LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 6.141 6.141 6.141 Created orthogonal box = (0 0 0) to (61.41 61.41 61.41) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000287056 secs Initial system volume: 231588.644659186 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 = 9.9833 ghost atom cutoff = 9.9833 binsize = 4.99165, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.9833 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1510.5885 -1510.5885 -1576.0002 -1576.0002 253.15 253.15 231588.64 231588.64 301.68798 301.68798 1000 -1421.5009 -1421.5009 -1489.6881 -1489.6881 263.89148 263.89148 242029.32 242029.32 -6.5558197 -6.5558197 Loop time of 4.49524 on 1 procs for 1000 steps with 2000 atoms Performance: 19.220 ns/day, 1.249 hours/ns, 222.457 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1984 | 4.1984 | 4.1984 | 0.0 | 93.40 Neigh | 0.016298 | 0.016298 | 0.016298 | 0.0 | 0.36 Comm | 0.041445 | 0.041445 | 0.041445 | 0.0 | 0.92 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.22707 | 0.22707 | 0.22707 | 0.0 | 5.05 Other | | 0.01193 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2806 ave 2806 max 2806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65658 ave 65658 max 65658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65658 Ave neighs/atom = 32.829 Neighbor list builds = 5 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1421.5009 -1421.5009 -1489.6881 -1489.6881 263.89148 263.89148 242029.32 242029.32 -6.5558197 -6.5558197 2000 -1433.7609 -1433.7609 -1498.7207 -1498.7207 251.40097 251.40097 240141.69 240141.69 28.712227 28.712227 Loop time of 7.92962 on 1 procs for 1000 steps with 2000 atoms Performance: 10.896 ns/day, 2.203 hours/ns, 126.109 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.41 | 7.41 | 7.41 | 0.0 | 93.45 Neigh | 0.085291 | 0.085291 | 0.085291 | 0.0 | 1.08 Comm | 0.020145 | 0.020145 | 0.020145 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.4029 | 0.4029 | 0.4029 | 0.0 | 5.08 Other | | 0.01126 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2825 ave 2825 max 2825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66544 ave 66544 max 66544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66544 Ave neighs/atom = 33.272 Neighbor list builds = 5 Dangerous bilds = 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1386.644 -1386.644 -1467.8114 -1467.8114 314.12606 314.12606 244503.75 244503.75 30.290959 30.290959 3000 -1398.6071 -1398.6071 -1480.6325 -1480.6325 317.44652 317.44652 243167.47 243167.47 34.546431 34.546431 Loop time of 8.58162 on 1 procs for 1000 steps with 2000 atoms Performance: 10.068 ns/day, 2.384 hours/ns, 116.528 timesteps/s 23.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0385 | 8.0385 | 8.0385 | 0.0 | 93.67 Neigh | 0.04757 | 0.04757 | 0.04757 | 0.0 | 0.55 Comm | 0.059678 | 0.059678 | 0.059678 | 0.0 | 0.70 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.42469 | 0.42469 | 0.42469 | 0.0 | 4.95 Other | | 0.01115 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65730 ave 65730 max 65730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65730 Ave neighs/atom = 32.865 Neighbor list builds = 6 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1398.6071 -1398.6071 -1480.6325 -1480.6325 317.44652 317.44652 243167.47 243167.47 34.546431 34.546431 4000 -1399.6422 -1399.6422 -1481.6068 -1481.6068 317.21173 317.21173 243144.35 243144.35 24.1353 24.1353 Loop time of 9.34036 on 1 procs for 1000 steps with 2000 atoms Performance: 9.250 ns/day, 2.595 hours/ns, 107.062 timesteps/s 22.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.606 | 8.606 | 8.606 | 0.0 | 92.14 Neigh | 0.015053 | 0.015053 | 0.015053 | 0.0 | 0.16 Comm | 0.16096 | 0.16096 | 0.16096 | 0.0 | 1.72 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.47694 | 0.47694 | 0.47694 | 0.0 | 5.11 Other | | 0.08134 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2736 ave 2736 max 2736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65462 ave 65462 max 65462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65462 Ave neighs/atom = 32.731 Neighbor list builds = 5 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) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1399.6422 -1399.6422 -1481.6068 -1481.6068 317.21173 317.21173 243144.35 243144.35 24.1353 24.1353 5000 -1400.2887 -1400.2887 -1480.4805 -1480.4805 310.35037 310.35037 244590.9 244590.9 -73.275189 -73.275189 Loop time of 9.25928 on 1 procs for 1000 steps with 2000 atoms Performance: 9.331 ns/day, 2.572 hours/ns, 108.000 timesteps/s 22.