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 = 3.1435 3.1435 3.1435 Created orthogonal box = (0 0 0) to (31.435 31.435 31.435) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000292063 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 31062.7936380339 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 = 10.0166 ghost atom cutoff = 10.0166 binsize = 5.00828, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.0166 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13306.511 -13306.511 -13387.426 -13387.426 313.15 313.15 31062.794 31062.794 2782.2982 2782.2982 1000 -13226.365 -13226.365 -13307.302 -13307.302 313.23526 313.23526 31200.613 31200.613 1425.5968 1425.5968 Loop time of 28.3521 on 1 procs for 1000 steps with 2000 atoms Performance: 3.047 ns/day, 7.876 hours/ns, 35.271 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.036 | 28.036 | 28.036 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.57 Other | | 0.03305 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 564000 ave 564000 max 564000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564000 Ave neighs/atom = 282 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) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13226.365 -13226.365 -13307.302 -13307.302 313.23526 313.23526 31200.613 31200.613 1425.5968 1425.5968 2000 -13229.672 -13229.672 -13311.938 -13311.938 318.38037 318.38037 31250.533 31250.533 -2497.5395 -2497.5395 Loop time of 29.0882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.970 ns/day, 8.080 hours/ns, 34.378 timesteps/s 33.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.772 | 28.772 | 28.772 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12174 | 0.12174 | 0.12174 | 0.0 | 0.42 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.56 Other | | 0.03322 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 546726 ave 546726 max 546726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 546726 Ave neighs/atom = 273.363 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) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13229.672 -13229.672 -13311.938 -13311.938 318.38037 318.38037 31250.533 31250.533 -2497.5395 -2497.5395 3000 -13254.52 -13254.52 -13335.472 -13335.472 313.29225 313.29225 31267.292 31267.292 -1481.8858 -1481.8858 Loop time of 28.7922 on 1 procs for 1000 steps with 2000 atoms Performance: 3.001 ns/day, 7.998 hours/ns, 34.732 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.249 | 28.249 | 28.249 | 0.0 | 98.11 Neigh | 0.066189 | 0.066189 | 0.066189 | 0.0 | 0.23 Comm | 0.16139 | 0.16139 | 0.16139 | 0.0 | 0.56 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3024 | 0.3024 | 0.3024 | 0.0 | 1.05 Other | | 0.01295 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6824 ave 6824 max 6824 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: 551268 ave 551268 max 551268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551268 Ave neighs/atom = 275.634 Neighbor list builds = 2 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) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13254.52 -13254.52 -13335.472 -13335.472 313.29225 313.29225 31267.292 31267.292 -1481.8858 -1481.8858 4000 -13258.522 -13258.522 -13336.76 -13336.76 302.79192 302.79192 31246.63 31246.63 -583.37844 -583.37844 Loop time of 28.8847 on 1 procs for 1000 steps with 2000 atoms Performance: 2.991 ns/day, 8.024 hours/ns, 34.620 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.47 | 28.47 | 28.47 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24172 | 0.24172 | 0.24172 | 0.0 | 0.84 Other | | 0.07291 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6823 ave 6823 max 6823 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: 550732 ave 550732 max 550732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550732 Ave neighs/atom = 275.366 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) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13258.522 -13258.522 -13336.76 -13336.76 302.79192 302.79192 31246.63 31246.63 -583.37844 -583.37844 5000 -13257.737 -13257.737 -13340.003 -13340.003 318.37693 318.37693 31224.725 31224.725 2468.5753 2468.5753 Loop time of 27.6701 on 1 procs for 1000 steps with 2000 atoms Performance: 3.123 ns/day, 7.686 hours/ns, 36.140 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.355 | 27.355 | 27.355 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12034 | 0.12034 | 0.12034 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16165 | 0.16165 | 0.16165 | 0.0 | 0.58 Other | | 0.03286 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6870 ave 6870 max 6870 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: 549292 ave 549292 max 549292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549292 Ave neighs/atom = 274.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 322.268876508273, Press = -179.581197848032 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13257.737 -13257.737 -13340.003 -13340.003 318.37693 318.37693 31224.725 31224.725 2468.5753 2468.5753 6000 -13257.681 -13257.681 -13338.737 -13338.737 313.69337 313.69337 31218.832 31218.832 3177.9489 3177.9489 Loop time of 27.9926 on 1 procs for 1000 steps with 2000 atoms Performance: 3.087 ns/day, 7.776 hours/ns, 35.724 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.553 | 27.553 | 27.553 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12064 | 0.12064 | 0.12064 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28554 | 0.28554 | 0.28554 | 0.0 | 1.02 Other | | 0.03293 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 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: 551832 ave 551832 max 551832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551832 Ave neighs/atom = 275.916 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.307355385047, Press = -113.43521038634 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13257.681 -13257.681 -13338.737 -13338.737 313.69337 313.69337 31218.832 31218.832 3177.9489 3177.9489 7000 -13260.81 -13260.81 -13339.855 -13339.855 305.91274 305.91274 31259.32 31259.32 -1465.7004 -1465.7004 Loop time of 26.9141 on 1 procs for 1000 steps with 2000 atoms Performance: 3.210 ns/day, 7.476 hours/ns, 37.155 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.537 | 26.537 | 26.537 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14013 | 0.14013 | 0.14013 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20412 | 0.20412 | 0.20412 | 0.0 | 0.76 Other | | 0.0328 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6814 ave 6814 max 6814 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: 551760 ave 551760 max 551760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551760 Ave neighs/atom = 275.