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 = 3.52 3.52 3.52 Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0205522 secs Initial system volume: 43614.2449558208 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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17659.852 -17659.852 -17801.046 -17801.046 273.15 273.15 43614.245 43614.245 3457.803 3457.803 1000 -17505.859 -17505.859 -17649.458 -17649.458 277.80321 277.80321 44218.478 44218.478 448.13898 448.13898 Loop time of 32.1408 on 1 procs for 1000 steps with 4000 atoms Performance: 2.688 ns/day, 8.928 hours/ns, 31.113 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 | 31.667 | 31.667 | 31.667 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32039 | 0.32039 | 0.32039 | 0.0 | 1.00 Other | | 0.04108 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17505.859 -17505.859 -17649.458 -17649.458 277.80321 277.80321 44218.478 44218.478 448.13898 448.13898 2000 -17517.919 -17517.919 -17660.602 -17660.602 276.02869 276.02869 44223.051 44223.051 -1320.9473 -1320.9473 Loop time of 32.0354 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.899 hours/ns, 31.215 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 | 31.512 | 31.512 | 31.512 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17272 | 0.17272 | 0.17272 | 0.0 | 0.54 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32882 | 0.32882 | 0.32882 | 0.0 | 1.03 Other | | 0.02161 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 684636 ave 684636 max 684636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684636 Ave neighs/atom = 171.159 Neighbor list builds = 0 Dangerous builds = 0 flag: Tememp = 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17538.763 -17538.763 -17671.124 -17671.124 256.06231 256.06231 44153.242 44153.242 -261.80352 -261.80352 3000 -17534.562 -17534.562 -17667.34 -17667.34 256.8676 256.8676 44185.42 44185.42 -1043.4631 -1043.4631 Loop time of 32.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.655 ns/day, 9.040 hours/ns, 30.729 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.979 | 31.979 | 31.979 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11212 | 0.11212 | 0.11212 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42966 | 0.42966 | 0.42966 | 0.0 | 1.32 Other | | 0.02149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 689288 ave 689288 max 689288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689288 Ave neighs/atom = 172.322 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17534.562 -17534.562 -17667.34 -17667.34 256.8676 256.8676 44185.42 44185.42 -1043.4631 -1043.4631 4000 -17535.586 -17535.586 -17668.086 -17668.086 256.33047 256.33047 44168.398 44168.398 -428.25864 -428.25864 Loop time of 32.5892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.651 ns/day, 9.053 hours/ns, 30.685 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 | 32.108 | 32.108 | 32.108 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092414 | 0.092414 | 0.092414 | 0.0 | 0.28 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.3375 | 0.3375 | 0.3375 | 0.0 | 1.04 Other | | 0.05139 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688294 ave 688294 max 688294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688294 Ave neighs/atom = 172.073 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) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17535.586 -17535.586 -17668.086 -17668.086 256.33047 256.33047 44168.398 44168.398 -428.25864 -428.25864 5000 -17536.674 -17536.674 -17668.216 -17668.216 254.47756 254.47756 44193.987 44193.987 -1551.0086 -1551.0086 Loop time of 32.2057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.683 ns/day, 8.946 hours/ns, 31.050 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.795 | 31.795 | 31.795 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18259 | 0.18259 | 0.18259 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38798 | 0.38798 | 0.38798 | 0.0 | 1.20 Other | | 0.0612 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 684398 ave 684398 max 684398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684398 Ave neighs/atom = 171.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.328557009756, Press = 327.751121611481 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17493.838 -17493.838 -17644.751 -17644.751 291.95267 291.95267 44221.342 44221.342 1171.9836 1171.9836 6000 -17492.416 -17492.416 -17643.584 -17643.584 292.44497 292.44497 44202.29 44202.29 2118.772 2118.772 Loop time of 32.9091 on 1 procs for 1000 steps with 4000 atoms Performance: 2.625 ns/day, 9.141 hours/ns, 30.387 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 | 32.361 | 32.361 | 32.361 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39401 | 0.39401 | 0.39401 | 0.0 | 1.20 Other | | 0.04143 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 684340 ave 684340 max 684340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684340 Ave neighs/atom = 171.085 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.650774267795, Press = 50.8511281654817 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17492.416 -17492.416 -17643.584 -17643.584 292.44497 292.44497 44202.29 44202.29 2118.772 2118.772 7000 -17495.207 -17495.207 -17646.155 -17646.155 292.01951 292.01951 44195.628 44195.628 2022.1486 2022.1486 Loop time of 32.8185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.116 hours/ns, 30.471 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 | 32.202 | 32.202 | 32.202 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39286 | 0.39286 | 0.39286 | 0.0 | 1.20 Other | | 0.08114 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 684612 ave 684612 max 684612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684612 Ave neighs/atom = 171.