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4926 | 8.4926 | 8.4926 | 0.0 | 91.72 Neigh | 0.079501 | 0.079501 | 0.079501 | 0.0 | 0.86 Comm | 0.19062 | 0.19062 | 0.19062 | 0.0 | 2.06 Output | 0.040093 | 0.040093 | 0.040093 | 0.0 | 0.43 Modify | 0.44484 | 0.44484 | 0.44484 | 0.0 | 4.80 Other | | 0.01165 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2769 ave 2769 max 2769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65442 ave 65442 max 65442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65442 Ave neighs/atom = 32.721 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 311.965187985925, Press = -29.1150064229349 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1400.2887 -1400.2887 -1480.4805 -1480.4805 310.35037 310.35037 244590.9 244590.9 -73.275189 -73.275189 6000 -1402.5428 -1402.5428 -1482.6629 -1482.6629 310.07331 310.07331 243911.64 243911.64 -53.907 -53.907 Loop time of 8.88583 on 1 procs for 1000 steps with 2000 atoms Performance: 9.723 ns/day, 2.468 hours/ns, 112.539 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3462 | 8.3462 | 8.3462 | 0.0 | 93.93 Neigh | 0.08838 | 0.08838 | 0.08838 | 0.0 | 0.99 Comm | 0.080479 | 0.080479 | 0.080479 | 0.0 | 0.91 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.32951 | 0.32951 | 0.32951 | 0.0 | 3.71 Other | | 0.04123 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2784 ave 2784 max 2784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65302 ave 65302 max 65302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65302 Ave neighs/atom = 32.651 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.029015184243, Press = -5.01141820667974 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1402.5428 -1402.5428 -1482.6629 -1482.6629 310.07331 310.07331 243911.64 243911.64 -53.907 -53.907 7000 -1404.8779 -1404.8779 -1486.3954 -1486.3954 315.4814 315.4814 244230.2 244230.2 -86.789153 -86.789153 Loop time of 8.76198 on 1 procs for 1000 steps with 2000 atoms Performance: 9.861 ns/day, 2.434 hours/ns, 114.129 timesteps/s 22.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2523 | 8.2523 | 8.2523 | 0.0 | 94.18 Neigh | 0.019289 | 0.019289 | 0.019289 | 0.0 | 0.22 Comm | 0.020218 | 0.020218 | 0.020218 | 0.0 | 0.23 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.45894 | 0.45894 | 0.45894 | 0.0 | 5.24 Other | | 0.01119 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2781 ave 2781 max 2781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64570 ave 64570 max 64570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64570 Ave neighs/atom = 32.285 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.568921966564, Press = -7.04042246893111 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1404.8779 -1404.8779 -1486.3954 -1486.3954 315.4814 315.4814 244230.2 244230.2 -86.789153 -86.789153 8000 -1402.36 -1402.36 -1481.2244 -1481.2244 305.21307 305.21307 243611.24 243611.24 2.6028958 2.6028958 Loop time of 9.08268 on 1 procs for 1000 steps with 2000 atoms Performance: 9.513 ns/day, 2.523 hours/ns, 110.100 timesteps/s 22.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6999 | 8.6999 | 8.6999 | 0.0 | 95.79 Neigh | 0.092535 | 0.092535 | 0.092535 | 0.0 | 1.02 Comm | 0.050296 | 0.050296 | 0.050296 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22627 | 0.22627 | 0.22627 | 0.0 | 2.49 Other | | 0.0137 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2786 ave 2786 max 2786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65152 ave 65152 max 65152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65152 Ave neighs/atom = 32.576 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 312.63221676204, Press = -5.04408470359516 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1402.36 -1402.36 -1481.2244 -1481.2244 305.21307 305.21307 243611.24 243611.24 2.6028958 2.6028958 9000 -1402.8511 -1402.8511 -1483.3984 -1483.3984 311.72634 311.72634 242590.94 242590.94 70.479105 70.479105 Loop time of 8.86109 on 1 procs for 1000 steps with 2000 atoms Performance: 9.750 ns/day, 2.461 hours/ns, 112.853 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.294 | 8.294 | 8.294 | 0.0 | 93.60 Neigh | 0.089362 | 0.089362 | 0.089362 | 0.0 | 1.01 Comm | 0.071691 | 0.071691 | 0.071691 | 0.0 | 0.81 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.39399 | 0.39399 | 0.39399 | 0.0 | 4.45 Other | | 0.01206 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2797 ave 2797 max 2797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65156 ave 65156 max 65156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65156 Ave neighs/atom = 32.578 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.940914485148, Press = -2.29254142067088 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1402.8511 -1402.8511 -1483.3984 -1483.3984 311.72634 311.72634 242590.94 242590.94 70.479105 70.479105 10000 -1401.778 -1401.778 -1483.4604 -1483.4604 316.1193 316.1193 242877.82 242877.82 36.142496 36.142496 Loop time of 8.69438 on 1 procs for 1000 steps with 2000 atoms Performance: 9.937 ns/day, 2.415 hours/ns, 115.017 timesteps/s 23.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0143 | 8.0143 | 8.0143 | 0.0 | 92.18 Neigh | 0.088137 | 0.088137 | 0.088137 | 0.0 | 1.01 Comm | 0.12077 | 0.12077 | 0.12077 | 0.0 | 1.39 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.45962 | 0.45962 | 0.45962 | 0.0 | 5.29 Other | | 0.01148 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2808 ave 2808 max 2808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65706 ave 65706 max 65706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65706 Ave neighs/atom = 32.853 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 312.813864734864, Press = -0.579255680482142 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1401.778 -1401.778 -1483.4604 -1483.4604 316.1193 316.1193 242877.82 242877.82 36.142496 36.142496 11000 -1402.1438 -1402.1438 -1482.3309 -1482.3309 310.33223 310.33223 243554.9 243554.9 0.089933192 0.089933192 Loop time of 9.01583 on 1 procs for 1000 steps with 2000 atoms Performance: 9.583 ns/day, 2.504 hours/ns, 110.916 timesteps/s 22.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4788 | 8.4788 | 8.4788 | 0.0 | 94.04 Neigh | 0.058875 | 0.058875 | 0.058875 | 0.0 | 0.65 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 1.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34694 | 0.34694 | 0.34694 | 0.0 | 3.85 Other | | 0.01114 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2781 ave 2781 max 2781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65462 ave 65462 max 65462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65462 Ave neighs/atom = 32.731 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.010246792516, Press = -0.624654165362434 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1402.1438 -1402.1438 -1482.3309 -1482.3309 310.33223 310.33223 243554.9 243554.9 0.089933192 0.089933192 12000 -1400.8214 -1400.8214 -1481.4006 -1481.4006 311.84985 311.84985 244240.87 244240.87 -33.947201 -33.947201 Loop time of 8.25858 on 1 procs for 1000 steps with 2000 atoms Performance: 10.462 ns/day, 2.294 hours/ns, 121.086 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7596 | 7.7596 | 7.7596 | 0.0 | 93.96 Neigh | 0.049467 | 0.049467 | 0.049467 | 0.0 | 0.60 Comm | 0.079897 | 0.079897 | 0.079897 | 0.0 | 0.97 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35807 | 0.35807 | 0.35807 | 0.0 | 4.34 Other | | 0.01148 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2781 ave 2781 max 2781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65268 ave 65268 max 65268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65268 Ave neighs/atom = 32.634 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.152339136529, Press = -0.57507404402759 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1400.8214 -1400.8214 -1481.4006 -1481.4006 311.84985 311.84985 244240.87 244240.87 -33.947201 -33.947201 13000 -1402.1511 -1402.1511 -1483.5534 -1483.5534 315.03525 315.03525 244648.86 244648.86 -93.384311 -93.384311 Loop time of 7.6782 on 1 procs for 1000 steps with 2000 atoms Performance: 11.253 ns/day, 2.133 hours/ns, 130.239 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1518 | 7.1518 | 7.1518 | 0.0 | 93.14 Neigh | 0.088383 | 0.088383 | 0.088383 | 0.0 | 1.15 Comm | 0.049676 | 0.049676 | 0.049676 | 0.0 | 0.65 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29713 | 0.29713 | 0.29713 | 0.0 | 3.87 Other | | 0.09121 | | | 1.