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 = 3.15358 3.15358 3.15358 Created orthogonal box = (0 0 0) to (31.5358 31.5358 31.5358) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000289917 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 31362.4600759414 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 = 12.0478 ghost atom cutoff = 12.0478 binsize = 6.0239, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.0478 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) = 7.04 | 7.04 | 7.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17566.702 -17566.702 -17647.617 -17647.617 313.15 313.15 31362.46 31362.46 2755.8029 2755.8029 1000 -17484.55 -17484.55 -17567.852 -17567.852 322.38908 322.38908 31510.003 31510.003 -2181.789 -2181.789 Loop time of 50.5153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.710 ns/day, 14.032 hours/ns, 19.796 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.986 | 49.986 | 49.986 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23749 | 0.23749 | 0.23749 | 0.0 | 0.47 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21711 | 0.21711 | 0.21711 | 0.0 | 0.43 Other | | 0.07468 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 916000 ave 916000 max 916000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 916000 Ave neighs/atom = 458 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) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17484.55 -17484.55 -17567.852 -17567.852 322.38908 322.38908 31510.003 31510.003 -2181.789 -2181.789 2000 -17485.902 -17485.902 -17566.511 -17566.511 311.9653 311.9653 31489.156 31489.156 -41.757795 -41.757795 Loop time of 49.2954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.753 ns/day, 13.693 hours/ns, 20.286 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.946 | 48.946 | 48.946 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17665 | 0.17665 | 0.17665 | 0.0 | 0.36 Other | | 0.05442 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944544 ave 944544 max 944544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944544 Ave neighs/atom = 472.272 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) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17485.902 -17485.902 -17566.511 -17566.511 311.9653 311.9653 31489.156 31489.156 -41.757795 -41.757795 3000 -17487.557 -17487.557 -17568.349 -17568.349 312.67347 312.67347 31474.449 31474.449 1334.7531 1334.7531 Loop time of 47.4761 on 1 procs for 1000 steps with 2000 atoms Performance: 1.820 ns/day, 13.188 hours/ns, 21.063 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.049 | 47.049 | 47.049 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13174 | 0.13174 | 0.13174 | 0.0 | 0.28 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.28103 | 0.28103 | 0.28103 | 0.0 | 0.59 Other | | 0.01442 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941292 ave 941292 max 941292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941292 Ave neighs/atom = 470.646 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17487.557 -17487.557 -17568.349 -17568.349 312.67347 312.67347 31474.449 31474.449 1334.7531 1334.7531 4000 -17482.975 -17482.975 -17565.22 -17565.22 318.29951 318.29951 31510.809 31510.809 -2118.7964 -2118.7964 Loop time of 47.982 on 1 procs for 1000 steps with 2000 atoms Performance: 1.801 ns/day, 13.328 hours/ns, 20.841 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.679 | 47.679 | 47.679 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1319 | 0.1319 | 0.1319 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13679 | 0.13679 | 0.13679 | 0.0 | 0.29 Other | | 0.03449 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943424 ave 943424 max 943424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943424 Ave neighs/atom = 471.712 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) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17482.975 -17482.975 -17565.22 -17565.22 318.29951 318.29951 31510.809 31510.809 -2118.7964 -2118.7964 5000 -17487.479 -17487.479 -17567.778 -17567.778 310.76414 310.76414 31468.467 31468.467 1999.9581 1999.9581 Loop time of 48.057 on 1 procs for 1000 steps with 2000 atoms Performance: 1.798 ns/day, 13.349 hours/ns, 20.809 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.684 | 47.684 | 47.684 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17218 | 0.17218 | 0.17218 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18656 | 0.18656 | 0.18656 | 0.0 | 0.39 Other | | 0.0144 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940392 ave 940392 max 940392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940392 Ave neighs/atom = 470.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 308.301678071903, Press = -100.20157250993 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17487.479 -17487.479 -17567.778 -17567.778 310.76414 310.76414 31468.467 31468.467 1999.9581 1999.9581 6000 -17484.717 -17484.717 -17564.014 -17564.014 306.88766 306.88766 31505.45 31505.45 -1442.2932 -1442.2932 Loop time of 47.066 on 1 procs for 1000 steps with 2000 atoms Performance: 1.836 ns/day, 13.074 hours/ns, 21.247 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.73 | 46.73 | 46.73 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071656 | 0.071656 | 0.071656 | 0.0 | 0.15 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21015 | 0.21015 | 0.21015 | 0.0 | 0.45 Other | | 0.05458 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944124 ave 944124 max 944124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944124 Ave neighs/atom = 472.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.461213672167, Press = 41.4482138255499 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17484.717 -17484.717 -17564.014 -17564.014 306.88766 306.88766 31505.45 31505.45 -1442.2932 -1442.2932 7000 -17485.811 -17485.811 -17564.445 -17564.445 304.32286 304.32286 31468.693 31468.693 2345.2349 2345.2349 Loop time of 54.8956 on 1 procs for 1000 steps with 2000 atoms Performance: 1.574 ns/day, 15.249 hours/ns, 18.216 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 | 54.532 | 54.532 | 54.532 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15145 | 0.15145 | 0.15145 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17748 | 0.17748 | 0.17748 | 0.0 | 0.32 Other | | 0.03454 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942906 ave 942906 max 942906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942906 Ave neighs/atom = 471.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.458076944323, Press = 20.5106630789958 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17485.811 -17485.811 -17564.445 -17564.445 304.32286 304.32286 31468.693 31468.693 2345.2349 2345.2349 8000 -17486.924 -17486.924 -17565.99 -17565.99 305.99528 305.99528 31511.008 31511.008 -2323.0613 -2323.0613 Loop time of 52.8822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.634 ns/day, 14.690 hours/ns, 18.910 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.426 | 52.426 | 52.426 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24785 | 0.24785 | 0.24785 | 0.0 | 0.47 Other | | 0.03436 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944350 ave 944350 max 944350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944350 Ave neighs/atom = 472.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 311.726266659225, Press = 9.43277091620046 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17486.924 -17486.924 -17565.99 -17565.99 305.99528 305.99528 31511.008 31511.008 -2323.0613 -2323.0613 9000 -17486.587 -17486.587 -17566.9 -17566.9 310.81919 310.81919 31475.431 31475.431 1398.6088 1398.6088 Loop time of 49.5707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.743 ns/day, 13.770 hours/ns, 20.173 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.052 | 49.052 | 49.052 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15737 | 0.15737 | 0.15737 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22736 | 0.22736 | 0.22736 | 0.0 | 0.46 Other | | 0.1343 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940332 ave 940332 max 940332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940332 Ave neighs/atom = 470.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.203283664778, Press = 10.0195171864733 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17486.587 -17486.587 -17566.9 -17566.9 310.81919 310.81919 31475.431 31475.431 1398.6088 1398.6088 10000 -17481.752 -17481.752 -17563.722 -17563.722 317.23191 317.23191 31497.229 31497.229 -545.58732 -545.58732 Loop time of 49.4319 on 1 procs for 1000 steps with 2000 atoms Performance: 1.748 ns/day, 13.731 hours/ns, 20.230 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.159 | 49.159 | 49.159 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070908 | 0.070908 | 0.070908 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18736 | 0.18736 | 0.18736 | 0.0 | 0.38 Other | | 0.01421 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943606 ave 943606 max 943606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943606 Ave neighs/atom = 471.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.368049910124, Press = 5.58766229622552 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17481.752 -17481.752 -17563.722 -17563.722 317.23191 317.23191 31497.229 31497.229 -545.58732 -545.58732 11000 -17486.55 -17486.55 -17566.14 -17566.14 308.01826 308.01826 31481.051 31481.051 797.95751 797.95751 Loop time of 47.5545 on 1 procs for 1000 steps with 2000 atoms Performance: 1.817 ns/day, 13.210 hours/ns, 21.029 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.104 | 47.104 | 47.104 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13119 | 0.13119 | 0.13119 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26452 | 0.26452 | 0.26452 | 0.0 | 0.56 Other | | 0.05431 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 939334 ave 939334 max 939334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939334 Ave neighs/atom = 469.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.786862494614, Press = 5.91535659223836 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17486.55 -17486.55 -17566.14 -17566.14 308.01826 308.01826 31481.051 31481.051 797.95751 797.95751 12000 -17484.058 -17484.058 -17567.131 -17567.131 321.50066 321.50066 31491.524 31491.524 -289.34299 -289.34299 Loop time of 46.8875 on 1 procs for 1000 steps with 2000 atoms Performance: 1.843 ns/day, 13.024 hours/ns, 21.328 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.434 | 46.434 | 46.434 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19207 | 0.19207 | 0.19207 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20742 | 0.20742 | 0.20742 | 0.0 | 0.44 Other | | 0.05421 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942426 ave 942426 max 942426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942426 Ave neighs/atom = 471.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.816777124886, Press = 4.27869589028963 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17484.058 -17484.058 -17567.131 -17567.131 321.50066 321.50066 31491.524 31491.524 -289.34299 -289.34299 13000 -17482.542 -17482.542 -17564.873 -17564.873 318.62866 318.62866 31492.065 31492.065 -48.214431 -48.214431 Loop time of 41.756 on 1 procs for 1000 steps with 2000 atoms Performance: 2.069 ns/day, 11.599 hours/ns, 23.949 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.433 | 41.433 | 41.433 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070446 | 0.070446 | 0.070446 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23895 | 0.23895 | 0.23895 | 0.0 | 0.57 Other | | 0.014 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 939768 ave 939768 max 939768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939768 Ave neighs/atom = 469.