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.809937224244, Press = -40.8964174704449 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13260.81 -13260.81 -13339.855 -13339.855 305.91274 305.91274 31259.32 31259.32 -1465.7004 -1465.7004 8000 -13255.712 -13255.712 -13335.596 -13335.596 309.15887 309.15887 31280.226 31280.226 -1958.1676 -1958.1676 Loop time of 26.0488 on 1 procs for 1000 steps with 2000 atoms Performance: 3.317 ns/day, 7.236 hours/ns, 38.389 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.71 | 25.71 | 25.71 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20592 | 0.20592 | 0.20592 | 0.0 | 0.79 Other | | 0.03278 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6853 ave 6853 max 6853 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: 550072 ave 550072 max 550072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550072 Ave neighs/atom = 275.036 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.504677237317, Press = -13.8108071641224 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13255.712 -13255.712 -13335.596 -13335.596 309.15887 309.15887 31280.226 31280.226 -1958.1676 -1958.1676 9000 -13255.615 -13255.615 -13337.169 -13337.169 315.62544 315.62544 31251.206 31251.206 324.07887 324.07887 Loop time of 26.1808 on 1 procs for 1000 steps with 2000 atoms Performance: 3.300 ns/day, 7.272 hours/ns, 38.196 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.703 | 25.703 | 25.703 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11986 | 0.11986 | 0.11986 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28465 | 0.28465 | 0.28465 | 0.0 | 1.09 Other | | 0.07303 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 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: 550968 ave 550968 max 550968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550968 Ave neighs/atom = 275.484 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.301424255655, Press = 1.63952270043962 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13255.615 -13255.615 -13337.169 -13337.169 315.62544 315.62544 31238.32 31238.32 -2155.1913 -2155.1913 10000 -13286.496 -13286.496 -13353.633 -13353.633 259.82844 259.82844 31243.848 31243.848 -1895.2613 -1895.2613 Loop time of 22.3522 on 1 procs for 1000 steps with 2000 atoms Performance: 3.865 ns/day, 6.209 hours/ns, 44.738 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.092 | 22.092 | 22.092 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08007 | 0.08007 | 0.08007 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12698 | 0.12698 | 0.12698 | 0.0 | 0.57 Other | | 0.05287 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6863 ave 6863 max 6863 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: 550550 ave 550550 max 550550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550550 Ave neighs/atom = 275.275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354757148591, Press = -3.27570094462045 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13286.496 -13286.496 -13353.633 -13353.633 259.82844 259.82844 31243.848 31243.848 -1895.2613 -1895.2613 11000 -13283.118 -13283.118 -13349.092 -13349.092 255.32454 255.32454 31222.835 31222.835 -366.38895 -366.38895 Loop time of 23.7814 on 1 procs for 1000 steps with 2000 atoms Performance: 3.633 ns/day, 6.606 hours/ns, 42.050 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.393 | 23.393 | 23.393 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080313 | 0.080313 | 0.080313 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29493 | 0.29493 | 0.29493 | 0.0 | 1.24 Other | | 0.01284 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 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: 551262 ave 551262 max 551262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551262 Ave neighs/atom = 275.631 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.649310544635, Press = 1.18062589673163 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13283.118 -13283.118 -13349.092 -13349.092 255.32454 255.32454 31222.835 31222.835 -366.38895 -366.38895 12000 -13289.111 -13289.111 -13351.791 -13351.791 242.57794 242.57794 31203.631 31203.631 1787.0649 1787.0649 Loop time of 23.7994 on 1 procs for 1000 steps with 2000 atoms Performance: 3.630 ns/day, 6.611 hours/ns, 42.018 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.482 | 23.482 | 23.482 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079987 | 0.079987 | 0.079987 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18463 | 0.18463 | 0.18463 | 0.0 | 0.78 Other | | 0.05305 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 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: 550670 ave 550670 max 550670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550670 Ave neighs/atom = 275.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.641875938211, Press = 2.35578481806872 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13289.111 -13289.111 -13351.791 -13351.791 242.57794 242.57794 31203.631 31203.631 1787.0649 1787.0649 13000 -13288.122 -13288.122 -13352.051 -13352.051 247.41051 247.41051 31189.967 31189.967 2772.6595 2772.6595 Loop time of 22.7892 on 1 procs for 1000 steps with 2000 atoms Performance: 3.791 ns/day, 6.330 hours/ns, 43.881 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.53 | 22.53 | 22.53 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08027 | 0.08027 | 0.08027 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14541 | 0.14541 | 0.14541 | 0.0 | 0.64 Other | | 0.03295 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6828 ave 6828 max 6828 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: 551552 ave 551552 max 551552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551552 Ave neighs/atom = 275.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.607850286313, Press = -1.9059011791394 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13288.122 -13288.122 -13352.051 -13352.051 247.41051 247.41051 31189.967 31189.967 2772.6595 2772.6595 14000 -13287.979 -13287.979 -13352.935 -13352.935 251.38724 251.38724 31205.512 31205.512 1089.7971 1089.7971 Loop time of 21.318 on 1 procs for 1000 steps with 2000 atoms Performance: 4.053 ns/day, 5.922 hours/ns, 46.909 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.97 | 20.97 | 20.97 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.215 | 0.215 | 0.215 | 0.0 | 1.01 Other | | 0.03287 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 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: 551604 ave 551604 max 551604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551604 Ave neighs/atom = 275.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.637122267709, Press = -4.16903089944385 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13287.979 -13287.979 -13352.935 -13352.935 251.38724 251.38724 31205.512 31205.512 1089.7971 1089.7971 15000 -13286.312 -13286.312 -13352.23 -13352.23 255.10711 255.10711 31235.359 31235.359 -1105.5174 -1105.5174 Loop time of 23.008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.755 ns/day, 6.391 hours/ns, 43.463 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.701 | 22.701 | 22.701 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099849 | 0.099849 | 0.099849 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17447 | 0.17447 | 0.17447 | 0.0 | 0.76 Other | | 0.03285 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6861 ave 6861 max 6861 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: 551128 ave 551128 max 551128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551128 Ave neighs/atom = 275.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.519605385137, Press = -5.46268401353113 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13286.312 -13286.312 -13352.23 -13352.23 255.10711 255.10711 31235.359 31235.359 -1105.5174 -1105.5174 16000 -13283.612 -13283.612 -13349.99 -13349.99 256.88737 256.88737 31258.275 31258.275 -3221.0485 -3221.0485 Loop time of 22.5017 on 1 procs for 1000 steps with 2000 atoms Performance: 3.840 ns/day, 6.250 hours/ns, 44.441 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.124 | 22.124 | 22.124 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15013 | 0.15013 | 0.15013 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19475 | 0.19475 | 0.19475 | 0.0 | 0.87 Other | | 0.03287 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6849 ave 6849 max 6849 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: 550974 ave 550974 max 550974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550974 Ave neighs/atom = 275.