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2780 ave 2780 max 2780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64814 ave 64814 max 64814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64814 Ave neighs/atom = 32.407 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.235607762135, Press = -0.760196776599953 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1402.1511 -1402.1511 -1483.5534 -1483.5534 315.03525 315.03525 244648.86 244648.86 -93.384311 -93.384311 14000 -1407.8473 -1407.8473 -1487.31 -1487.31 307.52887 307.52887 244302.23 244302.23 -94.278742 -94.278742 Loop time of 8.45889 on 1 procs for 1000 steps with 2000 atoms Performance: 10.214 ns/day, 2.350 hours/ns, 118.219 timesteps/s 23.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7879 | 7.7879 | 7.7879 | 0.0 | 92.07 Neigh | 0.078177 | 0.078177 | 0.078177 | 0.0 | 0.92 Comm | 0.079859 | 0.079859 | 0.079859 | 0.0 | 0.94 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.4317 | 0.4317 | 0.4317 | 0.0 | 5.10 Other | | 0.08123 | | | 0.96 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2824 ave 2824 max 2824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64924 ave 64924 max 64924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64924 Ave neighs/atom = 32.462 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.238152914047, Press = -0.558334311653691 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1407.8473 -1407.8473 -1487.31 -1487.31 307.52887 307.52887 244302.23 244302.23 -94.278742 -94.278742 15000 -1404.6657 -1404.6657 -1482.5447 -1482.5447 301.39992 301.39992 244299.07 244299.07 -67.646052 -67.646052 Loop time of 8.76706 on 1 procs for 1000 steps with 2000 atoms Performance: 9.855 ns/day, 2.435 hours/ns, 114.063 timesteps/s 22.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3878 | 8.3878 | 8.3878 | 0.0 | 95.67 Neigh | 0.099774 | 0.099774 | 0.099774 | 0.0 | 1.14 Comm | 0.019569 | 0.019569 | 0.019569 | 0.0 | 0.22 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22868 | 0.22868 | 0.22868 | 0.0 | 2.61 Other | | 0.03119 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2772 ave 2772 max 2772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64822 ave 64822 max 64822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64822 Ave neighs/atom = 32.411 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.335783323128, Press = -0.686338125894607 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1404.6657 -1404.6657 -1482.5447 -1482.5447 301.39992 301.39992 244299.07 244299.07 -67.646052 -67.646052 16000 -1404.0519 -1404.0519 -1483.3352 -1483.3352 306.83471 306.83471 243131.3 243131.3 13.97386 13.97386 Loop time of 7.97093 on 1 procs for 1000 steps with 2000 atoms Performance: 10.839 ns/day, 2.214 hours/ns, 125.456 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.601 | 7.601 | 7.601 | 0.0 | 95.36 Neigh | 0.090982 | 0.090982 | 0.090982 | 0.0 | 1.14 Comm | 0.060148 | 0.060148 | 0.060148 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20747 | 0.20747 | 0.20747 | 0.0 | 2.60 Other | | 0.01128 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2797 ave 2797 max 2797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65288 ave 65288 max 65288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65288 Ave neighs/atom = 32.644 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.438907004471, Press = -0.99991489950889 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1404.0519 -1404.0519 -1483.3352 -1483.3352 306.83471 306.83471 243131.3 243131.3 13.97386 13.97386 17000 -1402.9282 -1402.9282 -1484.7906 -1484.7906 316.81608 316.81608 241664.22 241664.22 165.03362 165.03362 Loop time of 7.87567 on 1 procs for 1000 steps with 2000 atoms Performance: 10.970 ns/day, 2.188 hours/ns, 126.973 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1151 | 7.1151 | 7.1151 | 0.0 | 90.34 Neigh | 0.048738 | 0.048738 | 0.048738 | 0.0 | 0.62 Comm | 0.12057 | 0.12057 | 0.12057 | 0.0 | 1.53 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.52972 | 0.52972 | 0.52972 | 0.0 | 6.73 Other | | 0.06147 | | | 0.78 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2803 ave 2803 max 2803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65256 ave 65256 max 65256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65256 Ave neighs/atom = 32.628 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.540510563385, Press = -0.908883948095048 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1402.9282 -1402.9282 -1484.7906 -1484.7906 316.81608 316.81608 241664.22 241664.22 165.03362 165.03362 18000 -1403.3656 -1403.3656 -1484.7944 -1484.7944 315.1376 315.1376 242460.57 242460.57 100.75519 100.75519 Loop time of 8.63242 on 1 procs for 1000 steps with 2000 atoms Performance: 10.009 ns/day, 2.398 hours/ns, 115.842 timesteps/s 23.