time of 54.9865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.274 hours/ns, 18.186 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.765 | 54.765 | 54.765 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038294 | 0.038294 | 0.038294 | 0.0 | 0.07 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.30 Other | | 0.02085 | | | 0.04 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: 343538.0 ave 343538 max 343538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343538 Ave neighs/atom = 85.884500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.39525923781, Press = -0.0476822020053342 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13856.007 -13856.007 -14007.794 -14007.794 293.6433 293.6433 47873.606 47873.606 1550.4726 1550.4726 92000 -13861.626 -13861.626 -14010.732 -14010.732 288.45642 288.45642 47934.161 47934.161 -545.04883 -545.04883 Loop time of 55.2238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.565 ns/day, 15.340 hours/ns, 18.108 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 | 55.004 | 55.004 | 55.004 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037978 | 0.037978 | 0.037978 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16192 | 0.16192 | 0.16192 | 0.0 | 0.29 Other | | 0.01944 | | | 0.04 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: 343834.0 ave 343834 max 343834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343834 Ave neighs/atom = 85.958500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.375051995441, Press = 0.255884005775219 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13861.626 -13861.626 -14010.732 -14010.732 288.45642 288.45642 47934.161 47934.161 -545.04883 -545.04883 93000 -13857.793 -13857.793 -14010.407 -14010.407 295.2433 295.2433 47892.438 47892.438 741.27588 741.27588 Loop time of 52.8851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.634 ns/day, 14.690 hours/ns, 18.909 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 | 52.67 | 52.67 | 52.67 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037189 | 0.037189 | 0.037189 | 0.0 | 0.07 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.15861 | 0.15861 | 0.15861 | 0.0 | 0.30 Other | | 0.01897 | | | 0.04 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: 343656.0 ave 343656 max 343656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343656 Ave neighs/atom = 85.914000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383016483981, Press = 0.0894849235503436 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13857.793 -13857.793 -14010.407 -14010.407 295.2433 295.2433 47892.438 47892.438 741.27588 741.27588 94000 -13855.68 -13855.68 -14007.357 -14007.357 293.42967 293.42967 47963.32 47963.32 -998.21078 -998.21078 Loop time of 52.5526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.598 hours/ns, 19.029 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 | 52.339 | 52.339 | 52.339 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037041 | 0.037041 | 0.037041 | 0.0 | 0.07 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.15788 | 0.15788 | 0.15788 | 0.0 | 0.30 Other | | 0.01898 | | | 0.04 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: 343682.0 ave 343682 max 343682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343682 Ave neighs/atom = 85.920500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.3890734765, Press = 0.124709874868114 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13855.68 -13855.68 -14007.357 -14007.357 293.42967 293.42967 47963.32 47963.32 -998.21078 -998.21078 95000 -13858.575 -13858.575 -14009.014 -14009.014 291.03477 291.03477 47876.598 47876.598 1314.4854 1314.4854 Loop time of 52.9306 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.703 hours/ns, 18.893 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.715 | 52.715 | 52.715 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03714 | 0.03714 | 0.03714 | 0.0 | 0.07 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.15947 | 0.15947 | 0.15947 | 0.0 | 0.30 Other | | 0.01908 | | | 0.04 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: 343548.0 ave 343548 max 343548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343548 Ave neighs/atom = 85.887000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.383960340141, Press = -0.0420288741009111 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13858.575 -13858.575 -14009.014 -14009.014 291.03477 291.03477 47876.598 47876.598 1314.4854 1314.4854 96000 -13856.863 -13856.863 -14007.038 -14007.038 290.52425 290.52425 48034.355 48034.355 -3019.5618 -3019.5618 Loop time of 53.245 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.790 hours/ns, 18.781 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 | 53.031 | 53.031 | 53.031 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037024 | 0.037024 | 0.037024 | 0.0 | 0.07 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.1581 | 0.1581 | 0.1581 | 0.0 | 0.30 Other | | 0.01908 | | | 0.04 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: 343708.0 ave 343708 max 343708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343708 Ave neighs/atom = 85.927000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381421197625, Press = 0.269781246561574 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13856.863 -13856.863 -14007.038 -14007.038 290.52425 290.52425 48034.355 48034.355 -3019.5618 -3019.5618 97000 -13857.364 -13857.364 -14009.04 -14009.04 293.42735 293.42735 47847.35 47847.35 2274.3025 2274.3025 Loop time of 51.