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.520898903875, Press = -1.57565668603978 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13283.612 -13283.612 -13349.99 -13349.99 256.88737 256.88737 31258.275 31258.275 -3221.0485 -3221.0485 17000 -13288.577 -13288.577 -13352.409 -13352.409 247.03621 247.03621 31223.324 31223.324 -54.393464 -54.393464 Loop time of 22.8573 on 1 procs for 1000 steps with 2000 atoms Performance: 3.780 ns/day, 6.349 hours/ns, 43.750 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.569 | 22.569 | 22.569 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080169 | 0.080169 | 0.080169 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18534 | 0.18534 | 0.18534 | 0.0 | 0.81 Other | | 0.02288 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6851 ave 6851 max 6851 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: 550562 ave 550562 max 550562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550562 Ave neighs/atom = 275.281 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.567167247346, Press = 2.2496957707354 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13288.577 -13288.577 -13352.409 -13352.409 247.03621 247.03621 31223.324 31223.324 -54.393464 -54.393464 18000 -13289.419 -13289.419 -13353.073 -13353.073 246.34609 246.34609 31185.724 31185.724 2863.7236 2863.7236 Loop time of 23.6313 on 1 procs for 1000 steps with 2000 atoms Performance: 3.656 ns/day, 6.564 hours/ns, 42.317 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.302 | 23.302 | 23.302 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080891 | 0.080891 | 0.080891 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21539 | 0.21539 | 0.21539 | 0.0 | 0.91 Other | | 0.03291 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6832 ave 6832 max 6832 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: 551582 ave 551582 max 551582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551582 Ave neighs/atom = 275.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.593002008426, Press = 0.777820432447616 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13289.419 -13289.419 -13353.073 -13353.073 246.34609 246.34609 31185.724 31185.724 2863.7236 2863.7236 19000 -13286.881 -13286.881 -13351.898 -13351.898 251.62116 251.62116 31205.409 31205.409 1651.0648 1651.0648 Loop time of 22.625 on 1 procs for 1000 steps with 2000 atoms Performance: 3.819 ns/day, 6.285 hours/ns, 44.199 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.317 | 22.317 | 22.317 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13013 | 0.13013 | 0.13013 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16528 | 0.16528 | 0.16528 | 0.0 | 0.73 Other | | 0.01295 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 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: 551574 ave 551574 max 551574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551574 Ave neighs/atom = 275.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.508875072398, Press = -4.20272276993883 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13286.881 -13286.881 -13351.898 -13351.898 251.62116 251.62116 31205.409 31205.409 1651.0648 1651.0648 20000 -13283.188 -13283.188 -13350.425 -13350.425 260.21158 260.21158 31231.915 31231.915 -814.40293 -814.40293 Loop time of 23.4146 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.708 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.026 | 23.026 | 23.026 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16014 | 0.16014 | 0.16014 | 0.0 | 0.68 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21537 | 0.21537 | 0.21537 | 0.0 | 0.92 Other | | 0.01305 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 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: 551798 ave 551798 max 551798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551798 Ave neighs/atom = 275.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.529909546597, Press = -3.1776553489245 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13283.188 -13283.188 -13350.425 -13350.425 260.21158 260.21158 31231.915 31231.915 -814.40293 -814.40293 21000 -13286.403 -13286.403 -13353.468 -13353.468 259.55125 259.55125 31228.077 31228.077 -844.89007 -844.89007 Loop time of 23.1483 on 1 procs for 1000 steps with 2000 atoms Performance: 3.732 ns/day, 6.430 hours/ns, 43.200 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.92 | 22.92 | 22.92 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059902 | 0.059902 | 0.059902 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15492 | 0.15492 | 0.15492 | 0.0 | 0.67 Other | | 0.01303 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6850 ave 6850 max 6850 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: 551164 ave 551164 max 551164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551164 Ave neighs/atom = 275.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.537029844532, Press = -1.47361671060389 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13286.403 -13286.403 -13353.468 -13353.468 259.55125 259.55125 31228.077 31228.077 -844.89007 -844.89007 22000 -13288.011 -13288.011 -13352.649 -13352.649 250.15706 250.15706 31223.132 31223.132 -145.08742 -145.08742 Loop time of 23.5579 on 1 procs for 1000 steps with 2000 atoms Performance: 3.668 ns/day, 6.544 hours/ns, 42.449 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.199 | 23.199 | 23.199 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.70 Other | | 0.03291 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6839 ave 6839 max 6839 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: 551134 ave 551134 max 551134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551134 Ave neighs/atom = 275.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.594771435984, Press = -0.878860513940042 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13288.011 -13288.011 -13352.649 -13352.649 250.15706 250.15706 31223.132 31223.132 -145.08742 -145.08742 23000 -13286.28 -13286.28 -13351.458 -13351.458 252.24357 252.24357 31201.27 31201.27 1851.7813 1851.7813 Loop time of 21.3666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.044 ns/day, 5.935 hours/ns, 46.802 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.088 | 21.088 | 21.088 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060066 | 0.060066 | 0.060066 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20522 | 0.20522 | 0.20522 | 0.0 | 0.96 Other | | 0.01304 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6829 ave 6829 max 6829 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: 550994 ave 550994 max 550994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550994 Ave neighs/atom = 275.497 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.604723163618, Press = -1.71530179513073 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13286.28 -13286.28 -13351.458 -13351.458 252.24357 252.24357 31201.27 31201.27 1851.7813 1851.7813 24000 -13288.9 -13288.9 -13353.22 -13353.22 248.92833 248.92833 31190.413 31190.413 2678.7845 2678.7845 Loop time of 21.9986 on 1 procs for 1000 steps with 2000 atoms Performance: 3.928 ns/day, 6.111 hours/ns, 45.457 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.641 | 21.641 | 21.641 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099992 | 0.099992 | 0.099992 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22496 | 0.22496 | 0.22496 | 0.0 | 1.02 Other | | 0.03289 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6836 ave 6836 max 6836 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: 551390 ave 551390 max 551390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551390 Ave neighs/atom = 275.695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.640689837296, Press = -3.02884652517713 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13288.9 -13288.9 -13353.22 -13353.22 248.92833 248.92833 31190.413 31190.413 2678.7845 2678.7845 25000 -13286.112 -13286.112 -13353.045 -13353.045 259.03526 259.03526 31240.865 31240.865 -1833.0527 -1833.0527 