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.956022024452, Press = 2.42973025482655 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17482.542 -17482.542 -17564.873 -17564.873 318.62866 318.62866 31492.065 31492.065 -48.214431 -48.214431 14000 -17486.872 -17486.872 -17565.564 -17565.564 304.54817 304.54817 31491.713 31491.713 -243.7925 -243.7925 Loop time of 42.9223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.013 ns/day, 11.923 hours/ns, 23.298 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.631 | 42.631 | 42.631 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16695 | 0.16695 | 0.16695 | 0.0 | 0.39 Other | | 0.01412 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941284 ave 941284 max 941284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941284 Ave neighs/atom = 470.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.996766259751, Press = 3.62895930369762 Setting up Verlet run ... Unit style : metal Current step : 14000 Time s Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17476.567 -17476.567 -17559.837 -17559.837 322.26711 322.26711 31513.645 31513.645 -1630.321 -1630.321 15000 -17475.152 -17475.152 -17560.724 -17560.724 331.17206 331.17206 31488.689 31488.689 927.17587 927.17587 Loop time of 44.3865 on 1 procs for 1000 steps with 2000 atoms Performance: 1.947 ns/day, 12.330 hours/ns, 22.529 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.093 | 44.093 | 44.093 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07051 | 0.07051 | 0.07051 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18913 | 0.18913 | 0.18913 | 0.0 | 0.43 Other | | 0.03416 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940144 ave 940144 max 940144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940144 Ave neighs/atom = 470.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90051538369, Press = -5.17503223802316 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17475.152 -17475.152 -17560.724 -17560.724 331.17206 331.17206 31488.689 31488.689 927.17587 927.17587 16000 -17472.958 -17472.958 -17561.171 -17561.171 341.39461 341.39461 31502.901 31502.901 -583.77591 -583.77591 Loop time of 50.641 on 1 procs for 1000 steps with 2000 atoms Performance: 1.706 ns/day, 14.067 hours/ns, 19.747 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.301 | 50.301 | 50.301 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090208 | 0.090208 | 0.090208 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.216 | 0.216 | 0.216 | 0.0 | 0.43 Other | | 0.03385 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942808 ave 942808 max 942808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942808 Ave neighs/atom = 471.404 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.025612937419, Press = -3.30172067475247 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17472.958 -17472.958 -17561.171 -17561.171 341.39461 341.39461 31502.901 31502.901 -583.77591 -583.77591 17000 -17475.108 -17475.108 -17560.214 -17560.214 329.36775 329.36775 31505.152 31505.152 -727.18888 -727.18888 Loop time of 49.8888 on 1 procs for 1000 steps with 2000 atoms Performance: 1.732 ns/day, 13.858 hours/ns, 20.045 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.459 | 49.459 | 49.459 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15025 | 0.15025 | 0.15025 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24568 | 0.24568 | 0.24568 | 0.0 | 0.49 Other | | 0.0339 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 939568 ave 939568 max 939568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939568 Ave neighs/atom = 469.784 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.289888333973, Press = -3.46882742987989 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17475.108 -17475.108 -17560.214 -17560.214 329.36775 329.36775 31505.152 31505.152 -727.18888 -727.18888 18000 -17476.527 -17476.527 -17562.149 -17562.149 331.36712 331.36712 31517.24 31517.24 -2285.6454 -2285.6454 Loop time of 48.4981 on 1 procs for 1000 steps with 2000 atoms Performance: 1.782 ns/day, 13.472 hours/ns, 20.619 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.155 | 48.155 | 48.155 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17058 | 0.17058 | 0.17058 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1462 | 0.1462 | 0.1462 | 0.0 | 0.30 Other | | 0.02596 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943270 ave 943270 max 943270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943270 Ave neighs/atom = 471.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.369868387443, Press = -4.40596691417157 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17476.527 -17476.527 -17562.149 -17562.149 331.36712 331.36712 31517.24 31517.24 -2285.6454 -2285.6454 19000 -17472.471 -17472.471 -17562.032 -17562.032 346.60831 346.60831 31505.015 31505.015 -732.57841 -732.57841 Loop time of 48.5927 on 1 procs for 1000 steps with 2000 atoms Performance: 1.778 ns/day, 13.498 hours/ns, 20.579 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.213 | 48.213 | 48.213 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15009 | 0.15009 | 0.15009 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19603 | 0.19603 | 0.19603 | 0.0 | 0.40 Other | | 0.03399 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 937000 ave 937000 max 937000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 937000 Ave neighs/atom = 468.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.415109919903, Press = -7.6968760181745 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17472.471 -17472.471 -17562.032 -17562.032 346.60831 346.60831 31505.015 31505.015 -732.57841 -732.57841 20000 -17475.699 -17475.699 -17561.92 -17561.92 333.68392 333.68392 31456.738 31456.738 4078.6593 4078.6593 Loop time of 45.4781 on 1 procs for 1000 steps with 2000 atoms Performance: 1.900 ns/day, 12.633 hours/ns, 21.989 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.169 | 45.169 | 45.169 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16532 | 0.16532 | 0.16532 | 0.0 | 0.36 Other | | 0.01402 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944834 ave 944834 max 944834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944834 Ave neighs/atom = 472.417 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.286948878334, Press = -3.38632514378813 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17475.699 -17475.699 -17561.92 -17561.92 333.68392 333.68392 31456.738 31456.738 4078.6593 4078.6593 21000 -17475.354 -17475.354 -17562.378 -17562.378 336.7887 336.7887 31488.395 31488.395 838.73985 838.73985 Loop time of 44.7896 on 1 procs for 1000 steps with 2000 atoms Performance: 1.929 ns/day, 12.442 hours/ns, 22.327 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 | 44.476 | 44.476 | 44.476 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11025 | 0.11025 | 0.11025 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18927 | 0.18927 | 0.18927 | 0.0 | 0.42 Other | | 0.01404 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942802 ave 942802 max 942802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942802 Ave neighs/atom = 471.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.137347738096, Press = 0.356573691177508 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17475.354 -17475.354 -17562.378 -17562.378 336.7887 336.7887 31488.395 31488.395 838.73985 838.73985 22000 -17478.123 -17478.123 -17562.027 -17562.027 324.71857 324.71857 31511.026 31511.026 -1668.2917 -1668.2917 Loop time of 43.7661 on 1 procs for 1000 steps with 2000 atoms Performance: 1.974 ns/day, 12.157 hours/ns, 22.849 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.223 | 43.223 | 43.223 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28039 | 0.28039 | 0.28039 | 0.0 | 0.64 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24897 | 0.24897 | 0.24897 | 0.0 | 0.57 Other | | 0.01408 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944266 ave 944266 max 944266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944266 Ave neighs/atom = 472.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081065624063, Press = -1.62469864683445 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17478.123 -17478.123 -17562.027 -17562.027 324.71857 324.71857 31511.026 31511.026 -1668.2917 -1668.2917 23000 -17474.248 -17474.248 -17560.552 -17560.552 334.00577 334.00577 31516.746 31516.746 -1973.7189 -1973.7189 Loop time of 41.9542 on 1 procs for 1000 steps with 2000 atoms Performance: 2.059 ns/day, 11.654 hours/ns, 23.836 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.638 | 41.638 | 41.638 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070377 | 0.070377 | 0.070377 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23203 | 0.23203 | 0.23203 | 0.0 | 0.55 Other | | 0.01391 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940218 ave 940218 max 940218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940218 Ave neighs/atom = 470.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.965674481949, Press = -3.63018161834743 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17474.248 -17474.248 -17560.552 -17560.552 334.00577 334.00577 31516.746 31516.746 -1973.7189 -1973.7189 24000 -17479.96 -17479.96 -17563.997 -17563.997 325.22819 325.22819 31487.777 31487.777 560.10353 560.10353 Loop time of 40.5808 on 1 procs for 1000 steps with 2000 atoms Performance: 2.129 ns/day, 11.272 hours/ns, 24.642 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.21 | 40.21 | 40.21 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090199 | 0.090199 | 0.090199 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2467 | 0.2467 | 0.2467 | 0.0 | 0.61 Other | | 0.03382 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940950 ave 940950 max 940950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940950 Ave neighs/atom = 470.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.875610516232, Press = -4.95887539442652 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17479.96 -17479.96 -17563.997 -17563.997 325.22819 325.22819 31487.777 31487.777 560.10353 560.10353 25000 -17474.486 -17474.486 -17560.745 -17560.745 333.82952 333.82952 31468.422 31468.422 3108.0937 3108.0937 Loop time of 41.0954 on 1 procs for 1000 steps with 2000 atoms Performance: 2.102 ns/day, 11.415 hours/ns, 24.334 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.724 | 40.724 | 40.724 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20668 | 0.20668 | 0.20668 | 0.0 | 0.50 Other | | 0.05399 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942710 ave 942710 max 942710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942710 Ave neighs/atom = 471.355 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748545424364, Press = -1.42489520631222 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17474.486 -17474.486 -17560.745 -17560.745 333.82952 333.82952 31468.422 31468.422 3108.0937 3108.0937 26000 -17478.95 -17478.95 -17562.008 -17562.008 321.44483 321.44483 31503.574 31503.574 -905.46863 -905.46863 Loop time of 36.8033 on 1 procs for 1000 steps with 2000 atoms Performance: 2.348 ns/day, 10.223 hours/ns, 27.171 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 | 36.452 | 36.452 | 36.452 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09032 | 0.09032 | 0.09032 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2269 | 0.2269 | 0.2269 | 0.0 | 0.62 Other | | 0.03398 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944122 ave 944122 max 944122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944122 Ave neighs/atom = 472.061 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.675756344625, Press = 1.92976374790864 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17478.95 -17478.95 -17562.008 -17562.008 321.44483 321.44483 31503.574 31503.574 -905.46863 -905.46863 27000 -17475.425 -17475.425 -17562.127 -17562.127 335.54256 335.54256 31532.358 31532.358 -3707.4088 -3707.4088 Loop time of 37.1796 on 1 procs for 1000 steps with 2000 atoms Performance: 2.324 ns/day, 10.328 hours/ns, 26.896 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.968 | 36.968 | 36.968 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050318 | 0.050318 | 0.050318 | 0.0 | 0.14 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12686 | 0.12686 | 0.12686 | 0.0 | 0.34 Other | | 0.03388 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942080 ave 942080 max 942080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942080 Ave neighs/atom = 471.04 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.730560873366, Press = -2.4170177804587 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17475.425 -17475.425 -17562.127 -17562.127 335.54256 335.54256 31532.358 31532.358 -3707.4088 -3707.4088 28000 -17476.122 -17476.122 -17560.876 -17560.876 328.00596 328.00596 31499.845 31499.845 -240.0491 -240.0491 Loop time of 35.0503 on 1 procs for 1000 steps with 2000 atoms Performance: 2.465 ns/day, 9.736 hours/ns, 28.530 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 | 34.762 | 34.762 | 34.762 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14747 | 0.14747 | 0.14747 | 0.0 | 0.42 Other | | 0.03394 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940428 ave 940428 max 940428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940428 Ave neighs/atom = 470.214 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876098104274, Press = -2.6669501624725 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17476.122 -17476.122 -17560.876 -17560.876 328.00596 328.00596 31499.845 31499.845 -240.0491 -240.0491 29000 -17473.629 -17473.629 -17560.81 -17560.81 337.40141 337.40141 31496.618 31496.618 60.908769 60.908769 Loop time of 30.1422 on 1 procs for 1000 steps with 2000 atoms Performance: 2.866 ns/day, 8.373 hours/ns, 33.176 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.92 | 29.92 | 29.92 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069943 | 0.069943 | 0.069943 | 0.0 | 0.23 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.39 Other | | 0.03388 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942978 ave 942978 max 942978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942978 Ave neighs/atom = 471.489 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880548189494, Press = -1.74480464847241 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17473.629 -17473.629 -17560.81 -17560.81 337.40141 337.40141 31496.618 31496.618 60.908769 60.908769 30000 -17475.493 -17475.493 -17561.412 -17561.412 332.51603 332.51603 31489.653 31489.653 821.82496 821.82496 Loop time of 30.4901 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.798 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.278 | 30.278 | 30.278 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069772 | 0.069772 | 0.069772 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10841 | 0.10841 | 0.10841 | 0.0 | 0.36 Other | | 0.0339 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 939792 ave 939792 max 939792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939792 Ave neighs/atom = 469.896 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886722378175, Press = -1.72811976218755 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17475.493 -17475.493 -17561.412 -17561.412 332.51603 332.51603 31489.653 31489.653 821.82496 821.82496 31000 -17474.698 -17474.698 -17561.09 -17561.09 334.34633 334.34633 31497.473 31497.473 -85.332534 -85.332534 Loop time of 33.5451 on 1 procs for 1000 steps with 2000 atoms Performance: 2.576 ns/day, 9.318 hours/ns, 29.811 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.331 | 33.331 | 33.331 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052042 | 0.052042 | 0.052042 | 0.0 | 0.16 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.44 Other | | 0.01406 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943682 ave 943682 max 943682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943682 Ave neighs/atom = 471.841 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.797259957504, Press = 0.346449649472622 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17474.698 -17474.698 -17561.09 -17561.09 334.34633 334.34633 31497.473 31497.473 -85.332534 -85.332534 32000 -17478.236 -17478.236 -17562.567 -17562.567 326.37095 326.37095 31544.088 31544.088 -5070.0301 -5070.0301 Loop time of 37.936 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.538 hours/ns, 26.360 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 | 37.603 | 37.603 | 37.603 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1481 | 0.1481 | 0.1481 | 0.0 | 0.39 Other | | 0.03416 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940276 ave 940276 max 940276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940276 Ave neighs/atom = 470.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814543788933, Press = -2.67353526027182 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17478.236 -17478.236 -17562.567 -17562.567 326.37095 326.37095 31544.088 31544.088 -5070.0301 -5070.0301 33000 -17475.229 -17475.229 -17561.447 -17561.447 333.67408 333.67408 31497.808 31497.808 -94.538609 -94.538609 Loop time of 38.0952 on 1 procs for 1000 steps with 2000 atoms Performance: 2.268 ns/day, 10.582 hours/ns, 26.250 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 | 37.843 | 37.843 | 37.843 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090515 | 0.090515 | 0.090515 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14765 | 0.14765 | 0.14765 | 0.0 | 0.39 Other | | 0.01405 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941496 ave 941496 max 941496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941496 Ave neighs/atom = 470.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.732217205377, Press = -3.41551208873379 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17475.229 -17475.229 -17561.447 -17561.447 333.67408 333.67408 31497.808 31497.808 -94.538609 -94.538609 34000 -17472.599 -17472.599 -17559.549 -17559.549 336.50466 336.50466 31481.119 31481.119 1941.0164 1941.0164 Loop time of 38.0029 on 1 procs for 1000 steps with 2000 atoms Performance: 2.274 ns/day, 10.556 hours/ns, 26.314 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 | 37.711 | 37.711 | 37.711 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090657 | 0.090657 | 0.090657 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18738 | 0.18738 | 0.18738 | 0.0 | 0.49 Other | | 0.01405 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941884 ave 941884 max 941884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941884 Ave neighs/atom = 470.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.805913068541, Press = -1.78913060349525 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17472.599 -17472.599 -17559.549 -17559.549 336.50466 336.50466 31481.119 31481.119 1941.0164 1941.0164 35000 -17474.901 -17474.901 -17560.047 -17560.047 329.5232 329.5232 31487.808 31487.808 1041.4753 1041.4753 Loop time of 38.0654 on 1 procs for 1000 steps with 2000 atoms Performance: 2.270 ns/day, 10.574 hours/ns, 26.271 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 | 37.813 | 37.813 | 37.813 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11046 | 0.11046 | 0.11046 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12755 | 0.12755 | 0.12755 | 0.0 | 0.34 Other | | 0.01398 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 945160 ave 945160 max 945160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945160 Ave neighs/atom = 472.58 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773499840395, Press = -0.722407245157131 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17474.901 -17474.901 -17560.047 -17560.047 329.5232 329.5232 31487.808 31487.808 1041.4753 1041.4753 36000 -17475.799 -17475.799 -17561.275 -17561.275 330.80039 330.80039 31513.467 31513.467 -1700.6455 -1700.6455 Loop time of 37.9205 on 1 procs for 1000 steps with 2000 atoms Performance: 2.278 ns/day, 10.533 hours/ns, 26.371 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.497 | 37.497 | 37.497 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16172 | 0.16172 | 0.16172 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16774 | 0.16774 | 0.16774 | 0.0 | 0.44 Other | | 0.09425 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940898 ave 940898 max 940898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940898 Ave neighs/atom = 470.449 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.714880052713, Press = -0.274222387114163 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17475.799 -17475.799 -17561.275 -17561.275 330.80039 330.80039 31513.467 31513.467 -1700.6455 -1700.6455 37000 -17479.064 -17479.064 -17561.698 -17561.698 319.80277 319.80277 31546.785 31546.785 -5401.8976 -5401.8976 Loop time of 38.1999 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.611 hours/ns, 26.178 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 | 37.898 | 37.898 | 37.898 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070354 | 0.070354 | 0.070354 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19792 | 0.19792 | 0.19792 | 0.0 | 0.52 Other | | 0.0339 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943268 ave 943268 max 943268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943268 Ave neighs/atom = 471.634 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72780803986, Press = -4.01544799542899 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17479.064 -17479.064 -17561.698 -17561.698 319.80277 319.80277 31546.785 31546.785 -5401.8976 -5401.8976 38000 -17473.338 -17473.338 -17560.38 -17560.38 336.86139 336.86139 31477.66 31477.66 2175.7703 2175.7703 Loop time of 38.1192 on 1 procs for 1000 steps with 2000 atoms Performance: 2.267 ns/day, 10.589 hours/ns, 26.234 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 | 37.73 | 37.73 | 37.73 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15059 | 0.15059 | 0.15059 | 0.0 | 0.40 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.21715 | 0.21715 | 0.21715 | 0.0 | 0.57 Other | | 0.02118 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 936626 ave 936626 max 936626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 936626 Ave neighs/atom = 468.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.638320472933, Press = -2.90436242911567 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17473.338 -17473.338 -17560.38 -17560.38 336.86139 336.86139 31477.66 31477.66 2175.7703 2175.7703 39000 -17479.788 -17479.788 -17562.501 -17562.501 320.10654 320.10654 31462.458 31462.458 3357.2859 3357.2859 Loop time of 38.2887 on 1 procs for 1000 steps with 2000 atoms Performance: 2.257 ns/day, 10.636 hours/ns, 26.117 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 | 37.899 | 37.899 | 37.899 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21131 | 0.21131 | 0.21131 | 0.0 | 0.55 Output | 0.0003221 | 0.0003221 | 0.0003221 | 0.0 | 0.00 Modify | 0.16402 | 0.16402 | 0.16402 | 0.0 | 0.43 Other | | 0.01416 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 945818 ave 945818 max 945818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945818 Ave neighs/atom = 472.909 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.627625910356, Press = -0.305344727812751 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17479.788 -17479.788 -17562.501 -17562.501 320.10654 320.10654 31462.458 31462.458 3357.2859 3357.2859 40000 -17475.411 -17475.411 -17561.255 -17561.255 332.22339 332.22339 31502.686 31502.686 -563.60691 -563.60691 Loop time of 38.1945 on 1 procs for 1000 steps with 2000 atoms Performance: 2.262 ns/day, 10.610 hours/ns, 26.182 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.961 | 37.961 | 37.961 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070765 | 0.070765 | 0.070765 | 0.0 | 0.19 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14762 | 0.14762 | 0.14762 | 0.0 | 0.39 Other | | 0.01492 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942536 ave 942536 max 942536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942536 Ave neighs/atom = 471.