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.666 ns/day, 14.407 hours/ns, 19.281 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 | 51.651 | 51.651 | 51.651 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036452 | 0.036452 | 0.036452 | 0.0 | 0.07 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.15589 | 0.15589 | 0.15589 | 0.0 | 0.30 Other | | 0.02091 | | | 0.04 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: 343478.0 ave 343478 max 343478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343478 Ave neighs/atom = 85.869500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373130016332, Press = -0.0687698665271185 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13857.364 -13857.364 -14009.04 -14009.04 293.42735 293.42735 47847.35 47847.35 2274.3025 2274.3025 98000 -13855.984 -13855.984 -14008.216 -14008.216 294.50358 294.50358 47966.385 47966.385 -1068.3144 -1068.3144 Loop time of 52.3453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.540 hours/ns, 19.104 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 | 52.132 | 52.132 | 52.132 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036618 | 0.036618 | 0.036618 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15743 | 0.15743 | 0.15743 | 0.0 | 0.30 Other | | 0.01874 | | | 0.04 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: 343786.0 ave 343786 max 343786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343786 Ave neighs/atom = 85.946500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382004998824, Press = 0.101846299014361 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13855.984 -13855.984 -14008.216 -14008.216 294.50358 294.50358 47966.385 47966.385 -1068.3144 -1068.3144 99000 -13858.3 -13858.3 -14008.055 -14008.055 289.71054 289.71054 47885.8 47885.8 1123.9193 1123.9193 Loop time of 52.9024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.633 ns/day, 14.695 hours/ns, 18.903 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 | 52.688 | 52.688 | 52.688 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036941 | 0.036941 | 0.036941 | 0.0 | 0.07 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.15811 | 0.15811 | 0.15811 | 0.0 | 0.30 Other | | 0.01886 | | | 0.04 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: 343552.0 ave 343552 max 343552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343552 Ave neighs/atom = 85.888000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388581086591, Press = -0.0639781146054499 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13858.3 -13858.3 -14008.055 -14008.055 289.71054 289.71054 47885.8 47885.8 1123.9193 1123.9193 100000 -13859.179 -13859.179 -14010.14 -14010.14 292.04411 292.04411 47946.308 47946.308 -864.73025 -864.73025 Loop time of 53.1065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.627 ns/day, 14.752 hours/ns, 18.830 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 | 52.892 | 52.892 | 52.892 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036891 | 0.036891 | 0.036891 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.30 Other | | 0.01885 | | | 0.04 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: 343844.0 ave 343844 max 343844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343844 Ave neighs/atom = 85.961000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398120819937, Press = 0.504548271887054 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13859.179 -13859.179 -14010.14 -14010.14 292.04411 292.04411 47946.308 47946.308 -864.73025 -864.73025 101000 -13855.608 -13855.608 -14007.615 -14007.615 294.06735 294.06735 47870.599 47870.599 1616.8969 1616.8969 Loop time of 52.648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.641 ns/day, 14.624 hours/ns, 18.994 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 | 52.433 | 52.433 | 52.433 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037029 | 0.037029 | 0.037029 | 0.0 | 0.07 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15932 | 0.15932 | 0.15932 | 0.0 | 0.30 Other | | 0.01881 | | | 0.04 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: 343642.0 ave 343642 max 343642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343642 Ave neighs/atom = 85.910500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395409461752, Press = -0.597562233903593 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13855.608 -13855.608 -14007.615 -14007.615 294.06735 294.06735 47870.599 47870.599 1616.8969 1616.8969 102000 -13854.633 -13854.633 -14006.216 -14006.216 293.24709 293.24709 47973.65 47973.65 -1198.2021 -1198.2021 Loop time of 52.7071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.641 hours/ns, 18.973 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 | 52.492 | 52.492 | 52.492 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037081 | 0.037081 | 0.037081 | 0.0 | 0.07 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.15934 | 0.15934 | 0.15934 | 0.0 | 0.30 Other | | 0.01878 | | | 0.04 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: 343734.0 ave 343734 max 343734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343734 Ave neighs/atom = 85.933500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379466097096, Press = 0.431278829495287 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13854.633 -13854.633 -14006.216 -14006.216 293.24709 293.24709 47973.65 47973.65 -1198.2021 -1198.2021 103000 -13858.062 -13858.062 -14008.589 -14008.589 291.20514 291.20514 47894.209 47894.209 904.76752 904.76752 Loop time of 52.9846 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.718 hours/ns, 18.873 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 | 