Loop time of 19.8485 on 1 procs for 1000 steps with 2000 atoms Performance: 4.353 ns/day, 5.513 hours/ns, 50.382 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.552 | 19.552 | 19.552 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099723 | 0.099723 | 0.099723 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16438 | 0.16438 | 0.16438 | 0.0 | 0.83 Other | | 0.03282 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6828 ave 6828 max 6828 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: 551914 ave 551914 max 551914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551914 Ave neighs/atom = 275.957 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.665335051226, Press = -4.37194339290401 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13286.112 -13286.112 -13353.045 -13353.045 259.03526 259.03526 31240.865 31240.865 -1833.0527 -1833.0527 26000 -13283.982 -13283.982 -13351.373 -13351.373 260.81002 260.81002 31242.822 31242.822 -1660.7989 -1660.7989 Loop time of 21.8546 on 1 procs for 1000 steps with 2000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.757 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.537 | 21.537 | 21.537 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059971 | 0.059971 | 0.059971 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24516 | 0.24516 | 0.24516 | 0.0 | 1.12 Other | | 0.01287 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6825 ave 6825 max 6825 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: 550930 ave 550930 max 550930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550930 Ave neighs/atom = 275.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.633101426768, Press = -1.26317219680893 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13283.982 -13283.982 -13351.373 -13351.373 260.81002 260.81002 31242.822 31242.822 -1660.7989 -1660.7989 27000 -13288.712 -13288.712 -13353.163 -13353.163 249.43402 249.43402 31223.598 31223.598 -330.75712 -330.75712 Loop time of 21.85 on 1 procs for 1000 steps with 2000 atoms Performance: 3.954 ns/day, 6.069 hours/ns, 45.767 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.463 | 21.463 | 21.463 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080095 | 0.080095 | 0.080095 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.215 | 0.215 | 0.215 | 0.0 | 0.98 Other | | 0.09196 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 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: 550902 ave 550902 max 550902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550902 Ave neighs/atom = 275.451 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.706667923173, Press = -0.384085976101007 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13288.712 -13288.712 -13353.163 -13353.163 249.43402 249.43402 31223.598 31223.598 -330.75712 -330.75712 28000 -13284.836 -13284.836 -13351.85 -13351.85 259.35074 259.35074 31218.886 31218.886 186.74951 186.74951 Loop time of 19.8545 on 1 procs for 1000 steps with 2000 atoms Performance: 4.352 ns/day, 5.515 hours/ns, 50.366 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.577 | 19.577 | 19.577 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059727 | 0.059727 | 0.059727 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16506 | 0.16506 | 0.16506 | 0.0 | 0.83 Other | | 0.05296 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841 ave 6841 max 6841 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: 551282 ave 551282 max 551282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551282 Ave neighs/atom = 275.641 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.683758200704, Press = -0.540321866698919 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13284.836 -13284.836 -13351.85 -13351.85 259.35074 259.35074 31218.886 31218.886 186.74951 186.74951 29000 -13288.851 -13288.851 -13354.651 -13354.651 254.65618 254.65618 31215.292 31215.292 378.39498 378.39498 Loop time of 19.0339 on 1 procs for 1000 steps with 2000 atoms Performance: 4.539 ns/day, 5.287 hours/ns, 52.538 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.716 | 18.716 | 18.716 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12009 | 0.12009 | 0.12009 | 0.0 | 0.63 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16495 | 0.16495 | 0.16495 | 0.0 | 0.87 Other | | 0.03296 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 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: 551104 ave 551104 max 551104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551104 Ave neighs/atom = 275.552 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.700473841803, Press = -0.488002990047676 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13288.851 -13288.851 -13354.651 -13354.651 254.65618 254.65618 31215.292 31215.292 378.39498 378.39498 30000 -13290.493 -13290.493 -13355.523 -13355.523 251.67422 251.67422 31198.391 31198.391 1522.3072 1522.3072 Loop time of 17.7218 on 1 procs for 1000 steps with 2000 atoms Performance: 4.875 ns/day, 4.923 hours/ns, 56.428 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.444 | 17.444 | 17.444 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059784 | 0.059784 | 0.059784 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18468 | 0.18468 | 0.18468 | 0.0 | 1.04 Other | | 0.03285 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6841 ave 6841 max 6841 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: 551464 ave 551464 max 551464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551464 Ave neighs/atom = 275.732 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.675281596966, Press = -1.39214354647753 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13290.493 -13290.493 -13355.523 -13355.523 251.67422 251.67422 31198.391 31198.391 1522.3072 1522.3072 31000 -13286.685 -13286.685 -13353.912 -13353.912 260.17573 260.17573 31226.388 31226.388 -665.78106 -665.78106 Loop time of 19.1181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.519 ns/day, 5.311 hours/ns, 52.306 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.821 | 18.821 | 18.821 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12007 | 0.12007 | 0.12007 | 0.0 | 0.63 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16444 | 0.16444 | 0.16444 | 0.0 | 0.86 Other | | 0.01292 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6860 ave 6860 max 6860 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: 551574 ave 551574 max 551574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551574 Ave neighs/atom = 275.787 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.619955740706, Press = -2.72983377780799 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13286.685 -13286.685 -13353.912 -13353.912 260.17573 260.17573 31226.388 31226.388 -665.78106 -665.78106 32000 -13286.625 -13286.625 -13352.475 -13352.475 254.84325 254.84325 31252.287 31252.287 -2963.3498 -2963.3498 Loop time of 19.457 on 1 procs for 1000 steps with 2000 atoms Performance: 4.441 ns/day, 5.405 hours/ns, 51.395 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.219 | 19.219 | 19.219 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059998 | 0.059998 | 0.059998 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16518 | 0.16518 | 0.16518 | 0.0 | 0.85 Other | | 0.0129 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6833 ave 6833 max 6833 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: 551020 ave 551020 max 551020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551020 Ave neighs/atom = 275.51 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.574781182314, Press = -1.89372753170543 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13286.625 -13286.625 -13352.475 -13352.475 254.84325 254.84325 31252.287 31252.287 -2963.3498 -2963.3498 33000 -13288.002 -13288.002 -13353.539 -13353.539 253.63385 253.63385 31223.796 31223.796 -471.26642 -471.26642 Loop time of 15.4561 on 1 procs for 1000 steps with 2000 atoms Performance: 5.590 ns/day, 4.293 hours/ns, 64.699 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.256 | 15.256 | 15.256 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059575 | 0.059575 | 0.059575 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12735 | 0.12735 | 0.12735 | 0.0 | 0.82 Other | | 0.01279 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6852 ave 6852 max 6852 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: 550768 ave 550768 max 550768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550768 Ave neighs/atom = 275.