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.633124367871, Press = 0.231749139973176 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17475.411 -17475.411 -17561.255 -17561.255 332.22339 332.22339 31502.686 31502.686 -563.60691 -563.60691 41000 -17474.863 -17474.863 -17560.421 -17560.421 331.11604 331.11604 31520.406 31520.406 -2363.2126 -2363.2126 Loop time of 32.644 on 1 procs for 1000 steps with 2000 atoms Performance: 2.647 ns/day, 9.068 hours/ns, 30.634 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.278 | 32.278 | 32.278 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17036 | 0.17036 | 0.17036 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16319 | 0.16319 | 0.16319 | 0.0 | 0.50 Other | | 0.03205 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944724 ave 944724 max 944724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944724 Ave neighs/atom = 472.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.563185925506, Press = -1.35370969722057 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17474.863 -17474.863 -17560.421 -17560.421 331.11604 331.11604 31520.406 31520.406 -2363.2126 -2363.2126 42000 -17479.041 -17479.041 -17563.121 -17563.121 325.40035 325.40035 31497.01 31497.01 -206.62059 -206.62059 Loop time of 33.7901 on 1 procs for 1000 steps with 2000 atoms Performance: 2.557 ns/day, 9.386 hours/ns, 29.594 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.577 | 33.577 | 33.577 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070402 | 0.070402 | 0.070402 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12843 | 0.12843 | 0.12843 | 0.0 | 0.38 Other | | 0.01396 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 938724 ave 938724 max 938724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938724 Ave neighs/atom = 469.362 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.538237656049, Press = -1.89365332234253 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17479.041 -17479.041 -17563.121 -17563.121 325.40035 325.40035 31497.01 31497.01 -206.62059 -206.62059 43000 -17475.856 -17475.856 -17563.249 -17563.249 338.22145 338.22145 31485.874 31485.874 845.34975 845.34975 Loop time of 30.8885 on 1 procs for 1000 steps with 2000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.375 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.596 | 30.596 | 30.596 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070222 | 0.070222 | 0.070222 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20854 | 0.20854 | 0.20854 | 0.0 | 0.68 Other | | 0.01397 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944954 ave 944954 max 944954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944954 Ave neighs/atom = 472.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.511375370358, Press = -1.06690306358127 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17475.856 -17475.856 -17563.249 -17563.249 338.22145 338.22145 31485.874 31485.874 845.34975 845.34975 44000 -17475.334 -17475.334 -17559.754 -17559.754 326.71176 326.71176 31493.888 31493.888 575.89639 575.89639 Loop time of 31.6003 on 1 procs for 1000 steps with 2000 atoms Performance: 2.734 ns/day, 8.778 hours/ns, 31.645 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 | 31.286 | 31.286 | 31.286 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090451 | 0.090451 | 0.090451 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16983 | 0.16983 | 0.16983 | 0.0 | 0.54 Other | | 0.05403 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940418 ave 940418 max 940418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940418 Ave neighs/atom = 470.209 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.603907437064, Press = -0.595548218902189 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17475.334 -17475.334 -17559.754 -17559.754 326.71176 326.71176 31493.888 31493.888 575.89639 575.89639 45000 -17475.595 -17475.595 -17560.026 -17560.026 326.75523 326.75523 31511.801 31511.801 -1443.1749 -1443.1749 Loop time of 32.9393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.623 ns/day, 9.150 hours/ns, 30.359 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.687 | 32.687 | 32.687 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070083 | 0.070083 | 0.070083 | 0.0 | 0.21 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.14808 | 0.14808 | 0.14808 | 0.0 | 0.45 Other | | 0.03408 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944822 ave 944822 max 944822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944822 Ave neighs/atom = 472.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.610814015813, Press = -1.05080112750791 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17475.595 -17475.595 -17560.026 -17560.026 326.75523 326.75523 31511.801 31511.801 -1443.1749 -1443.1749 46000 -17472.934 -17472.934 -17560.423 -17560.423 338.59189 338.59189 31491.931 31491.931 725.1632 725.1632 Loop time of 33.0513 on 1 procs for 1000 steps with 2000 atoms Performance: 2.614 ns/day, 9.181 hours/ns, 30.256 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.838 | 32.838 | 32.838 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070446 | 0.070446 | 0.070446 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12889 | 0.12889 | 0.12889 | 0.0 | 0.39 Other | | 0.01408 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 939992 ave 939992 max 939992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939992 Ave neighs/atom = 469.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.636212745076, Press = -2.04159824903109 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17472.934 -17472.934 -17560.423 -17560.423 338.59189 338.59189 31491.931 31491.931 725.1632 725.1632 47000 -17476.567 -17476.567 -17561.166 -17561.166 327.40725 327.40725 31452.994 31452.994 4598.4159 4598.4159 Loop time of 36.109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.030 hours/ns, 27.694 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 | 35.936 | 35.936 | 35.936 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069998 | 0.069998 | 0.069998 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.089176 | 0.089176 | 0.089176 | 0.0 | 0.25 Other | | 0.01399 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943720 ave 943720 max 943720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943720 Ave neighs/atom = 471.86 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.663146539041, Press = -0.286219150011485 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17476.567 -17476.567 -17561.166 -17561.166 327.40725 327.40725 31452.994 31452.994 4598.4159 4598.4159 48000 -17475.144 -17475.144 -17560.949 -17560.949 332.07218 332.07218 31504.969 31504.969 -781.92995 -781.92995 Loop time of 40.5543 on 1 procs for 1000 steps with 2000 atoms Performance: 2.130 ns/day, 11.265 hours/ns, 24.658 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.241 | 40.241 | 40.241 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14962 | 0.14962 | 0.14962 | 0.0 | 0.37 Other | | 0.0139 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944908 ave 944908 max 944908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944908 Ave neighs/atom = 472.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.678480746138, Press = 0.336639866860227 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17475.144 -17475.144 -17560.949 -17560.949 332.07218 332.07218 31504.969 31504.969 -781.92995 -781.92995 49000 -17475.763 -17475.763 -17560.826 -17560.826 329.20429 329.20429 31505.196 31505.196 -789.84282 -789.84282 Loop time of 38.253 on 1 procs for 1000 steps with 2000 atoms Performance: 2.259 ns/day, 10.626 hours/ns, 26.142 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38 | 38 | 38 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08982 | 0.08982 | 0.08982 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.39 Other | | 0.01391 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941628 ave 941628 max 941628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941628 Ave neighs/atom = 470.814 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.635210455144, Press = -1.26912075709673 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17475.763 -17475.763 -17560.826 -17560.826 329.20429 329.20429 31505.196 31505.196 -789.84282 -789.84282 50000 -17471.486 -17471.486 -17559.069 -17559.069 338.95624 338.95624 31490.003 31490.003 1141.9229 1141.9229 Loop time of 37.6863 on 1 procs for 1000 steps with 2000 atoms Performance: 2.293 ns/day, 10.468 hours/ns, 26.535 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 | 37.393 | 37.393 | 37.393 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069725 | 0.069725 | 0.069725 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16991 | 0.16991 | 0.16991 | 0.0 | 0.45 Other | | 0.05406 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941928 ave 941928 max 941928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941928 Ave neighs/atom = 470.964 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.687868351577, Press = -0.861436114839061 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17471.486 -17471.486 -17559.069 -17559.069 338.95624 338.95624 31490.003 31490.003 1141.9229 1141.9229 51000 -17478.815 -17478.815 -17563.05 -17563.05 325.99475 325.99475 31499.666 31499.666 -604.96237 -604.96237 Loop time of 37.8839 on 1 procs for 1000 steps with 2000 atoms Performance: 2.281 ns/day, 10.523 hours/ns, 26.396 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 | 37.512 | 37.512 | 37.512 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12939 | 0.12939 | 0.12939 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18896 | 0.18896 | 0.18896 | 0.0 | 0.50 Other | | 0.05382 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944118 ave 944118 max 944118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944118 Ave neighs/atom = 472.