52.77 | 52.77 | 52.77 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037161 | 0.037161 | 0.037161 | 0.0 | 0.07 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15845 | 0.15845 | 0.15845 | 0.0 | 0.30 Other | | 0.01886 | | | 0.04 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: 343576.0 ave 343576 max 343576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343576 Ave neighs/atom = 85.894000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381046319594, Press = -0.164258983777275 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13858.062 -13858.062 -14008.589 -14008.589 291.20514 291.20514 47894.209 47894.209 904.76752 904.76752 104000 -13858.737 -13858.737 -14010.123 -14010.123 292.86656 292.86656 47941.606 47941.606 -679.38037 -679.38037 Loop time of 52.6853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.635 hours/ns, 18.981 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.472 | 52.472 | 52.472 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036909 | 0.036909 | 0.036909 | 0.0 | 0.07 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.15774 | 0.15774 | 0.15774 | 0.0 | 0.30 Other | | 0.01888 | | | 0.04 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: 343652.0 ave 343652 max 343652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343652 Ave neighs/atom = 85.913000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382544259073, Press = 0.31269377207413 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13858.737 -13858.737 -14010.123 -14010.123 292.86656 292.86656 47941.606 47941.606 -679.38037 -679.38037 105000 -13854.707 -13854.707 -14007.895 -14007.895 296.35428 296.35428 47916.006 47916.006 288.16441 288.16441 Loop time of 52.3486 on 1 procs for 1000 steps with 4000 atoms Performance: 1.650 ns/day, 14.541 hours/ns, 19.103 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 | 52.136 | 52.136 | 52.136 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03678 | 0.03678 | 0.03678 | 0.0 | 0.07 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.15721 | 0.15721 | 0.15721 | 0.0 | 0.30 Other | | 0.01894 | | | 0.04 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: 343622.0 ave 343622 max 343622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343622 Ave neighs/atom = 85.905500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.369742905444, Press = -0.00694615560161281 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13854.707 -13854.707 -14007.895 -14007.895 296.35428 296.35428 47916.006 47916.006 288.16441 288.16441 106000 -13854.737 -13854.737 -14007.304 -14007.304 295.15089 295.15089 47954.361 47954.361 -671.11554 -671.11554 Loop time of 53.4124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.618 ns/day, 14.837 hours/ns, 18.722 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.196 | 53.196 | 53.196 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03745 | 0.03745 | 0.03745 | 0.0 | 0.07 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.15991 | 0.15991 | 0.15991 | 0.0 | 0.30 Other | | 0.01917 | | | 0.04 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: 343610.0 ave 343610 max 343610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343610 Ave neighs/atom = 85.902500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.377682408305, Press = 0.225562244876835 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13854.737 -13854.737 -14007.304 -14007.304 295.15089 295.15089 47954.361 47954.361 -671.11554 -671.11554 107000 -13859.282 -13859.282 -14008.82 -14008.82 289.29023 289.29023 47869.772 47869.772 1351.3835 1351.3835 Loop time of 51.9237 on 1 procs for 1000 steps with 4000 atoms Performance: 1.664 ns/day, 14.423 hours/ns, 19.259 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.71 | 51.71 | 51.71 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036894 | 0.036894 | 0.036894 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.15711 | 0.15711 | 0.15711 | 0.0 | 0.30 Other | | 0.01929 | | | 0.04 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: 343604.0 ave 343604 max 343604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343604 Ave neighs/atom = 85.901000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.388454829883, Press = -0.0570976633569107 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13859.282 -13859.282 -14008.82 -14008.82 289.29023 289.29023 47869.772 47869.772 1351.3835 1351.3835 108000 -13852.521 -13852.521 -14007.569 -14007.569 299.95212 299.95212 47980.959 47980.959 -1477.356 -1477.356 Loop time of 53.6878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.609 ns/day, 14.913 hours/ns, 18.626 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.471 | 53.471 | 53.471 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15981 | 0.15981 | 0.15981 | 0.0 | 0.30 Other | | 0.01909 | | | 0.04 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: 343812.0 ave 343812 max 343812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343812 Ave neighs/atom = 85.953000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403677558239, Press = 0.309025275386257 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13852.521 -13852.521 -14007.569 -14007.569 299.95212 299.95212 47980.959 47980.959 -1477.356 -1477.356 109000 -13856.972 -13856.972 -14009.623 -14009.623 295.31371 295.31371 47870.719 47870.719 1458.3714 1458.3714 Loop time of 53.6375 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.899 hours/ns, 18.644 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.422 | 53.422 | 53.422 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03721 | 0.03721 | 0.03721 | 0.0 | 0.07 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.15954 | 0.15954 | 0.15954 | 0.0 | 0.30 Other | | 0.01902 | | | 0.04 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: 343466.0 ave 343466 max 343466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343466 Ave neighs/atom = 85.866500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.410033720033, Press = -0.182838012032413 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13856.972 -13856.972 -14009.623 -14009.623 295.31371 295.31371 47870.719 47870.719 1458.3714 1458.3714 110000 -13858.59 -13858.59 -14008.573 -14008.573 290.15204 290.15204 47963.388 47963.388 -1177.0013 -1177.0013 Loop time of 52.9158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.633 ns/day, 14.699 hours/ns, 18.898 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 | 52.701 | 52.701 | 52.701 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037044 | 0.037044 | 0.037044 | 0.0 | 0.07 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.15894 | 0.15894 | 0.15894 | 0.0 | 0.30 Other | | 0.01921 | | | 0.04 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: 343748.0 ave 343748 max 343748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343748 Ave neighs/atom = 85.937000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425263762658, Press = 0.287535238119922 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13858.59 -13858.59 -14008.573 -14008.573 290.15204 290.15204 47963.388 47963.388 -1177.0013 -1177.0013 111000 -13855.1 -13855.1 -14007.547 -14007.547 294.91927 294.91927 47907.128 47907.128 557.27711 557.27711 Loop time of 52.2234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.506 hours/ns, 19.149 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.01 | 52.01 | 52.01 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036795 | 0.036795 | 0.036795 | 0.0 | 0.07 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.15775 | 0.15775 | 0.15775 | 0.0 | 0.30 Other | | 0.01881 | | | 0.04 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: 343622.0 ave 343622 max 343622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343622 Ave neighs/atom = 85.905500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.423437994073, Press = -0.0379944532508913 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13855.1 -13855.1 -14007.547 -14007.547 294.91927 294.91927 47907.128 47907.128 557.27711 557.27711 112000 -13858.679 -13858.679 -14008.527 -14008.527 289.89017 289.89017 47922.32 47922.32 19.300747 19.300747 Loop time of 52.8421 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.678 hours/ns, 18.924 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 | 52.628 | 52.628 | 52.628 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037106 | 0.037106 | 0.037106 | 0.0 | 0.07 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.30 Other | | 0.01891 | | | 0.04 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: 343764.0 ave 343764 max 343764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343764 Ave neighs/atom = 85.941000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.421755337548, Press = 0.0997894721889305 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13858.679 -13858.679 -14008.527 -14008.527 289.89017 289.89017 47922.32 47922.32 19.300747 19.300747 113000 -13855.652 -13855.652 -14010.319 -14010.319 299.21319 299.21319 47904.418 47904.418 373.51217 373.51217 Loop time of 52.9473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.708 hours/ns, 18.887 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.733 | 52.733 | 52.733 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037036 | 0.037036 | 0.037036 | 0.0 | 0.07 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.30 Other | | 0.01903 | | | 0.04 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: 343652.0 ave 343652 max 343652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343652 Ave neighs/atom = 85.913000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.416674188234, Press = 0.087783628670842 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13855.652 -13855.652 -14010.319 -14010.319 299.21319 299.21319 47904.418 47904.418 373.51217 373.51217 114000 -13852.52 -13852.52 -14006.241 -14006.241 297.38496 297.38496 47998.904 47998.904 -1758.3251 -1758.3251 Loop time of 52.615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.615 hours/ns, 19.006 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 | 52.401 | 52.401 | 52.401 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037202 | 0.037202 | 0.037202 | 0.0 | 0.07 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.15773 | 0.15773 | 0.15773 | 0.0 | 0.30 Other | | 0.01888 | | | 0.04 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: 343676.0 ave 343676 max 343676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343676 Ave neighs/atom = 85.919000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.426288526911, Press = -0.0819332266014903 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13852.52 -13852.52 -14006.241 -14006.241 297.38496 297.38496 47998.904 47998.904 -1758.3251 -1758.3251 115000 -13855.551 -13855.551 -14008.248 -14008.248 295.40409 295.40409 47853.559 47853.559 2101.692 2101.692 Loop time of 52.6111 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.614 hours/ns, 19.007 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.398 | 52.398 | 52.398 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036792 | 0.036792 | 0.036792 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15734 | 0.15734 | 0.15734 | 0.0 | 0.30 Other | | 0.01922 | | | 0.04 