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.534286582834, Press = 0.11379352471296 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13288.002 -13288.002 -13353.539 -13353.539 253.63385 253.63385 31223.796 31223.796 -471.26642 -471.26642 34000 -13283.982 -13283.982 -13350.989 -13350.989 259.3253 259.3253 31217.799 31217.799 607.40664 607.40664 Loop time of 15.9702 on 1 procs for 1000 steps with 2000 atoms Performance: 5.410 ns/day, 4.436 hours/ns, 62.616 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.793 | 15.793 | 15.793 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039719 | 0.039719 | 0.039719 | 0.0 | 0.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10453 | 0.10453 | 0.10453 | 0.0 | 0.65 Other | | 0.03285 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6843 ave 6843 max 6843 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: 551024 ave 551024 max 551024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551024 Ave neighs/atom = 275.512 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.5416737604, Press = -0.838191308897507 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13283.982 -13283.982 -13350.989 -13350.989 259.3253 259.3253 31217.799 31217.799 607.40664 607.40664 35000 -13287.506 -13287.506 -13352.17 -13352.17 250.25599 250.25599 31215.584 31215.584 374.56675 374.56675 Loop time of 15.2761 on 1 procs for 1000 steps with 2000 atoms Performance: 5.656 ns/day, 4.243 hours/ns, 65.462 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.04 | 15.04 | 15.04 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059486 | 0.059486 | 0.059486 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14406 | 0.14406 | 0.14406 | 0.0 | 0.94 Other | | 0.03284 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6840 ave 6840 max 6840 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: 551414 ave 551414 max 551414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551414 Ave neighs/atom = 275.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.547295302599, Press = -1.79641048688989 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13287.506 -13287.506 -13352.17 -13352.17 250.25599 250.25599 31215.584 31215.584 374.56675 374.56675 36000 -13287.095 -13287.095 -13353.43 -13353.43 256.72497 256.72497 31224.447 31224.447 -396.12079 -396.12079 Loop time of 16.4128 on 1 procs for 1000 steps with 2000 atoms Performance: 5.264 ns/day, 4.559 hours/ns, 60.928 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.135 | 16.135 | 16.135 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059587 | 0.059587 | 0.059587 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18484 | 0.18484 | 0.18484 | 0.0 | 1.13 Other | | 0.03286 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6836 ave 6836 max 6836 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: 551366 ave 551366 max 551366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551366 Ave neighs/atom = 275.683 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.575328237021, Press = -1.59283837162656 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13287.095 -13287.095 -13353.43 -13353.43 256.72497 256.72497 31224.447 31224.447 -396.12079 -396.12079 37000 -13288.057 -13288.057 -13353.056 -13353.056 251.55315 251.55315 31233.329 31233.329 -1192.0236 -1192.0236 Loop time of 16.4282 on 1 procs for 1000 steps with 2000 atoms Performance: 5.259 ns/day, 4.563 hours/ns, 60.871 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.211 | 16.211 | 16.211 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0597 | 0.0597 | 0.0597 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.76 Other | | 0.03294 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6846 ave 6846 max 6846 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: 551288 ave 551288 max 551288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551288 Ave neighs/atom = 275.644 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.53159782317, Press = -1.44538399957473 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13288.057 -13288.057 -13353.056 -13353.056 251.55315 251.55315 31233.329 31233.329 -1192.0236 -1192.0236 38000 -13287.706 -13287.706 -13352.903 -13352.903 252.31991 252.31991 31257.972 31257.972 -3602.8348 -3602.8348 Loop time of 16.5935 on 1 procs for 1000 steps with 2000 atoms Performance: 5.207 ns/day, 4.609 hours/ns, 60.265 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.336 | 16.336 | 16.336 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039325 | 0.039325 | 0.039325 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20437 | 0.20437 | 0.20437 | 0.0 | 1.23 Other | | 0.01337 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6827 ave 6827 max 6827 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: 550996 ave 550996 max 550996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550996 Ave neighs/atom = 275.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.488266249852, Press = -0.451690712151305 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13287.706 -13287.706 -13352.903 -13352.903 252.31991 252.31991 31257.972 31257.972 -3602.8348 -3602.8348 39000 -13288.83 -13288.83 -13352.73 -13352.73 247.29843 247.29843 31215.164 31215.164 367.91628 367.91628 Loop time of 17.1194 on 1 procs for 1000 steps with 2000 atoms Performance: 5.047 ns/day, 4.755 hours/ns, 58.413 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.863 | 16.863 | 16.863 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099559 | 0.099559 | 0.099559 | 0.0 | 0.58 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.10414 | 0.10414 | 0.10414 | 0.0 | 0.61 Other | | 0.05287 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 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: 550464 ave 550464 max 550464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550464 Ave neighs/atom = 275.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.429142131534, Press = 0.912576607036141 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13288.83 -13288.83 -13352.73 -13352.73 247.29843 247.29843 31215.164 31215.164 367.91628 367.91628 40000 -13286.148 -13286.148 -13352.498 -13352.498 256.7845 256.7845 31192.339 31192.339 2555.6957 2555.6957 Loop time of 17.5481 on 1 procs for 1000 steps with 2000 atoms Performance: 4.924 ns/day, 4.874 hours/ns, 56.986 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.351 | 17.351 | 17.351 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059598 | 0.059598 | 0.059598 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12456 | 0.12456 | 0.12456 | 0.0 | 0.71 Other | | 0.01269 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 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: 551344 ave 551344 max 551344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551344 Ave neighs/atom = 275.