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696484167317, Press = 0.0905239940073685 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17478.815 -17478.815 -17563.05 -17563.05 325.99475 325.99475 31499.666 31499.666 -604.96237 -604.96237 52000 -17475.488 -17475.488 -17561.722 -17561.722 333.73317 333.73317 31535.674 31535.674 -4107.7081 -4107.7081 Loop time of 37.8671 on 1 procs for 1000 steps with 2000 atoms Performance: 2.282 ns/day, 10.519 hours/ns, 26.408 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 | 37.634 | 37.634 | 37.634 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089948 | 0.089948 | 0.089948 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10944 | 0.10944 | 0.10944 | 0.0 | 0.29 Other | | 0.03389 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940840 ave 940840 max 940840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940840 Ave neighs/atom = 470.42 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.725156105541, Press = -1.03888359386303 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17475.488 -17475.488 -17561.722 -17561.722 333.73317 333.73317 31535.674 31535.674 -4107.7081 -4107.7081 53000 -17471.574 -17471.574 -17558.898 -17558.898 337.95077 337.95077 31500.579 31500.579 -1.1071047 -1.1071047 Loop time of 37.6569 on 1 procs for 1000 steps with 2000 atoms Performance: 2.294 ns/day, 10.460 hours/ns, 26.556 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 | 37.364 | 37.364 | 37.364 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1298 | 0.1298 | 0.1298 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.12954 | 0.12954 | 0.12954 | 0.0 | 0.34 Other | | 0.03396 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940450 ave 940450 max 940450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940450 Ave neighs/atom = 470.225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.734082951949, Press = -2.21449368466554 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17471.574 -17471.574 -17558.898 -17558.898 337.95077 337.95077 31500.579 31500.579 -1.1071047 -1.1071047 54000 -17475.521 -17475.521 -17559.491 -17559.491 324.97417 324.97417 31467.94 31467.94 3220.7171 3220.7171 Loop time of 35.9572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.403 ns/day, 9.988 hours/ns, 27.811 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 | 35.754 | 35.754 | 35.754 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069628 | 0.069628 | 0.069628 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.099911 | 0.099911 | 0.099911 | 0.0 | 0.28 Other | | 0.03393 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941626 ave 941626 max 941626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941626 Ave neighs/atom = 470.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742233067278, Press = -0.42055237910057 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17475.521 -17475.521 -17559.491 -17559.491 324.97417 324.97417 31467.94 31467.94 3220.7171 3220.7171 55000 -17479.288 -17479.288 -17563.946 -17563.946 327.63427 327.63427 31493.815 31493.815 -66.213133 -66.213133 Loop time of 36.6284 on 1 procs for 1000 steps with 2000 atoms Performance: 2.359 ns/day, 10.175 hours/ns, 27.301 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.336 | 36.336 | 36.336 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13175 | 0.13175 | 0.13175 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.10633 | 0.10633 | 0.10633 | 0.0 | 0.29 Other | | 0.05388 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944296 ave 944296 max 944296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944296 Ave neighs/atom = 472.148 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.754875689924, Press = -0.438359934112813 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17479.288 -17479.288 -17563.946 -17563.946 327.63427 327.63427 31493.815 31493.815 -66.213133 -66.213133 56000 -17472.664 -17472.664 -17559.91 -17559.91 337.65257 337.65257 31507.604 31507.604 -859.01389 -859.01389 Loop time of 35.7688 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.936 hours/ns, 27.957 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 | 35.495 | 35.495 | 35.495 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089564 | 0.089564 | 0.089564 | 0.0 | 0.25 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.1506 | 0.1506 | 0.1506 | 0.0 | 0.42 Other | | 0.03409 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940294 ave 940294 max 940294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940294 Ave neighs/atom = 470.147 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739189661791, Press = -0.570652473856548 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17472.664 -17472.664 -17559.91 -17559.91 337.65257 337.65257 31507.604 31507.604 -859.01389 -859.01389 57000 -17475.758 -17475.758 -17560.42 -17560.42 327.6508 327.6508 31506.514 31506.514 -970.39157 -970.39157 Loop time of 36.3437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.377 ns/day, 10.095 hours/ns, 27.515 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.15 | 36.15 | 36.15 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069703 | 0.069703 | 0.069703 | 0.0 | 0.19 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.1098 | 0.1098 | 0.1098 | 0.0 | 0.30 Other | | 0.01394 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942356 ave 942356 max 942356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942356 Ave neighs/atom = 471.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.68740756438, Press = -1.27309817804498 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17475.758 -17475.758 -17560.42 -17560.42 327.6508 327.6508 31506.514 31506.514 -970.39157 -970.39157 58000 -17471 -17471 -17559.722 -17559.722 343.36304 343.36304 31483.583 31483.583 1719.5789 1719.5789 Loop time of 34.3731 on 1 procs for 1000 steps with 2000 atoms Performance: 2.514 ns/day, 9.548 hours/ns, 29.093 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.04 | 34.04 | 34.04 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14925 | 0.14925 | 0.14925 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.44 Other | | 0.03398 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 939622 ave 939622 max 939622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939622 Ave neighs/atom = 469.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.686083889124, Press = -1.26659943542631 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17471 -17471 -17559.722 -17559.722 343.36304 343.36304 31483.583 31483.583 1719.5789 1719.5789 59000 -17474.671 -17474.671 -17559.698 -17559.698 329.06411 329.06411 31475.228 31475.228 2465.7173 2465.7173 Loop time of 37.5043 on 1 procs for 1000 steps with 2000 atoms Performance: 2.304 ns/day, 10.418 hours/ns, 26.664 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.191 | 37.191 | 37.191 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089611 | 0.089611 | 0.089611 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21015 | 0.21015 | 0.21015 | 0.0 | 0.56 Other | | 0.0138 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944044 ave 944044 max 944044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944044 Ave neighs/atom = 472.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.693908466238, Press = 0.280867239044844 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17474.671 -17474.671 -17559.698 -17559.698 329.06411 329.06411 31475.228 31475.228 2465.7173 2465.7173 60000 -17475.388 -17475.388 -17561.1 -17561.1 331.71539 331.71539 31524.2 31524.2 -2776.947 -2776.947 Loop time of 37.1523 on 1 procs for 1000 steps with 2000 atoms Performance: 2.326 ns/day, 10.320 hours/ns, 26.916 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 | 36.84 | 36.84 | 36.84 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12943 | 0.12943 | 0.12943 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14936 | 0.14936 | 0.14936 | 0.0 | 0.40 Other | | 0.03393 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943218 ave 943218 max 943218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943218 Ave neighs/atom = 471.609 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712292302473, Press = -0.063792564187333 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17475.388 -17475.388 -17561.1 -17561.1 331.71539 331.71539 31524.2 31524.2 -2776.947 -2776.947 61000 -17473.909 -17473.909 -17560.001 -17560.001 333.18775 333.18775 31515.981 31515.981 -1782.146 -1782.146 Loop time of 37.1657 on 1 procs for 1000 steps with 2000 atoms Performance: 2.325 ns/day, 10.324 hours/ns, 26.907 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.838 | 36.838 | 36.838 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.29 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18482 | 0.18482 | 0.18482 | 0.0 | 0.50 Other | | 0.03401 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941604 ave 941604 max 941604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941604 Ave neighs/atom = 470.802 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.713775852997, Press = -1.08322393678157 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17473.909 -17473.909 -17560.001 -17560.001 333.18775 333.18775 31515.981 31515.981 -1782.146 -1782.146 62000 -17480.631 -17480.631 -17565.788 -17565.788 329.56775 329.56775 31489.677 31489.677 279.16589 279.16589 Loop time of 36.5435 on 1 procs for 1000 steps with 2000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.365 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.251 | 36.251 | 36.251 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089079 | 0.089079 | 0.089079 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18991 | 0.18991 | 0.18991 | 0.0 | 0.52 Other | | 0.01385 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942960 ave 942960 max 942960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942960 Ave neighs/atom = 471.48 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.676736979952, Press = -1.37773865808068 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17480.631 -17480.631 -17565.788 -17565.788 329.56775 329.56775 31489.677 31489.677 279.16589 279.16589 63000 -17474.301 -17474.301 -17560.85 -17560.85 334.95356 334.95356 31474.77 31474.77 2465.848 2465.848 Loop time of 35.8963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.407 ns/day, 9.971 hours/ns, 27.858 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.644 | 35.644 | 35.644 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089529 | 0.089529 | 0.089529 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14929 | 0.14929 | 0.14929 | 0.0 | 0.42 Other | | 0.01379 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942928 ave 942928 max 942928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942928 Ave neighs/atom = 471.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.649040052488, Press = -0.698734512850388 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17474.301 -17474.301 -17560.85 -17560.85 334.95356 334.95356 31474.77 31474.77 2465.848 2465.848 64000 -17473.615 -17473.615 -17560.837 -17560.837 337.55684 337.55684 31498.765 31498.765 -60.539896 -60.539896 Loop time of 33.6695 on 1 procs for 1000 steps with 2000 atoms Performance: 2.566 ns/day, 9.353 hours/ns, 29.700 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.294 | 33.294 | 33.294 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13112 | 0.13112 | 0.13112 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23093 | 0.23093 | 0.23093 | 0.0 | 0.69 Other | | 0.01392 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944666 ave 944666 max 944666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944666 Ave neighs/atom = 472.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.666415676513, Press = -0.00962654898738513 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17473.615 -17473.615 -17560.837 -17560.837 337.55684 337.55684 31498.765 31498.765 -60.539896 -60.539896 65000 -17478.975 -17478.975 -17563.711 -17563.711 327.93833 327.93833 31519.226 31519.226 -2670.6007 -2670.6007 Loop time of 34.7707 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.659 hours/ns, 28.760 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.418 | 34.418 | 34.418 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.37 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2103 | 0.2103 | 0.2103 | 0.0 | 0.60 Other | | 0.01384 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941982 ave 941982 max 941982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941982 Ave neighs/atom = 470.991 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.671884787834, Press = -0.991553346673828 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17478.975 -17478.975 -17563.711 -17563.711 327.93833 327.93833 31519.226 31519.226 -2670.6007 -2670.6007 66000 -17473.692 -17473.692 -17559.538 -17559.538 332.23482 332.23482 31498.362 31498.362 59.886709 59.886709 Loop time of 34.8824 on 1 procs for 1000 steps with 2000 atoms Performance: 2.477 ns/day, 9.690 hours/ns, 28.668 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.629 | 34.629 | 34.629 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1288 | 0.1288 | 0.1288 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.32 Other | | 0.01397 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940094 ave 940094 max 940094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940094 Ave neighs/atom = 470.