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.19 | 8.19 | 8.19 | 0.0 | 94.87 Neigh | 0.078929 | 0.078929 | 0.078929 | 0.0 | 0.91 Comm | 0.08023 | 0.08023 | 0.08023 | 0.0 | 0.93 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24075 | 0.24075 | 0.24075 | 0.0 | 2.79 Other | | 0.04252 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2823 ave 2823 max 2823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65368 ave 65368 max 65368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65368 Ave neighs/atom = 32.684 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.570338956901, Press = 0.0284421474213452 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1403.3656 -1403.3656 -1484.7944 -1484.7944 315.1376 315.1376 242460.57 242460.57 100.75519 100.75519 19000 -1405.5209 -1405.5209 -1485.728 -1485.728 310.40963 310.40963 242976.49 242976.49 23.140073 23.140073 Loop time of 8.36917 on 1 procs for 1000 steps with 2000 atoms Performance: 10.324 ns/day, 2.325 hours/ns, 119.486 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9216 | 7.9216 | 7.9216 | 0.0 | 94.65 Neigh | 0.057629 | 0.057629 | 0.057629 | 0.0 | 0.69 Comm | 0.050263 | 0.050263 | 0.050263 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2683 | 0.2683 | 0.2683 | 0.0 | 3.21 Other | | 0.07138 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2833 ave 2833 max 2833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65550 ave 65550 max 65550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65550 Ave neighs/atom = 32.775 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.570439902363, Press = 0.0678069935893762 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1405.5209 -1405.5209 -1485.728 -1485.728 310.40963 310.40963 242976.49 242976.49 23.140073 23.140073 20000 -1400.9055 -1400.9055 -1482.6002 -1482.6002 316.16707 316.16707 244490.24 244490.24 -60.815928 -60.815928 Loop time of 8.05275 on 1 procs for 1000 steps with 2000 atoms Performance: 10.729 ns/day, 2.237 hours/ns, 124.181 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5748 | 7.5748 | 7.5748 | 0.0 | 94.06 Neigh | 0.079885 | 0.079885 | 0.079885 | 0.0 | 0.99 Comm | 0.049847 | 0.049847 | 0.049847 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33716 | 0.33716 | 0.33716 | 0.0 | 4.19 Other | | 0.01107 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2801 ave 2801 max 2801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64982 ave 64982 max 64982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64982 Ave neighs/atom = 32.491 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.648209093954, Press = -0.323205001399374 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1400.9055 -1400.9055 -1482.6002 -1482.6002 316.16707 316.16707 244490.24 244490.24 -60.815928 -60.815928 21000 -1402.5707 -1402.5707 -1484.5299 -1484.5299 317.19086 317.19086 243033.2 243033.2 20.612421 20.612421 Loop time of 8.42267 on 1 procs for 1000 steps with 2000 atoms Performance: 10.258 ns/day, 2.340 hours/ns, 118.727 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8612 | 7.8612 | 7.8612 | 0.0 | 93.33 Neigh | 0.078287 | 0.078287 | 0.078287 | 0.0 | 0.93 Comm | 0.020634 | 0.020634 | 0.020634 | 0.0 | 0.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39119 | 0.39119 | 0.39119 | 0.0 | 4.64 Other | | 0.07133 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2807 ave 2807 max 2807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65134 ave 65134 max 65134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65134 Ave neighs/atom = 32.567 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.560926498863, Press = -0.493060662787121 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1402.5707 -1402.5707 -1484.5299 -1484.5299 317.19086 317.19086 243033.2 243033.2 20.612421 20.612421 22000 -1400.8575 -1400.8575 -1481.6567 -1481.6567 312.70133 312.70133 