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.433543676639, Press = 0.226178538886423 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13286.148 -13286.148 -13352.498 -13352.498 256.7845 256.7845 31192.339 31192.339 2555.6957 2555.6957 41000 -13288.172 -13288.172 -13353.843 -13353.843 254.15302 254.15302 31209.209 31209.209 807.22305 807.22305 Loop time of 14.634 on 1 procs for 1000 steps with 2000 atoms Performance: 5.904 ns/day, 4.065 hours/ns, 68.334 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.401 | 14.401 | 14.401 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079691 | 0.079691 | 0.079691 | 0.0 | 0.54 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12404 | 0.12404 | 0.12404 | 0.0 | 0.85 Other | | 0.02883 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 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: 551612 ave 551612 max 551612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551612 Ave neighs/atom = 275.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.4193907556, Press = -0.93550207871824 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13288.172 -13288.172 -13353.843 -13353.843 254.15302 254.15302 31209.209 31209.209 807.22305 807.22305 42000 -13287.998 -13287.998 -13352.58 -13352.58 249.94233 249.94233 31219.75 31219.75 -4.6949902 -4.6949902 Loop time of 16.4132 on 1 procs for 1000 steps with 2000 atoms Performance: 5.264 ns/day, 4.559 hours/ns, 60.927 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.236 | 16.236 | 16.236 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059787 | 0.059787 | 0.059787 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.10458 | 0.10458 | 0.10458 | 0.0 | 0.64 Other | | 0.0127 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6857 ave 6857 max 6857 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: 551338 ave 551338 max 551338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551338 Ave neighs/atom = 275.669 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.411671141527, Press = -1.34196099414834 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13287.998 -13287.998 -13352.58 -13352.58 249.94233 249.94233 31219.75 31219.75 -4.6949902 -4.6949902 43000 -13288.138 -13288.138 -13353.075 -13353.075 251.31289 251.31289 31238.551 31238.551 -1643.2204 -1643.2204 Loop time of 18.4889 on 1 procs for 1000 steps with 2000 atoms Performance: 4.673 ns/day, 5.136 hours/ns, 54.086 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.313 | 18.313 | 18.313 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059225 | 0.059225 | 0.059225 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10446 | 0.10446 | 0.10446 | 0.0 | 0.56 Other | | 0.01265 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6859 ave 6859 max 6859 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: 551194 ave 551194 max 551194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551194 Ave neighs/atom = 275.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.331966776382, Press = -1.10316949714815 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13288.138 -13288.138 -13353.075 -13353.075 251.31289 251.31289 31238.551 31238.551 -1643.2204 -1643.2204 44000 -13289.448 -13289.448 -13352.825 -13352.825 245.2778 245.2778 31234.733 31234.733 -1536.0376 -1536.0376 Loop time of 19.2918 on 1 procs for 1000 steps with 2000 atoms Performance: 4.479 ns/day, 5.359 hours/ns, 51.835 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.933 | 18.933 | 18.933 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099295 | 0.099295 | 0.099295 | 0.0 | 0.51 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24612 | 0.24612 | 0.24612 | 0.0 | 1.28 Other | | 0.01307 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 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: 551210 ave 551210 max 551210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551210 Ave neighs/atom = 275.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.329821128755, Press = 0.221483612616344 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13289.448 -13289.448 -13352.825 -13352.825 245.2778 245.2778 31234.733 31234.733 -1536.0376 -1536.0376 45000 -13286.875 -13286.875 -13353.737 -13353.737 258.7635 258.7635 31213.984 31213.984 414.29645 414.29645 Loop time of 19.2684 on 1 procs for 1000 steps with 2000 atoms Performance: 4.484 ns/day, 5.352 hours/ns, 51.898 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.958 | 18.958 | 18.958 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14642 | 0.14642 | 0.14642 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1316 | 0.1316 | 0.1316 | 0.0 | 0.68 Other | | 0.03258 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6854 ave 6854 max 6854 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: 550818 ave 550818 max 550818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550818 Ave neighs/atom = 275.409 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.300194452029, Press = 0.208047543215484 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13286.875 -13286.875 -13353.737 -13353.737 258.7635 258.7635 31213.984 31213.984 414.29645 414.29645 46000 -13290.184 -13290.184 -13354.572 -13354.572 249.18826 249.18826 31189.736 31189.736 2483.1633 2483.1633 Loop time of 19.2811 on 1 procs for 1000 steps with 2000 atoms Performance: 4.481 ns/day, 5.356 hours/ns, 51.864 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.005 | 19.005 | 19.005 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079274 | 0.079274 | 0.079274 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16398 | 0.16398 | 0.16398 | 0.0 | 0.85 Other | | 0.0327 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6842 ave 6842 max 6842 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: 551508 ave 551508 max 551508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551508 Ave neighs/atom = 275.754 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.24263971007, Press = -0.231138546094066 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13290.184 -13290.184 -13354.572 -13354.572 249.18826 249.18826 31189.736 31189.736 2483.1633 2483.1633 47000 -13288.641 -13288.641 -13351.686 -13351.686 243.99232 243.99232 31204.171 31204.171 1505.5735 1505.5735 Loop time of 18.532 on 1 procs for 1000 steps with 2000 atoms Performance: 4.662 ns/day, 5.148 hours/ns, 53.961 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.316 | 18.316 | 18.316 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079276 | 0.079276 | 0.079276 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12423 | 0.12423 | 0.12423 | 0.0 | 0.67 Other | | 0.01252 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 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: 551704 ave 551704 max 551704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551704 Ave neighs/atom = 275.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.236253521733, Press = -1.20962799185197 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13288.641 -13288.641 -13351.686 -13351.686 243.99232 243.99232 31204.171 31204.171 1505.5735 1505.5735 48000 -13287.441 -13287.441 -13352.687 -13352.687 252.50595 252.50595 31243.524 31243.524 -2094.2171 -2094.2171 Loop time of 17.4973 on 1 procs for 1000 steps with 2000 atoms Performance: 4.938 ns/day, 4.860 hours/ns, 57.152 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.321 | 17.321 | 17.321 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039013 | 0.039013 | 0.039013 | 0.0 | 0.22 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12494 | 0.12494 | 0.12494 | 0.0 | 0.71 Other | | 0.01262 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6838 ave 6838 max 6838 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: 551402 ave 551402 max 551402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 551402 Ave neighs/atom = 275.701 Neighbor list buildss = 0 Dangerous builds = 0 flag: Temp = 292.971438527319, Press = -1.83252308215531 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13268.399 -13268.399 -13346.126 -13346.126 300.81224 300.81224 31254.198 31254.198 -662.11868 -662.11868 49000 -13270.519 -13270.519 -13346.282 -13346.282 293.20958 293.20958 31222.865 31222.865 2173.7845 2173.7845 Loop time of 19.3166 on 1 procs for 1000 steps with 2000 atoms Performance: 4.473 ns/day, 5.366 hours/ns, 51.769 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.091 | 19.091 | 19.091 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088735 | 0.088735 | 0.088735 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12454 | 0.12454 | 0.12454 | 0.0 | 0.64 Other | | 0.01241 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6806 ave 6806 max 6806 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: 553102 ave 553102 max 553102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553102 Ave neighs/atom = 276.