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.641290033734, Press = -1.70341915922254 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17473.692 -17473.692 -17559.538 -17559.538 332.23482 332.23482 31498.362 31498.362 59.886709 59.886709 67000 -17472.59 -17472.59 -17561.949 -17561.949 345.8273 345.8273 31463.859 31463.859 3567.7568 3567.7568 Loop time of 33.6532 on 1 procs for 1000 steps with 2000 atoms Performance: 2.567 ns/day, 9.348 hours/ns, 29.715 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.42 | 33.42 | 33.42 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049252 | 0.049252 | 0.049252 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17055 | 0.17055 | 0.17055 | 0.0 | 0.51 Other | | 0.01389 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941344 ave 941344 max 941344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941344 Ave neighs/atom = 470.672 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.639884423844, Press = -0.562036871167051 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17472.59 -17472.59 -17561.949 -17561.949 345.8273 345.8273 31463.859 31463.859 3567.7568 3567.7568 68000 -17475.564 -17475.564 -17562.491 -17562.491 336.41538 336.41538 31496.019 31496.019 -26.620123 -26.620123 Loop time of 33.3321 on 1 procs for 1000 steps with 2000 atoms Performance: 2.592 ns/day, 9.259 hours/ns, 30.001 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.038 | 33.038 | 33.038 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.33 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.17073 | 0.17073 | 0.17073 | 0.0 | 0.51 Other | | 0.01392 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 946876 ave 946876 max 946876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946876 Ave neighs/atom = 473.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700383145813, Press = 0.0736103302767523 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17475.564 -17475.564 -17562.491 -17562.491 336.41538 336.41538 31496.019 31496.019 -26.620123 -26.620123 69000 -17473.551 -17473.551 -17558.336 -17558.336 328.12884 328.12884 31530.368 31530.368 -3154.8411 -3154.8411 Loop time of 35.5567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.430 ns/day, 9.877 hours/ns, 28.124 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.304 | 35.304 | 35.304 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068691 | 0.068691 | 0.068691 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.42 Other | | 0.03378 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940730 ave 940730 max 940730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940730 Ave neighs/atom = 470.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709970988553, Press = -0.807434890755126 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17473.551 -17473.551 -17558.336 -17558.336 328.12884 328.12884 31530.368 31530.368 -3154.8411 -3154.8411 70000 -17477.594 -17477.594 -17562.568 -17562.568 328.85812 328.85812 31498.009 31498.009 -353.22992 -353.22992 Loop time of 34.5747 on 1 procs for 1000 steps with 2000 atoms Performance: 2.499 ns/day, 9.604 hours/ns, 28.923 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.257 | 34.257 | 34.257 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12873 | 0.12873 | 0.12873 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.45 Other | | 0.0338 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943642 ave 943642 max 943642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943642 Ave neighs/atom = 471.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717093823892, Press = -1.58079422876774 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17477.594 -17477.594 -17562.568 -17562.568 328.85812 328.85812 31498.009 31498.009 -353.22992 -353.22992 71000 -17474.45 -17474.45 -17559.49 -17559.49 329.11522 329.11522 31459.622 31459.622 4107.2509 4107.2509 Loop time of 34.2736 on 1 procs for 1000 steps with 2000 atoms Performance: 2.521 ns/day, 9.520 hours/ns, 29.177 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 | 34.101 | 34.101 | 34.101 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048529 | 0.048529 | 0.048529 | 0.0 | 0.14 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11048 | 0.11048 | 0.11048 | 0.0 | 0.32 Other | | 0.01378 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 939970 ave 939970 max 939970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939970 Ave neighs/atom = 469.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.686849508161, Press = -0.41874447991654 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17474.45 -17474.45 -17559.49 -17559.49 329.11522 329.11522 31459.622 31459.622 4107.2509 4107.2509 72000 -17478.405 -17478.405 -17561.424 -17561.424 321.29288 321.29288 31496.381 31496.381 -61.013198 -61.013198 Loop time of 31.0246 on 1 procs for 1000 steps with 2000 atoms Performance: 2.785 ns/day, 8.618 hours/ns, 32.232 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.751 | 30.751 | 30.751 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078403 | 0.078403 | 0.078403 | 0.0 | 0.25 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.52 Other | | 0.03389 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 945930 ave 945930 max 945930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 945930 Ave neighs/atom = 472.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.682963022952, Press = 0.147884027286336 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17478.405 -17478.405 -17561.424 -17561.424 321.29288 321.29288 31496.381 31496.381 -61.013198 -61.013198 73000 -17472.702 -17472.702 -17561.498 -17561.498 343.64951 343.64951 31510.881 31510.881 -1402.026 -1402.026 Loop time of 30.9708 on 1 procs for 1000 steps with 2000 atoms Performance: 2.790 ns/day, 8.603 hours/ns, 32.288 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.697 | 30.697 | 30.697 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12838 | 0.12838 | 0.12838 | 0.0 | 0.41 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.13126 | 0.13126 | 0.13126 | 0.0 | 0.42 Other | | 0.01387 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941400 ave 941400 max 941400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941400 Ave neighs/atom = 470.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.661555427261, Press = -0.805993302195554 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17472.702 -17472.702 -17561.498 -17561.498 343.64951 343.64951 31510.881 31510.881 -1402.026 -1402.026 74000 -17475.513 -17475.513 -17559.197 -17559.197 323.8668 323.8668 31486.853 31486.853 1202.1771 1202.1771 Loop time of 32.3942 on 1 procs for 1000 steps with 2000 atoms Performance: 2.667 ns/day, 8.998 hours/ns, 30.870 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.09 | 32.09 | 32.09 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1089 | 0.1089 | 0.1089 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17107 | 0.17107 | 0.17107 | 0.0 | 0.53 Other | | 0.02386 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940764 ave 940764 max 940764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940764 Ave neighs/atom = 470.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.671324381719, Press = -0.748432932049084 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17475.513 -17475.513 -17559.197 -17559.197 323.8668 323.8668 31486.853 31486.853 1202.1771 1202.1771 75000 -17474.606 -17474.606 -17561.951 -17561.951 338.03311 338.03311 31496.323 31496.323 -13.638814 -13.638814 Loop time of 42.8635 on 1 procs for 1000 steps with 2000 atoms Performance: 2.016 ns/day, 11.907 hours/ns, 23.330 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.569 | 42.569 | 42.569 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04887 | 0.04887 | 0.04887 | 0.0 | 0.11 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.232 | 0.232 | 0.232 | 0.0 | 0.54 Other | | 0.014 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941734 ave 941734 max 941734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941734 Ave neighs/atom = 470.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.655285936741, Press = -0.118379171932967 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17474.606 -17474.606 -17561.951 -17561.951 338.03311 338.03311 31496.323 31496.323 -13.638814 -13.638814 76000 -17476.077 -17476.077 -17560.537 -17560.537 326.87092 326.87092 31536.467 31536.467 -4112.4611 -4112.4611 Loop time of 46.2867 on 1 procs for 1000 steps with 2000 atoms Performance: 1.867 ns/day, 12.857 hours/ns, 21.604 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.849 | 45.849 | 45.849 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16959 | 0.16959 | 0.16959 | 0.0 | 0.37 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21384 | 0.21384 | 0.21384 | 0.0 | 0.46 Other | | 0.05435 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941134 ave 941134 max 941134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941134 Ave neighs/atom = 470.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.650792091846, Press = -1.06210162361614 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17476.077 -17476.077 -17560.537 -17560.537 326.87092 326.87092 31536.467 31536.467 -4112.4611 -4112.4611 77000 -17474.425 -17474.425 -17559.474 -17559.474 329.14622 329.14622 31476.487 31476.487 2283.1136 2283.1136 Loop time of 45.8711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.884 ns/day, 12.742 hours/ns, 21.800 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.404 | 45.404 | 45.404 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10944 | 0.10944 | 0.10944 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32357 | 0.32357 | 0.32357 | 0.0 | 0.71 Other | | 0.03422 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940184 ave 940184 max 940184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940184 Ave neighs/atom = 470.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.655122179378, Press = -1.34755083041647 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17474.425 -17474.425 -17559.474 -17559.474 329.14622 329.14622 31476.487 31476.487 2283.1136 2283.1136 78000 -17472.02 -17472.02 -17558.655 -17558.655 335.2841 335.2841 31481.807 31481.807 1919.5692 1919.5692 Loop time of 45.2944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.908 ns/day, 12.582 hours/ns, 22.078 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 | 44.82 | 44.82 | 44.82 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20609 | 0.20609 | 0.20609 | 0.0 | 0.46 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2338 | 0.2338 | 0.2338 | 0.0 | 0.52 Other | | 0.0344 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942118 ave 942118 max 942118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942118 Ave neighs/atom = 471.