243244.36 243244.36 64.221613 64.221613 Loop time of 7.86792 on 1 procs for 1000 steps with 2000 atoms Performance: 10.981 ns/day, 2.186 hours/ns, 127.098 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4299 | 7.4299 | 7.4299 | 0.0 | 94.43 Neigh | 0.10922 | 0.10922 | 0.10922 | 0.0 | 1.39 Comm | 0.019889 | 0.019889 | 0.019889 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.26758 | 0.26758 | 0.26758 | 0.0 | 3.40 Other | | 0.04128 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2823 ave 2823 max 2823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65052 ave 65052 max 65052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65052 Ave neighs/atom = 32.526 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.539927095945, Press = -0.364321852065022 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1400.8575 -1400.8575 -1481.6567 -1481.6567 312.70133 312.70133 243244.36 243244.36 64.221613 64.221613 23000 -1401.8568 -1401.8568 -1483.1353 -1483.1353 314.55605 314.55605 242215.63 242215.63 101.25455 101.25455 Loop time of 8.7471 on 1 procs for 1000 steps with 2000 atoms Performance: 9.878 ns/day, 2.430 hours/ns, 114.324 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3607 | 8.3607 | 8.3607 | 0.0 | 95.58 Neigh | 0.0492 | 0.0492 | 0.0492 | 0.0 | 0.56 Comm | 0.052719 | 0.052719 | 0.052719 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24258 | 0.24258 | 0.24258 | 0.0 | 2.77 Other | | 0.04188 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2816 ave 2816 max 2816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65682 ave 65682 max 65682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65682 Ave neighs/atom = 32.841 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.526210187269, Press = -0.204231115782929 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1401.8568 -1401.8568 -1483.1353 -1483.1353 314.55605 314.55605 242215.63 242215.63 101.25455 101.25455 24000 -1405.1195 -1405.1195 -1484.7541 -1484.7541 308.19391 308.19391 243103.17 243103.17 8.8577914 8.8577914 Loop time of 8.11647 on 1 procs for 1000 steps with 2000 atoms Performance: 10.645 ns/day, 2.255 hours/ns, 123.206 timesteps/s 25.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6229 | 7.6229 | 7.6229 | 0.0 | 93.92 Neigh | 0.10003 | 0.10003 | 0.10003 | 0.0 | 1.23 Comm | 0.080657 | 0.080657 | 0.080657 | 0.0 | 0.99 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30042 | 0.30042 | 0.30042 | 0.0 | 3.70 Other | | 0.0124 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2787 ave 2787 max 2787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65460 ave 65460 max 65460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65460 Ave neighs/atom = 32.73 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.488177029371, Press = 0.00426079455174662 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1405.1195 -1405.1195 -1484.7541 -1484.7541 308.19391 308.19391 243103.17 243103.17 8.8577914 8.8577914 25000 -1403.9429 -1403.9429 -1484.1883 -1484.1883 310.55802 310.55802 243887.86 243887.86 -21.878082 -21.878082 Loop time of 7.89616 on 1 procs for 1000 steps with 2000 atoms Performance: 10.942 ns/day, 2.193 hours/ns, 126.644 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3092 | 7.3092 | 7.3092 | 0.0 | 92.57 Neigh | 0.048326 | 0.048326 | 0.048326 | 0.0 | 0.61 Comm | 0.080087 | 0.080087 | 0.080087 | 0.0 | 1.01 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38734 | 0.38734 | 0.38734 | 0.0 | 4.91 Other | | 0.07119 | | | 0.90 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2797 ave 2797 max 2797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64942 ave 64942 max 64942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64942 Ave neighs/atom = 32.471 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.351798642127, Press = -0.19420272512677 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1403.9429 -1403.9429 -1484.1883 -1484.1883 310.55802 310.55802 243887.86 243887.86 -21.878082 -21.878082 26000 -1404.6854 -1404.6854 -1483.545 -1483.545 305.19484 305.19484 243463.78 243463.78 9.8609186 9.8609186 Loop time of 7.45551 on 1 procs for 1000 steps with 2000 atoms Performance: 11.589 ns/day, 2.071 hours/ns, 134.129 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9489 | 6.9489 | 6.9489 | 0.0 | 93.20 Neigh | 0.069293 | 0.069293 | 0.069293 | 0.0 | 0.93 Comm | 0.11008 | 0.11008 | 0.11008 | 0.0 | 1.