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: 343546.0 ave 343546 max 343546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343546 Ave neighs/atom = 85.886500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.42995210797, Press = 0.267023901268672 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13855.551 -13855.551 -14008.248 -14008.248 295.40409 295.40409 47853.559 47853.559 2101.692 2101.692 116000 -13858.625 -13858.625 -14008.156 -14008.156 289.27831 289.27831 47970.803 47970.803 -1389.1128 -1389.1128 Loop time of 52.3062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.652 ns/day, 14.529 hours/ns, 19.118 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 | 52.094 | 52.094 | 52.094 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036796 | 0.036796 | 0.036796 | 0.0 | 0.07 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.15682 | 0.15682 | 0.15682 | 0.0 | 0.30 Other | | 0.0187 | | | 0.04 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: 343770.0 ave 343770 max 343770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343770 Ave neighs/atom = 85.942500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432743308434, Press = -0.140558588890985 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13858.625 -13858.625 -14008.156 -14008.156 289.27831 289.27831 47970.803 47970.803 -1389.1128 -1389.1128 117000 -13849.391 -13849.391 -14004.624 -14004.624 300.30883 300.30883 47911.028 47911.028 871.30376 871.30376 Loop time of 52.1453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.657 ns/day, 14.485 hours/ns, 19.177 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 | 51.933 | 51.933 | 51.933 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036697 | 0.036697 | 0.036697 | 0.0 | 0.07 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.30 Other | | 0.01872 | | | 0.04 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: 343616.0 ave 343616 max 343616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343616 Ave neighs/atom = 85.904000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.440533000331, Press = 0.115502844758625 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13849.391 -13849.391 -14004.624 -14004.624 300.30883 300.30883 47911.028 47911.028 871.30376 871.30376 118000 -13858.075 -13858.075 -14007.967 -14007.967 289.97507 289.97507 47931.886 47931.886 -185.7078 -185.7078 Loop time of 52.6993 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.639 hours/ns, 18.976 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.486 | 52.486 | 52.486 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036756 | 0.036756 | 0.036756 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15743 | 0.15743 | 0.15743 | 0.0 | 0.30 Other | | 0.01881 | | | 0.04 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: 343754.0 ave 343754 max 343754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343754 Ave neighs/atom = 85.938500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.441369556613, Press = 0.00600059822933998 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13858.075 -13858.075 -14007.967 -14007.967 289.97507 289.97507 47931.886 47931.886 -185.7078 -185.7078 119000 -13858.788 -13858.788 -14010.916 -14010.916 294.30188 294.30188 47911.87 47911.87 112.55647 112.55647 Loop time of 52.4549 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.571 hours/ns, 19.064 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.242 | 52.242 | 52.242 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036955 | 0.036955 | 0.036955 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.15733 | 0.15733 | 0.15733 | 0.0 | 0.30 Other | | 0.0189 | | | 0.04 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: 343622.0 ave 343622 max 343622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343622 Ave neighs/atom = 85.905500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435719950984, Press = 0.126925948405241 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13858.788 -13858.788 -14010.916 -14010.916 294.30188 294.30188 47911.87 47911.87 112.55647 112.55647 120000 -13856.543 -13856.543 -14008.257 -14008.257 293.50038 293.50038 47923.138 47923.138 98.282138 98.282138 Loop time of 51.9061 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.418 hours/ns, 19.266 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.693 | 51.693 | 51.693 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036942 | 0.036942 | 0.036942 | 0.0 | 0.07 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15758 | 0.15758 | 0.15758 | 0.0 | 0.30 Other | | 0.01862 | | | 0.04 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: 343772.0 ave 343772 max 343772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343772 Ave neighs/atom = 85.943000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.44574204584, Press = -0.014589696268497 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13856.543 -13856.543 -14008.257 -14008.257 293.50038 293.50038 47923.138 47923.138 98.282138 98.282138 121000 -13862.077 -13862.077 -14009.763 -14009.763 285.70939 285.70939 47923.817 47923.817 -173.34486 -173.34486 Loop time of 52.4831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.646 ns/day, 14.579 hours/ns, 19.054 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.27 | 52.27 | 52.27 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03694 | 0.03694 | 0.03694 | 0.0 | 0.07 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.15758 | 0.15758 | 0.15758 | 0.0 | 0.30 Other | | 0.01879 | | | 0.04 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: 343668.0 ave 343668 max 