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.951537639049, Press = -1.27296005742753 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13270.519 -13270.519 -13346.282 -13346.282 293.20958 293.20958 31222.865 31222.865 2173.7845 2173.7845 50000 -13268.594 -13268.594 -13343.982 -13343.982 291.76072 291.76072 31212.798 31212.798 3332.3272 3332.3272 Loop time of 19.1327 on 1 procs for 1000 steps with 2000 atoms Performance: 4.516 ns/day, 5.315 hours/ns, 52.267 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.776 | 18.776 | 18.776 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13904 | 0.13904 | 0.13904 | 0.0 | 0.73 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20469 | 0.20469 | 0.20469 | 0.0 | 1.07 Other | | 0.01264 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6820 ave 6820 max 6820 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: 553396 ave 553396 max 553396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553396 Ave neighs/atom = 276.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.010888231308, Press = -0.27523326604064 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13268.594 -13268.594 -13343.982 -13343.982 291.76072 291.76072 31212.798 31212.798 3332.3272 3332.3272 51000 -13267.382 -13267.382 -13343.833 -13343.833 295.87266 295.87266 31233.219 31233.219 1465.338 1465.338 Loop time of 17.4782 on 1 procs for 1000 steps with 2000 atoms Performance: 4.943 ns/day, 4.855 hours/ns, 57.214 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.242 | 17.242 | 17.242 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038991 | 0.038991 | 0.038991 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18442 | 0.18442 | 0.18442 | 0.0 | 1.06 Other | | 0.01234 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 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: 553430 ave 553430 max 553430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553430 Ave neighs/atom = 276.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.024479566238, Press = 0.469597227762223 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13267.382 -13267.382 -13343.833 -13343.833 295.87266 295.87266 31233.219 31233.219 1465.338 1465.338 52000 -13270.554 -13270.554 -13344.855 -13344.855 287.55254 287.55254 31254.786 31254.786 -654.60273 -654.60273 Loop time of 17.8648 on 1 procs for 1000 steps with 2000 atoms Performance: 4.836 ns/day, 4.962 hours/ns, 55.976 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.629 | 17.629 | 17.629 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05898 | 0.05898 | 0.05898 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1439 | 0.1439 | 0.1439 | 0.0 | 0.81 Other | | 0.03242 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6820 ave 6820 max 6820 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: 553120 ave 553120 max 553120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553120 Ave neighs/atom = 276.56 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.003023907404, Press = 0.308845142118933 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13270.554 -13270.554 -13344.855 -13344.855 287.55254 287.55254 31254.786 31254.786 -654.60273 -654.60273 53000 -13268.736 -13268.736 -13344.734 -13344.734 294.11717 294.11717 31256.326 31256.326 -720.10975 -720.10975 Loop time of 18.03 on 1 procs for 1000 steps with 2000 atoms Performance: 4.792 ns/day, 5.008 hours/ns, 55.463 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.853 | 17.853 | 17.853 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058774 | 0.058774 | 0.058774 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.58 Other | | 0.01416 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6797 ave 6797 max 6797 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: 552848 ave 552848 max 552848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552848 Ave neighs/atom = 276.424 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.983729333309, Press = -0.265695682416185 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13268.736 -13268.736 -13344.734 -13344.734 294.11717 294.11717 31256.326 31256.326 -720.10975 -720.10975 54000 -13268.449 -13268.449 -13345.272 -13345.272 297.31318 297.31318 31260.04 31260.04 -1158.0186 -1158.0186 Loop time of 17.7993 on 1 procs for 1000 steps with 2000 atoms Performance: 4.854 ns/day, 4.944 hours/ns, 56.182 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.563 | 17.563 | 17.563 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05919 | 0.05919 | 0.05919 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14416 | 0.14416 | 0.14416 | 0.0 | 0.81 Other | | 0.03254 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 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: 552986 ave 552986 max 552986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552986 Ave neighs/atom = 276.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.990339549127, Press = -0.505044510118412 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13268.449 -13268.449 -13345.272 -13345.272 297.31318 297.31318 31260.04 31260.04 -1158.0186 -1158.0186 55000 -13269.096 -13269.096 -13344.689 -13344.689 292.55521 292.55521 31252.749 31252.749 -366.60472 -366.60472 Loop time of 17.7004 on 1 procs for 1000 steps with 2000 atoms Performance: 4.881 ns/day, 4.917 hours/ns, 56.496 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.424 | 17.424 | 17.424 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079341 | 0.079341 | 0.079341 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1844 | 0.1844 | 0.1844 | 0.0 | 1.04 Other | | 0.01241 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 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: 553000 ave 553000 max 553000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553000 Ave neighs/atom = 276.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.000314822981, Press = -0.718922604275217 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13269.096 -13269.096 -13344.689 -13344.689 292.55521 292.55521 31252.749 31252.749 -366.60472 -366.60472 56000 -13267.637 -13267.637 -13342.776 -13342.776 290.79345 290.79345 31254.653 31254.653 -275.42216 -275.42216 Loop time of 18.5775 on 1 procs for 1000 steps with 2000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.829 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.342 | 18.342 | 18.342 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058791 | 0.058791 | 0.058791 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16448 | 0.16448 | 0.16448 | 0.0 | 0.89 Other | | 0.01245 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6818 ave 6818 max 6818 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: 553136 ave 553136 max 553136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553136 Ave neighs/atom = 276.568 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.989808992255, Press = -0.944620043423439 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13267.637 -13267.637 -13342.776 -13342.776 290.79345 290.79345 31254.653 31254.653 -275.42216 -275.42216 57000 -13272.142 -13272.142 -13346.11 -13346.11 286.26505 286.26505 31234.309 31234.309 1016.2186 1016.2186 Loop time of 16.7487 on 1 procs for 1000 steps with 2000 atoms Performance: 5.159 ns/day, 4.652 hours/ns, 59.706 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.472 | 16.472 | 16.472 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078915 | 0.078915 | 0.078915 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18484 | 0.18484 | 0.18484 | 0.0 | 1.10 Other | | 0.01249 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6807 ave 6807 max 6807 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: 553076 ave 553076 max 553076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553076 Ave neighs/atom = 276.