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23634 | 0.23634 | 0.23634 | 0.0 | 3.17 Other | | 0.09086 | | | 1.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2816 ave 2816 max 2816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65182 ave 65182 max 65182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65182 Ave neighs/atom = 32.591 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.345251599387, Press = -0.297180148074335 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1404.6854 -1404.6854 -1483.545 -1483.545 305.19484 305.19484 243463.78 243463.78 9.8609186 9.8609186 27000 -1402.853 -1402.853 -1483.4612 -1483.4612 311.96176 311.96176 242483.77 242483.77 55.220294 55.220294 Loop time of 7.40413 on 1 procs for 1000 steps with 2000 atoms Performance: 11.669 ns/day, 2.057 hours/ns, 135.060 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8545 | 6.8545 | 6.8545 | 0.0 | 92.58 Neigh | 0.10857 | 0.10857 | 0.10857 | 0.0 | 1.47 Comm | 0.080601 | 0.080601 | 0.080601 | 0.0 | 1.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.28879 | 0.28879 | 0.28879 | 0.0 | 3.90 Other | | 0.07164 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2832 ave 2832 max 2832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65564 ave 65564 max 65564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65564 Ave neighs/atom = 32.782 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.449671215846, Press = -0.196165015628728 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1402.853 -1402.853 -1483.4612 -1483.4612 311.96176 311.96176 242483.77 242483.77 55.220294 55.220294 28000 -1401.168 -1401.168 -1480.6084 -1480.6084 307.44259 307.44259 243149.65 243149.65 46.918527 46.918527 Loop time of 7.70583 on 1 procs for 1000 steps with 2000 atoms Performance: 11.212 ns/day, 2.141 hours/ns, 129.772 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2119 | 7.2119 | 7.2119 | 0.0 | 93.59 Neigh | 0.15941 | 0.15941 | 0.15941 | 0.0 | 2.07 Comm | 0.08061 | 0.08061 | 0.08061 | 0.0 | 1.05 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24291 | 0.24291 | 0.24291 | 0.0 | 3.15 Other | | 0.01092 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2802 ave 2802 max 2802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65518 ave 65518 max 65518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65518 Ave neighs/atom = 32.759 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.466786007481, Press = -0.110911826303642 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1401.168 -1401.168 -1480.6084 -1480.6084 307.44259 307.44259 243149.65 243149.65 46.918527 46.918527 29000 -1403.1577 -1403.1577 -1483.7559 -1483.7559 311.92346 311.92346 243176.15 243176.15 28.995995 28.995995 Loop time of 7.5621 on 1 procs for 1000 steps with 2000 atoms Performance: 11.425 ns/day, 2.101 hours/ns, 132.238 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9642 | 6.9642 | 6.9642 | 0.0 | 92.09 Neigh | 0.019248 | 0.019248 | 0.019248 | 0.0 | 0.25 Comm | 0.079914 | 0.079914 | 0.079914 | 0.0 | 1.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.46755 | 0.46755 | 0.46755 | 0.0 | 6.18 Other | | 0.03118 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2786 ave 2786 max 2786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65670 ave 65670 max 65670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65670 Ave neighs/atom = 32.835 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.53028111367, Press = 0.0989851870446789 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1403.1577 -1403.1577 -1483.7559 -1483.7559 311.92346 311.92346 243176.15 243176.15 28.995995 28.995995 30000 -1403.7555 -1403.7555 -1484.2543 -1484.2543 311.53891 311.53891 244419.43 244419.43 -79.508052 -79.508052 Loop time of 7.23317 on 1 procs for 1000 steps with 2000 atoms Performance: 11.945 ns/day, 2.009 hours/ns, 138.252 timesteps/s 27.