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.677093804062, Press = 0.102614657795751 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17472.02 -17472.02 -17558.655 -17558.655 335.2841 335.2841 31481.807 31481.807 1919.5692 1919.5692 79000 -17475.702 -17475.702 -17561.711 -17561.711 332.86581 332.86581 31510.658 31510.658 -1523.6037 -1523.6037 Loop time of 47.485 on 1 procs for 1000 steps with 2000 atoms Performance: 1.820 ns/day, 13.190 hours/ns, 21.059 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.158 | 47.158 | 47.158 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.32 Other | | 0.01406 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943368 ave 943368 max 943368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943368 Ave neighs/atom = 471.684 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.700045529185, Press = -0.422566421330513 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17475.702 -17475.702 -17561.711 -17561.711 332.86581 332.86581 31510.658 31510.658 -1523.6037 -1523.6037 80000 -17472.991 -17472.991 -17559.709 -17559.709 335.60529 335.60529 31504.07 31504.07 -537.21822 -537.21822 Loop time of 45.4573 on 1 procs for 1000 steps with 2000 atoms Performance: 1.901 ns/day, 12.627 hours/ns, 21.999 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.079 | 45.079 | 45.079 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10959 | 0.10959 | 0.10959 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23363 | 0.23363 | 0.23363 | 0.0 | 0.51 Other | | 0.03486 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940094 ave 940094 max 940094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940094 Ave neighs/atom = 470.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.748957905556, Press = -0.700433044467988 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17472.991 -17472.991 -17559.709 -17559.709 335.60529 335.60529 31504.07 31504.07 -537.21822 -537.21822 81000 -17476.441 -17476.441 -17562.35 -17562.35 332.4746 332.4746 31493.999 31493.999 150.37637 150.37637 Loop time of 46.8167 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.005 hours/ns, 21.360 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.458 | 46.458 | 46.458 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13937 | 0.13937 | 0.13937 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19318 | 0.19318 | 0.19318 | 0.0 | 0.41 Other | | 0.02649 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942494 ave 942494 max 942494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942494 Ave neighs/atom = 471.247 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74271310728, Press = -0.804546460679357 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17476.441 -17476.441 -17562.35 -17562.35 332.4746 332.4746 31493.999 31493.999 150.37637 150.37637 82000 -17469.685 -17469.685 -17557.423 -17557.423 339.55472 339.55472 31485.276 31485.276 1716.9672 1716.9672 Loop time of 46.1133 on 1 procs for 1000 steps with 2000 atoms Performance: 1.874 ns/day, 12.809 hours/ns, 21.686 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.757 | 45.757 | 45.757 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079005 | 0.079005 | 0.079005 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2333 | 0.2333 | 0.2333 | 0.0 | 0.51 Other | | 0.04424 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 939942 ave 939942 max 939942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939942 Ave neighs/atom = 469.971 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751509647178, Press = -0.65100552493139 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17469.685 -17469.685 -17557.423 -17557.423 339.55472 339.55472 31485.276 31485.276 1716.9672 1716.9672 83000 -17473.358 -17473.358 -17558.83 -17558.83 330.7857 330.7857 31477.386 31477.386 2304.9381 2304.9381 Loop time of 46.6776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.851 ns/day, 12.966 hours/ns, 21.424 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.401 | 46.401 | 46.401 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049391 | 0.049391 | 0.049391 | 0.0 | 0.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19319 | 0.19319 | 0.19319 | 0.0 | 0.41 Other | | 0.03431 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943220 ave 943220 max 943220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943220 Ave neighs/atom = 471.61 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785465683122, Press = 0.40266129859993 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17473.358 -17473.358 -17558.83 -17558.83 330.7857 330.7857 31477.386 31477.386 2304.9381 2304.9381 84000 -17470.893 -17470.893 -17558.485 -17558.485 338.99123 338.99123 31537.964 31537.964 -3884.1216 -3884.1216 Loop time of 46.7444 on 1 procs for 1000 steps with 2000 atoms Performance: 1.848 ns/day, 12.985 hours/ns, 21.393 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.356 | 46.356 | 46.356 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 0.21 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25376 | 0.25376 | 0.25376 | 0.0 | 0.54 Other | | 0.03423 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942044 ave 942044 max 942044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942044 Ave neighs/atom = 471.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.780774614608, Press = -0.186742544574702 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17470.893 -17470.893 -17558.485 -17558.485 338.99123 338.99123 31537.964 31537.964 -3884.1216 -3884.1216 85000 -17476.652 -17476.652 -17559.976 -17559.976 322.46978 322.46978 31505.801 31505.801 -937.24915 -937.24915 Loop time of 46.2293 on 1 procs for 1000 steps with 2000 atoms Performance: 1.869 ns/day, 12.841 hours/ns, 21.631 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.842 | 45.842 | 45.842 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12926 | 0.12926 | 0.12926 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20363 | 0.20363 | 0.20363 | 0.0 | 0.44 Other | | 0.05419 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 939328 ave 939328 max 939328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939328 Ave neighs/atom = 469.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.803656783704, Press = -0.866496267310838 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17476.652 -17476.652 -17559.976 -17559.976 322.46978 322.46978 31505.801 31505.801 -937.24915 -937.24915 86000 -17479.112 -17479.112 -17562.786 -17562.786 323.82901 323.82901 31491.394 31491.394 358.24749 358.24749 Loop time of 46.3992 on 1 procs for 1000 steps with 2000 atoms Performance: 1.862 ns/day, 12.889 hours/ns, 21.552 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.022 | 46.022 | 46.022 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07918 | 0.07918 | 0.07918 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2636 | 0.2636 | 0.2636 | 0.0 | 0.57 Other | | 0.03409 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 938694 ave 938694 max 938694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 938694 Ave neighs/atom = 469.347 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.813482112418, Press = -0.756817579789834 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17479.112 -17479.112 -17562.786 -17562.786 323.82901 323.82901 31491.394 31491.394 358.24749 358.24749 87000 -17472.108 -17472.108 -17560.767 -17560.767 343.12015 343.12015 31488.046 31488.046 1019.485 1019.485 Loop time of 44.7627 on 1 procs for 1000 steps with 2000 atoms Performance: 1.930 ns/day, 12.434 hours/ns, 22.340 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.421 | 44.421 | 44.421 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21391 | 0.21391 | 0.21391 | 0.0 | 0.48 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.11381 | 0.11381 | 0.11381 | 0.0 | 0.25 Other | | 0.01429 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942492 ave 942492 max 942492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942492 Ave neighs/atom = 471.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802241851736, Press = -0.462151399729776 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17472.108 -17472.108 -17560.767 -17560.767 343.12015 343.12015 31488.046 31488.046 1019.485 1019.485 88000 -17475.863 -17475.863 -17560.553 -17560.553 327.75997 327.75997 31507.342 31507.342 -1074.9947 -1074.9947 Loop time of 45.6491 on 1 procs for 1000 steps with 2000 atoms Performance: 1.893 ns/day, 12.680 hours/ns, 21.906 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.222 | 45.222 | 45.222 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069366 | 0.069366 | 0.069366 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32291 | 0.32291 | 0.32291 | 0.0 | 0.71 Other | | 0.03443 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940606 ave 940606 max 940606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940606 Ave neighs/atom = 470.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82563895136, Press = 0.389594185345123 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17475.863 -17475.863 -17560.553 -17560.553 327.75997 327.75997 31507.342 31507.342 -1074.9947 -1074.9947 89000 -17474.209 -17474.209 -17560.612 -17560.612 334.38734 334.38734 31535.168 31535.168 -3954.5267 -3954.5267 Loop time of 45.7465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.889 ns/day, 12.707 hours/ns, 21.860 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.208 | 45.208 | 45.208 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15044 | 0.15044 | 0.15044 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35373 | 0.35373 | 0.35373 | 0.0 | 0.77 Other | | 0.03452 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940730 ave 940730 max 940730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940730 Ave neighs/atom = 470.365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869268489766, Press = -0.854941221966318 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17474.209 -17474.209 -17560.612 -17560.612 334.38734 334.38734 31535.168 31535.168 -3954.5267 -3954.5267 90000 -17476.395 -17476.395 -17562.99 -17562.99 335.13264 335.13264 31484.662 31484.662 1093.4373 1093.4373 Loop time of 45.9843 on 1 procs for 1000 steps with 2000 atoms Performance: 1.879 ns/day, 12.773 hours/ns, 21.747 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.587 | 45.587 | 45.587 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16936 | 0.16936 | 0.16936 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21401 | 0.21401 | 0.21401 | 0.0 | 0.47 Other | | 0.01417 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 939134 ave 939134 max 939134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 939134 Ave neighs/atom = 469.567 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842182532067, Press = -0.82182468166932 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17476.395 -17476.395 -17562.99 -17562.99 335.13264 335.13264 31484.662 31484.662 1093.4373 1093.4373 91000 -17473.827 -17473.827 -17559.499 -17559.499 331.56089 331.56089 31490.046 31490.046 953.81265 953.81265 Loop time of 47.4487 on 1 procs for 1000 steps with 2000 atoms Performance: 1.821 ns/day, 13.180 hours/ns, 21.075 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.972 | 46.972 | 46.972 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17903 | 0.17903 | 0.17903 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24366 | 0.24366 | 0.24366 | 0.0 | 0.51 Other | | 0.05447 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940718 ave 940718 max 940718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940718 Ave neighs/atom = 470.359 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838148055653, Press = -0.297624318732427 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17473.827 -17473.827 -17559.499 -17559.499 331.56089 331.56089 31490.046 31490.046 953.81265 953.81265 92000 -17475.458 -17475.458 -17560.546 -17560.546 329.29648 329.29648 31506.474 31506.474 -863.62185 -863.62185 Loop time of 46.6034 on 1 procs for 1000 steps with 2000 atoms Performance: 1.854 ns/day, 12.945 hours/ns, 21.458 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.277 | 46.277 | 46.277 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089117 | 0.089117 | 0.089117 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22289 | 0.22289 | 0.22289 | 0.0 | 0.48 Other | | 0.01422 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940060 ave 940060 max 940060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940060 Ave neighs/atom = 470.