343668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343668 Ave neighs/atom = 85.917000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450064764431, Press = 0.170283634814687 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13862.077 -13862.077 -14009.763 -14009.763 285.70939 285.70939 47923.817 47923.817 -173.34486 -173.34486 122000 -13855.892 -13855.892 -14007.868 -14007.868 294.00616 294.00616 47910.43 47910.43 415.40272 415.40272 Loop time of 52.4475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.647 ns/day, 14.569 hours/ns, 19.067 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 | 52.234 | 52.234 | 52.234 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037076 | 0.037076 | 0.037076 | 0.0 | 0.07 Output | 6.59e-05 | 6.59e-05 | 6.59e-05 | 0.0 | 0.00 Modify | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.30 Other | | 0.01878 | | | 0.04 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: 343740.0 ave 343740 max 343740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343740 Ave neighs/atom = 85.935000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433890710689, Press = -0.318031192751589 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13855.892 -13855.892 -14007.868 -14007.868 294.00616 294.00616 47910.43 47910.43 415.40272 415.40272 123000 -13864.117 -13864.117 -14011.485 -14011.485 285.09326 285.09326 47912.191 47912.191 -164.57144 -164.57144 Loop time of 52.5452 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.596 hours/ns, 19.031 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.332 | 52.332 | 52.332 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03702 | 0.03702 | 0.03702 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.15762 | 0.15762 | 0.15762 | 0.0 | 0.30 Other | | 0.01878 | | | 0.04 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: 343728.0 ave 343728 max 343728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343728 Ave neighs/atom = 85.932000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425854203639, Press = 0.498835706351947 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13864.117 -13864.117 -14011.485 -14011.485 285.09326 285.09326 47912.191 47912.191 -164.57144 -164.57144 124000 -13856.756 -13856.756 -14006.401 -14006.401 289.49842 289.49842 47917.396 47917.396 309.17889 309.17889 Loop time of 52.5992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.611 hours/ns, 19.012 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 | 52.385 | 52.385 | 52.385 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037007 | 0.037007 | 0.037007 | 0.0 | 0.07 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15842 | 0.15842 | 0.15842 | 0.0 | 0.30 Other | | 0.01889 | | | 0.04 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: 343722.0 ave 343722 max 343722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343722 Ave neighs/atom = 85.930500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.405960157276, Press = -0.308014521778877 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13856.756 -13856.756 -14006.401 -14006.401 289.49842 289.49842 47917.396 47917.396 309.17889 309.17889 125000 -13857.373 -13857.373 -14008.716 -14008.716 292.78172 292.78172 47926.303 47926.303 -140.77454 -140.77454 Loop time of 52.9814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.631 ns/day, 14.717 hours/ns, 18.875 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.767 | 52.767 | 52.767 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037001 | 0.037001 | 0.037001 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15827 | 0.15827 | 0.15827 | 0.0 | 0.30 Other | | 0.01882 | | | 0.04 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: 343726.0 ave 343726 max 343726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343726 Ave neighs/atom = 85.931500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.395948093383, Press = 0.257869650876982 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13857.373 -13857.373 -14008.716 -14008.716 292.78172 292.78172 47926.303 47926.303 -140.77454 -140.77454 126000 -13856.254 -13856.254 -14007.409 -14007.409 292.41924 292.41924 47922.563 47922.563 134.78802 134.78802 Loop time of 52.8167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.671 hours/ns, 18.933 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 | 52.603 | 52.603 | 52.603 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037035 | 0.037035 | 0.037035 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.30 Other | | 0.01892 | | | 0.04 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: 343708.0 ave 343708 max 343708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343708 Ave neighs/atom = 85.927000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386773716874, Press = -0.109355228651741 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13856.254 -13856.254 -14007.409 -14007.409 292.41924 292.41924 47922.563 47922.563 134.78802 134.78802 127000 -13861.901 -13861.901 -14011.412 -14011.412 289.23825 289.23825 47911.403 47911.403 -17.32194 -17.32194 Loop time of 52.5174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.588 hours/ns, 19.041 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 | 52.304 | 52.304 | 52.304 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037019 | 0.037019 | 0.037019 | 0.0 | 0.07 Output | 5.19e-05 | 5.19e-05 | 5.19e-05 | 0.0 | 0.00 Modify | 0.15777 | 0.15777 | 0.15777 | 0.0 | 0.30 Other | | 0.01876 | | | 0.04 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: 343674.0 ave 343674 max 343674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343674 