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8466 | 6.8466 | 6.8466 | 0.0 | 94.66 Neigh | 0.01869 | 0.01869 | 0.01869 | 0.0 | 0.26 Comm | 0.1101 | 0.1101 | 0.1101 | 0.0 | 1.52 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21633 | 0.21633 | 0.21633 | 0.0 | 2.99 Other | | 0.04146 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2778 ave 2778 max 2778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65612 ave 65612 max 65612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65612 Ave neighs/atom = 32.806 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.4087232662, Press = 0.0114002828052379 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1403.7555 -1403.7555 -1484.2543 -1484.2543 311.53891 311.53891 244419.43 244419.43 -79.508052 -79.508052 31000 -1405.2275 -1405.2275 -1485.7589 -1485.7589 311.66474 311.66474 244067.15 244067.15 -73.079157 -73.079157 Loop time of 7.49937 on 1 procs for 1000 steps with 2000 atoms Performance: 11.521 ns/day, 2.083 hours/ns, 133.345 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9018 | 6.9018 | 6.9018 | 0.0 | 92.03 Neigh | 0.078479 | 0.078479 | 0.078479 | 0.0 | 1.05 Comm | 0.019949 | 0.019949 | 0.019949 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.43788 | 0.43788 | 0.43788 | 0.0 | 5.84 Other | | 0.06118 | | | 0.82 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2784 ave 2784 max 2784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 64820 ave 64820 max 64820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 64820 Ave neighs/atom = 32.41 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.385998411018, Press = -0.322313037535936 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1405.2275 -1405.2275 -1485.7589 -1485.7589 311.66474 311.66474 244067.15 244067.15 -73.079157 -73.079157 32000 -1404.4298 -1404.4298 -1483.4026 -1483.4026 305.63295 305.63295 243200.88 243200.88 19.139484 19.139484 Loop time of 7.47158 on 1 procs for 1000 steps with 2000 atoms Performance: 11.564 ns/day, 2.075 hours/ns, 133.840 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9733 | 6.9733 | 6.9733 | 0.0 | 93.33 Neigh | 0.068933 | 0.068933 | 0.068933 | 0.0 | 0.92 Comm | 0.049846 | 0.049846 | 0.049846 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36844 | 0.36844 | 0.36844 | 0.0 | 4.93 Other | | 0.01107 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2840 ave 2840 max 2840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65120 ave 65120 max 65120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65120 Ave neighs/atom = 32.56 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.333286990821, Press = -0.428269043431305 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1404.4298 -1404.4298 -1483.4026 -1483.4026 305.63295 305.63295 243200.88 243200.88 19.139484 19.139484 33000 -1402.3354 -1402.3354 -1482.6998 -1482.6998 311.01883 311.01883 243272.51 243272.51 33.829224 33.829224 Loop time of 7.65658 on 1 procs for 1000 steps with 2000 atoms Performance: 11.284 ns/day, 2.127 hours/ns, 130.607 timesteps/s 26.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1542 | 7.1542 | 7.1542 | 0.0 | 93.44 Neigh | 0.040224 | 0.040224 | 0.040224 | 0.0 | 0.53 Comm | 0.021124 | 0.021124 | 0.021124 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39943 | 0.39943 | 0.39943 | 0.0 | 5.22 Other | | 0.04161 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2802 ave 2802 max 2802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65300 ave 65300 max 65300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65300 Ave neighs/atom = 32.65 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 313.247560375513, Press = -0.374881365564112 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.325 | 3.325 | 3.325 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1402.3354 -1402.3354 -1482.6998 -1482.6998 311.01883 311.01883 243272.51 243272.51 33.829224 33.829224 34000 -1400.8371 -1400.8371 -1484.0784 -1484.0784 322.15216 322.15216 242628.36 242628.36 72.607946 72.607946 Loop time of 7.7271 on 1 procs for 1000 steps with 2000 atoms Performance: 11.181 ns/day, 2.146 hours/ns, 129.415 timesteps/s 25.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1563 | 7.1563 | 7.1563 | 0.0 | 92.61 Neigh | 0.019605 | 0.019605 | 0.019605 | 0.0 | 0.25 Comm | 0.13974 | 0.13974 | 0.13974 | 0.0 | 1.81 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.40026 | 0.40026 | 0.40026 | 0.0 | 5.18 Other | | 0.01121 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2770 ave 2770 max 2770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 65612 ave 65612 max 65612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 65612 Ave neighs/atom = 32.806 Neighbor list builds = 6 Dangerous builds = 0 243516.26576728 LAMMPS calculation completed