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965019811454, Press = -1.62483203221735 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13272.142 -13272.142 -13346.11 -13346.11 286.26505 286.26505 31234.309 31234.309 1016.2186 1016.2186 58000 -13266.967 -13266.967 -13342.985 -13342.985 294.19822 294.19822 31218.542 31218.542 2972.9064 2972.9064 Loop time of 18.3834 on 1 procs for 1000 steps with 2000 atoms Performance: 4.700 ns/day, 5.106 hours/ns, 54.397 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.066 | 18.066 | 18.066 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059254 | 0.059254 | 0.059254 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18507 | 0.18507 | 0.18507 | 0.0 | 1.01 Other | | 0.07287 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6825 ave 6825 max 6825 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: 553254 ave 553254 max 553254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553254 Ave neighs/atom = 276.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944507199939, Press = -0.904270742085474 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13266.967 -13266.967 -13342.985 -13342.985 294.19822 294.19822 31218.542 31218.542 2972.9064 2972.9064 59000 -13271.614 -13271.614 -13346.121 -13346.121 288.34926 288.34926 31214.07 31214.07 2953.559 2953.559 Loop time of 17.8281 on 1 procs for 1000 steps with 2000 atoms Performance: 4.846 ns/day, 4.952 hours/ns, 56.091 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.532 | 17.532 | 17.532 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058739 | 0.058739 | 0.058739 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20434 | 0.20434 | 0.20434 | 0.0 | 1.15 Other | | 0.03253 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6812 ave 6812 max 6812 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: 553492 ave 553492 max 553492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553492 Ave neighs/atom = 276.746 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.941636742398, Press = -0.109031278163656 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13271.614 -13271.614 -13346.121 -13346.121 288.34926 288.34926 31214.07 31214.07 2953.559 2953.559 60000 -13268.941 -13268.941 -13346.751 -13346.751 301.13345 301.13345 31239.81 31239.81 490.73208 490.73208 Loop time of 17.1599 on 1 procs for 1000 steps with 2000 atoms Performance: 5.035 ns/day, 4.767 hours/ns, 58.276 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.906 | 16.906 | 16.906 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058416 | 0.058416 | 0.058416 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1432 | 0.1432 | 0.1432 | 0.0 | 0.83 Other | | 0.05231 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6815 ave 6815 max 6815 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: 553498 ave 553498 max 553498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553498 Ave neighs/atom = 276.749 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.965758995403, Press = -0.441072706334126 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13268.941 -13268.941 -13346.751 -13346.751 301.13345 301.13345 31239.81 31239.81 490.73208 490.73208 61000 -13267.355 -13267.355 -13342.962 -13342.962 292.60396 292.60396 31249.255 31249.255 76.712058 76.712058 Loop time of 16.6923 on 1 procs for 1000 steps with 2000 atoms Performance: 5.176 ns/day, 4.637 hours/ns, 59.908 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.392 | 16.392 | 16.392 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.98 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12389 | 0.12389 | 0.12389 | 0.0 | 0.74 Other | | 0.01235 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6819 ave 6819 max 6819 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: 553030 ave 553030 max 553030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553030 Ave neighs/atom = 276.515 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.98999711411, Press = -0.445745020359835 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13267.355 -13267.355 -13342.962 -13342.962 292.60396 292.60396 31249.255 31249.255 76.712058 76.712058 62000 -13269.245 -13269.245 -13344.048 -13344.048 289.49397 289.49397 31237.089 31237.089 1029.8579 1029.8579 Loop time of 18.9636 on 1 procs for 1000 steps with 2000 atoms Performance: 4.556 ns/day, 5.268 hours/ns, 52.733 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.707 | 18.707 | 18.707 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039231 | 0.039231 | 0.039231 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18514 | 0.18514 | 0.18514 | 0.0 | 0.98 Other | | 0.03265 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6821 ave 6821 max 6821 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: 553036 ave 553036 max 553036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553036 Ave neighs/atom = 276.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.005421629682, Press = -0.381041918096429 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13269.245 -13269.245 -13344.048 -13344.048 289.49397 289.49397 31237.089 31237.089 1029.8579 1029.8579 63000 -13267.925 -13267.925 -13344.334 -13344.334 295.70957 295.70957 31244.759 31244.759 398.14837 398.14837 Loop time of 18.1688 on 1 procs for 1000 steps with 2000 atoms Performance: 4.755 ns/day, 5.047 hours/ns, 55.040 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.906 | 17.906 | 17.906 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081247 | 0.081247 | 0.081247 | 0.0 | 0.45 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16849 | 0.16849 | 0.16849 | 0.0 | 0.93 Other | | 0.01254 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6811 ave 6811 max 6811 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: 553070 ave 553070 max 553070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553070 Ave neighs/atom = 276.535 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.985503985719, Press = -0.396908763857212 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13267.925 -13267.925 -13344.334 -13344.334 295.70957 295.70957 31244.759 31244.759 398.14837 398.14837 64000 -13272.789 -13272.789 -13345.929 -13345.929 283.05939 283.05939 31242.603 31242.603 133.89043 133.89043 Loop time of 16.5137 on 1 procs for 1000 steps with 2000 atoms Performance: 5.232 ns/day, 4.587 hours/ns, 60.556 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.278 | 16.278 | 16.278 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058556 | 0.058556 | 0.058556 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1644 | 0.1644 | 0.1644 | 0.0 | 1.00 Other | | 0.01243 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6802 ave 6802 max 6802 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: 553096 ave 553096 max 553096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553096 Ave neighs/atom = 276.548 Neighbor list builds = 0 Dangerous builds = 0 31248.1599333927 LAMMPS calculation completed