Ave neighs/atom = 85.918500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.375990186196, Press = 0.0910573062314619 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13861.901 -13861.901 -14011.412 -14011.412 289.23825 289.23825 47911.403 47911.403 -17.32194 -17.32194 128000 -13855.324 -13855.324 -14003.29 -14003.29 286.25101 286.25101 47916.475 47916.475 749.8878 749.8878 Loop time of 52.7835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.662 hours/ns, 18.945 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 | 52.57 | 52.57 | 52.57 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03698 | 0.03698 | 0.03698 | 0.0 | 0.07 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.15785 | 0.15785 | 0.15785 | 0.0 | 0.30 Other | | 0.0188 | | | 0.04 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: 343774.0 ave 343774 max 343774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343774 Ave neighs/atom = 85.943500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36372224473, Press = 0.101183668299845 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13855.324 -13855.324 -14003.29 -14003.29 286.25101 286.25101 47916.475 47916.475 749.8878 749.8878 129000 -13856.425 -13856.425 -14009.474 -14009.474 296.08292 296.08292 47936.685 47936.685 -376.3481 -376.3481 Loop time of 52.4031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.556 hours/ns, 19.083 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 | 52.19 | 52.19 | 52.19 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036784 | 0.036784 | 0.036784 | 0.0 | 0.07 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.15725 | 0.15725 | 0.15725 | 0.0 | 0.30 Other | | 0.01883 | | | 0.04 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: 343640.0 ave 343640 max 343640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343640 Ave neighs/atom = 85.910000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351192418837, Press = -0.00681546265145143 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13856.425 -13856.425 -14009.474 -14009.474 296.08292 296.08292 47936.685 47936.685 -376.3481 -376.3481 130000 -13859.246 -13859.246 -14007.792 -14007.792 287.37327 287.37327 47910.857 47910.857 394.15046 394.15046 Loop time of 52.9972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.630 ns/day, 14.721 hours/ns, 18.869 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 | 52.784 | 52.784 | 52.784 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037235 | 0.037235 | 0.037235 | 0.0 | 0.07 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15771 | 0.15771 | 0.15771 | 0.0 | 0.30 Other | | 0.01869 | | | 0.04 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: 343692.0 ave 343692 max 343692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343692 Ave neighs/atom = 85.923000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354342281664, Press = 0.0788613034261601 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13859.246 -13859.246 -14007.792 -14007.792 287.37327 287.37327 47910.857 47910.857 394.15046 394.15046 131000 -13854.171 -13854.171 -14007.475 -14007.475 296.57692 296.57692 47949.421 47949.421 -650.26027 -650.26027 Loop time of 52.1236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.479 hours/ns, 19.185 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 | 51.911 | 51.911 | 51.911 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036747 | 0.036747 | 0.036747 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.15693 | 0.15693 | 0.15693 | 0.0 | 0.30 Other | | 0.01872 | | | 0.04 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: 343628.0 ave 343628 max 343628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343628 Ave neighs/atom = 85.907000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35573630093, Press = -0.0608577905337781 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13854.171 -13854.171 -14007.475 -14007.475 296.57692 296.57692 47949.421 47949.421 -650.26027 -650.26027 132000 -13855.589 -13855.589 -14007.107 -14007.107 293.12101 293.12101 47899.367 47899.367 886.84062 886.84062 Loop time of 69.6535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.348 hours/ns, 14.357 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.368 | 69.368 | 69.368 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059228 | 0.059228 | 0.059228 | 0.0 | 0.09 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.20641 | 0.20641 | 0.20641 | 0.0 | 0.30 Other | | 0.0195 | | | 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: 343604.0 ave 343604 max 343604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343604 Ave neighs/atom = 85.901000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.359625531952, Press = 0.0752854499180841 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13855.589 -13855.589 -14007.107 -14007.107 293.12101 293.12101 47899.367 47899.367 886.84062 886.84062 133000 -13859.901 -13859.901 -14007.225 -14007.225 285.00726 285.00726 47980.037 47980.037 -1578.0735 -1578.0735 Loop time of 67.9872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.885 hours/ns, 14.709 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.686 | 67.686 | 67.686 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038089 | 0.038089 | 0.038089 | 0.0 | 0.06 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.24323 | 0.24323 | 0.24323 | 0.0 | 0.36 Other | | 0.01939 | | | 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: 343680.0 ave 343680 max 343680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343680 Ave neighs/atom = 85.920000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.36047805764, Press = -0.105577082961395 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13859.901 -13859.901 -14007.225 -14007.225 285.00726 285.00726 47980.037 47980.037 -1578.0735 -1578.0735 134000 -13855.408 -13855.408 -14007.559 -14007.559 294.34653 294.34653 47862.008 47862.008 1994.3334 1994.3334 Loop time of 71.6926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.205 ns/day, 19.915 hours/ns, 13.948 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.371 | 71.371 | 71.371 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0779 | 0.0779 | 0.0779 | 0.0 | 0.11 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.22408 | 0.22408 | 0.22408 | 0.0 | 0.31 Other | | 0.02006 | | | 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: 343618.0 ave 343618 max 343618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343618 Ave neighs/atom = 85.904500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368455022623, Press = 0.0153530913031233 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13855.408 -13855.408 -14007.559 -14007.559 294.34653 294.34653 47862.008 47862.008 1994.3334 1994.3334 135000 -13861.156 -13861.156 -14009.701 -14009.701 287.37072 287.37072 47958.102 47958.102 -1160.0488 -1160.0488 Loop time of 70.581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.224 ns/day, 19.606 hours/ns, 14.168 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.355 | 70.355 | 70.355 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038757 | 0.038757 | 0.038757 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16736 | 0.16736 | 0.16736 | 0.0 | 0.24 Other | | 0.02006 | | | 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: 343770.0 ave 343770 max 343770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343770 Ave neighs/atom = 85.942500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.356587093332, Press = 0.0626752855190259 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13861.156 -13861.156 -14009.701 -14009.701 287.37072 287.37072 47958.102 47958.102 -1160.0488 -1160.0488 136000 -13857.733 -13857.733 -14007.314 -14007.314 289.37468 289.37468 47890.65 47890.65 997.09387 997.09387 Loop time of 69.1727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.249 ns/day, 19.215 hours/ns, 14.457 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.89 | 68.89 | 68.89 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038013 | 0.038013 | 0.038013 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.22291 | 0.22291 | 0.22291 | 0.0 | 0.32 Other | | 0.02127 | | | 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: 343624.0 ave 343624 max 343624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343624 Ave neighs/atom = 85.906000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35865774812, Press = 0.00302980159934776 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13857.733 -13857.733 -14007.314 -14007.314 289.37468 289.37468 47890.65 47890.65 997.09387 997.09387 137000 -13857.597 -13857.597 -14007.53 -14007.53 290.056 290.056 47930.247 47930.247 -56.870529 -56.870529 Loop time of 71.1259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.215 ns/day, 19.757 hours/ns, 14.060 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.884 | 70.884 | 70.884 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037637 | 0.037637 | 0.037637 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.18457 | 0.18457 | 0.18457 | 0.0 | 0.26 Other | | 0.01941 | | | 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: 343818.0 ave 343818 max 343818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343818 Ave neighs/atom = 85.954500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.3567361862, Press = -0.0409308763006365 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13857.597 -13857.597 -14007.53 -14007.53 290.056 290.056 47930.247 47930.247 -56.870529 -56.870529 138000 -13855.409 -13855.409 -14007.323 -14007.323 293.88938 293.88938 47918.425 47918.425 233.2811 233.2811 Loop time of 65.8933 on 1 procs for 1000 steps with 4000 atoms Performance: 1.311 ns/day, 18.304 hours/ns, 15.176 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.623 | 65.623 | 65.623 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067842 | 0.067842 | 0.067842 | 0.0 | 0.10 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18286 | 0.18286 | 0.18286 | 0.0 | 0.28 Other | | 0.01924 | | | 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: 343680.0 ave 343680 max 343680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343680 Ave neighs/atom = 85.920000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.354437145007, Press = 0.0661199685662469 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13855.409 -13855.409 -14007.323 -14007.323 293.88938 293.88938 47918.425 47918.425 233.2811 233.2811 139000 -13854.941 -13854.941 -14006.802 -14006.802 293.7864 293.7864 47913.952 47913.952 398.7077 398.7077 Loop time of 68.6429 on 1 procs for 1000 steps with 4000 atoms Performance: 1.259 ns/day, 19.067 hours/ns, 14.568 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.338 | 68.338 | 68.338 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038517 | 0.038517 | 0.038517 | 0.0 | 0.06 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.24656 | 0.24656 | 0.24656 | 0.0 | 0.36 Other | | 0.01954 | | | 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: 343638.0 ave 343638 max 343638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 343638 Ave neighs/atom = 85.909500 Neighbor list builds = 0 Dangerous builds = 0 47925.0238667721 LAMMPS calculation completed