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.842971188874, Press = -0.345439043538233 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17475.458 -17475.458 -17560.546 -17560.546 329.29648 329.29648 31506.474 31506.474 -863.62185 -863.62185 93000 -17472.164 -17472.164 -17559.453 -17559.453 337.81685 337.81685 31520.098 31520.098 -2118.2939 -2118.2939 Loop time of 47.0901 on 1 procs for 1000 steps with 2000 atoms Performance: 1.835 ns/day, 13.081 hours/ns, 21.236 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.647 | 46.647 | 46.647 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12935 | 0.12935 | 0.12935 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28984 | 0.28984 | 0.28984 | 0.0 | 0.62 Other | | 0.02417 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942892 ave 942892 max 942892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942892 Ave neighs/atom = 471.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870622871394, Press = -1.05955194898336 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17472.164 -17472.164 -17559.453 -17559.453 337.81685 337.81685 31520.098 31520.098 -2118.2939 -2118.2939 94000 -17475.006 -17475.006 -17560.757 -17560.757 331.86507 331.86507 31467.891 31467.891 3188.2109 3188.2109 Loop time of 47.58 on 1 procs for 1000 steps with 2000 atoms Performance: 1.816 ns/day, 13.217 hours/ns, 21.017 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.182 | 47.182 | 47.182 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21372 | 0.21372 | 0.21372 | 0.0 | 0.45 Other | | 0.03422 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 940530 ave 940530 max 940530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 940530 Ave neighs/atom = 470.265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874487554815, Press = -0.898514336735021 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17475.006 -17475.006 -17560.757 -17560.757 331.86507 331.86507 31467.891 31467.891 3188.2109 3188.2109 95000 -17475.784 -17475.784 -17562.68 -17562.68 336.29719 336.29719 31473.474 31473.474 2289.5903 2289.5903 Loop time of 44.9026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.924 ns/day, 12.473 hours/ns, 22.270 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.614 | 44.614 | 44.614 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069103 | 0.069103 | 0.069103 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.205 | 0.205 | 0.205 | 0.0 | 0.46 Other | | 0.01447 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 946170 ave 946170 max 946170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 946170 Ave neighs/atom = 473.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909823417097, Press = 0.189568307259556 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17475.784 -17475.784 -17562.68 -17562.68 336.29719 336.29719 31473.474 31473.474 2289.5903 2289.5903 96000 -17471.259 -17471.259 -17559.929 -17559.929 343.16145 343.16145 31522.132 31522.132 -2308.6636 -2308.6636 Loop time of 45.9205 on 1 procs for 1000 steps with 2000 atoms Performance: 1.882 ns/day, 12.756 hours/ns, 21.777 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.584 | 45.584 | 45.584 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.24 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17308 | 0.17308 | 0.17308 | 0.0 | 0.38 Other | | 0.05428 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942184 ave 942184 max 942184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942184 Ave neighs/atom = 471.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.924280890266, Press = -0.388068590760221 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17471.259 -17471.259 -17559.929 -17559.929 343.16145 343.16145 31522.132 31522.132 -2308.6636 -2308.6636 97000 -17474.782 -17474.782 -17562.094 -17562.094 337.9095 337.9095 31504.816 31504.816 -881.09929 -881.09929 Loop time of 44.8646 on 1 procs for 1000 steps with 2000 atoms Performance: 1.926 ns/day, 12.462 hours/ns, 22.289 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.487 | 44.487 | 44.487 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14952 | 0.14952 | 0.14952 | 0.0 | 0.33 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.19386 | 0.19386 | 0.19386 | 0.0 | 0.43 Other | | 0.03424 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941490 ave 941490 max 941490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941490 Ave neighs/atom = 470.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.934423264408, Press = -0.582992989917027 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17474.782 -17474.782 -17562.094 -17562.094 337.9095 337.9095 31504.816 31504.816 -881.09929 -881.09929 98000 -17476.198 -17476.198 -17560.97 -17560.97 328.07666 328.07666 31499.778 31499.778 -313.67271 -313.67271 Loop time of 45.6434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.893 ns/day, 12.679 hours/ns, 21.909 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.284 | 45.284 | 45.284 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069208 | 0.069208 | 0.069208 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25328 | 0.25328 | 0.25328 | 0.0 | 0.55 Other | | 0.03689 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941768 ave 941768 max 941768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941768 Ave neighs/atom = 470.884 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.946377117186, Press = -0.620687438855262 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17476.198 -17476.198 -17560.97 -17560.97 328.07666 328.07666 31499.778 31499.778 -313.67271 -313.67271 99000 -17475.154 -17475.154 -17561.631 -17561.631 334.67549 334.67549 31501.696 31501.696 -460.795 -460.795 Loop time of 46.5307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.925 hours/ns, 21.491 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.033 | 46.033 | 46.033 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16931 | 0.16931 | 0.16931 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.31401 | 0.31401 | 0.31401 | 0.0 | 0.67 Other | | 0.01444 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941964 ave 941964 max 941964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941964 Ave neighs/atom = 470.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.944674439254, Press = -0.649173119274446 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17475.154 -17475.154 -17561.631 -17561.631 334.67549 334.67549 31501.696 31501.696 -460.795 -460.795 100000 -17470.12 -17470.12 -17560.201 -17560.201 348.61968 348.61968 31499.074 31499.074 115.00663 115.00663 Loop time of 46.8268 on 1 procs for 1000 steps with 2000 atoms Performance: 1.845 ns/day, 13.007 hours/ns, 21.355 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.48 | 46.48 | 46.48 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069131 | 0.069131 | 0.069131 | 0.0 | 0.15 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24304 | 0.24304 | 0.24304 | 0.0 | 0.52 Other | | 0.03415 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941980 ave 941980 max 941980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941980 Ave neighs/atom = 470.99 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.979194697587, Press = -0.497103669543789 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17470.12 -17470.12 -17560.201 -17560.201 348.61968 348.61968 31499.074 31499.074 115.00663 115.00663 101000 -17476.125 -17476.125 -17561.287 -17561.287 329.58871 329.58871 31507.141 31507.141 -993.86356 -993.86356 Loop time of 44.9789 on 1 procs for 1000 steps with 2000 atoms Performance: 1.921 ns/day, 12.494 hours/ns, 22.233 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 | 44.683 | 44.683 | 44.683 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10884 | 0.10884 | 0.10884 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13261 | 0.13261 | 0.13261 | 0.0 | 0.29 Other | | 0.05431 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 943872 ave 943872 max 943872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 943872 Ave neighs/atom = 471.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.986032706618, Press = -0.456661496758906 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17476.125 -17476.125 -17561.287 -17561.287 329.58871 329.58871 31507.141 31507.141 -993.86356 -993.86356 102000 -17474.012 -17474.012 -17561.405 -17561.405 338.21976 338.21976 31524.43 31524.43 -2869.6445 -2869.6445 Loop time of 45.5199 on 1 procs for 1000 steps with 2000 atoms Performance: 1.898 ns/day, 12.644 hours/ns, 21.968 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.212 | 45.212 | 45.212 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.33 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.13073 | 0.13073 | 0.13073 | 0.0 | 0.29 Other | | 0.02731 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941314 ave 941314 max 941314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941314 Ave neighs/atom = 470.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.96821068032, Press = -0.786404701737595 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17474.012 -17474.012 -17561.405 -17561.405 338.21976 338.21976 31524.43 31524.43 -2869.6445 -2869.6445 103000 -17478.042 -17478.042 -17562.402 -17562.402 326.48179 326.48179 31483.918 31483.918 1198.4925 1198.4925 Loop time of 45.8708 on 1 procs for 1000 steps with 2000 atoms Performance: 1.884 ns/day, 12.742 hours/ns, 21.800 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.553 | 45.553 | 45.553 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14943 | 0.14943 | 0.14943 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.33 Other | | 0.01468 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 942094 ave 942094 max 942094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 942094 Ave neighs/atom = 471.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943181928784, Press = -1.10420185197571 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17478.042 -17478.042 -17562.402 -17562.402 326.48179 326.48179 31483.918 31483.918 1198.4925 1198.4925 104000 -17474.842 -17474.842 -17560.782 -17560.782 332.5967 332.5967 31455.092 31455.092 4489.5598 4489.5598 Loop time of 46.0167 on 1 procs for 1000 steps with 2000 atoms Performance: 1.878 ns/day, 12.782 hours/ns, 21.731 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.633 | 45.633 | 45.633 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18616 | 0.18616 | 0.18616 | 0.0 | 0.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18316 | 0.18316 | 0.18316 | 0.0 | 0.40 Other | | 0.01402 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 941588 ave 941588 max 941588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 941588 Ave neighs/atom = 470.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.939880222141, Press = -0.345875507571324 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.044 | 7.044 | 7.044 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17474.842 -17474.842 -17560.782 -17560.782 332.5967 332.5967 31455.092 31455.092 4489.5598 4489.5598 105000 -17474.91 -17474.91 -17559.866 -17559.866 328.78519 328.78519 31491.076 31491.076 729.46801 729.46801 Loop time of 44.8617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.926 ns/day, 12.462 hours/ns, 22.291 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.375 | 44.375 | 44.375 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14903 | 0.14903 | 0.14903 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2435 | 0.2435 | 0.2435 | 0.0 | 0.54 Other | | 0.09434 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 944820 ave 944820 max 944820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 944820 Ave neighs/atom = 472.41 Neighbor list builds = 0 Dangerous builds = 0 31497.1883493253 LAMMPS calculation completed