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.200797898641, Press = 20.4402030498556 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17495.207 -17495.207 -17646.155 -17646.155 292.01951 292.01951 44195.628 44195.628 2022.1486 2022.1486 8000 -17493.518 -17493.518 -17646.544 -17646.544 296.03843 296.03843 44223.605 44223.605 890.32804 890.32804 Loop time of 37.154 on 1 procs for 1000 steps with 4000 atoms Performance: 2.325 ns/day, 10.321 hours/ns, 26.915 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.437 | 36.437 | 36.437 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13243 | 0.13243 | 0.13243 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52292 | 0.52292 | 0.52292 | 0.0 | 1.41 Other | | 0.06139 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 684660 ave 684660 max 684660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684660 Ave neighs/atom = 171.165 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.799955053353, Press = 9.63282297543979 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17493.518 -17493.518 -17646.544 -17646.544 296.03843 296.03843 44223.605 44223.605 890.32804 890.32804 9000 -17491.497 -17491.497 -17644.435 -17644.435 295.87023 295.87023 44234.017 44234.017 769.87262 769.87262 Loop time of 39.2391 on 1 procs for 1000 steps with 4000 atoms Performance: 2.202 ns/day, 10.900 hours/ns, 25.485 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.424 | 38.424 | 38.424 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16316 | 0.16316 | 0.16316 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.57025 | 0.57025 | 0.57025 | 0.0 | 1.45 Other | | 0.08138 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 684310 ave 684310 max 684310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684310 Ave neighs/atom = 171.077 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.209444417776, Press = 3.97079894149768 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17491.497 -17491.497 -17644.435 -17644.435 295.87023 295.87023 44234.017 44234.017 769.87262 769.87262 10000 -17491.9 -17491.9 -17642.318 -17642.318 290.99215 290.99215 44242.998 44242.998 674.34737 674.34737 Loop time of 38.7744 on 1 procs for 1000 steps with 4000 atoms Performance: 2.228 ns/day, 10.771 hours/ns, 25.790 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.026 | 38.026 | 38.026 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17104 | 0.17104 | 0.17104 | 0.0 | 0.44 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.49555 | 0.49555 | 0.49555 | 0.0 | 1.28 Other | | 0.0814 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 684026 ave 684026 max 684026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684026 Ave neighs/atom = 171.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.002802684729, Press = 0.549628516124863 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17491.9 -17491.9 -17642.318 -17642.318 290.99215 290.99215 44242.998 44242.998 674.34737 674.34737 11000 -17496.795 -17496.795 -17647.558 -17647.558 291.66212 291.66212 44231.34 44231.34 379.9763 379.9763 Loop time of 37.2344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.320 ns/day, 10.343 hours/ns, 26.857 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.638 | 36.638 | 36.638 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13291 | 0.13291 | 0.13291 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44256 | 0.44256 | 0.44256 | 0.0 | 1.19 Other | | 0.02105 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 683802 ave 683802 max 683802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683802 Ave neighs/atom = 170.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.007970803258, Press = 0.35952656604447 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17496.795 -17496.795 -17647.558 -17647.558 291.66212 291.66212 44231.34 44231.34 379.9763 379.9763 12000 -17494.214 -17494.214 -17645.525 -17645.525 292.72092 292.72092 44224.04 44224.04 977.90006 977.90006 Loop time of 37.719 on 1 procs for 1000 steps with 4000 atoms Performance: 2.291 ns/day, 10.477 hours/ns, 26.512 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.082 | 37.082 | 37.082 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098756 | 0.098756 | 0.098756 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47655 | 0.47655 | 0.47655 | 0.0 | 1.26 Other | | 0.06135 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 680602 ave 680602 max 680602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680602 Ave neighs/atom = 170.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.047036451391, Press = 1.40155838190648 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17471.781 -17471.781 -17636.036 -17636.036 317.76157 317.76157 44280.616 44280.616 370.37398 370.37398 13000 -17470.885 -17470.885 -17632.279 -17632.279 312.22713 312.22713 44245.208 44245.208 2285.7823 2285.7823 Loop time of 38.8868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.802 hours/ns, 25.716 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.269 | 38.269 | 38.269 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092648 | 0.092648 | 0.092648 | 0.0 | 0.24 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.40394 | 0.40394 | 0.40394 | 0.0 | 1.04 Other | | 0.1214 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 681592 ave 681592 max 681592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681592 Ave neighs/atom = 170.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.04082269897, Press = -7.26085674851574 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17470.885 -17470.885 -17632.279 -17632.279 312.22713 312.22713 44245.208 44245.208 2285.7823 2285.7823 14000 -17475.029 -17475.029 -17637.817 -17637.817 314.92419 314.92419 44313.984 44313.984 -1195.9003 -1195.9003 Loop time of 38.9969 on 1 procs for 1000 steps with 4000 atoms Performance: 2.216 ns/day, 10.832 hours/ns, 25.643 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.239 | 38.239 | 38.239 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15225 | 0.15225 | 0.15225 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.56408 | 0.56408 | 0.56408 | 0.0 | 1.45 Other | | 0.04118 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 683104 ave 683104 max 683104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683104 Ave neighs/atom = 170.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.086259839606, Press = -10.2034568146001 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp vtal Volume v_V_metal Press v_P_metal 14000 -17498.333 -17498.333 -17646.314 -17646.314 286.2795 286.2795 44214.833 44214.833 1183.2972 1183.2972 15000 -17492.492 -17492.492 -17644.498 -17644.498 294.06577 294.06577 44242.011 44242.011 411.61113 411.61113 Loop time of 37.79 on 1 procs for 1000 steps with 4000 atoms Performance: 2.286 ns/day, 10.497 hours/ns, 26.462 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.222 | 37.222 | 37.222 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20328 | 0.20328 | 0.20328 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34319 | 0.34319 | 0.34319 | 0.0 | 0.91 Other | | 0.02125 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 684650 ave 684650 max 684650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 684650 Ave neighs/atom = 171.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780280779838, Press = -1.49243104680831 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17492.492 -17492.492 -17644.498 -17644.498 294.06577 294.06577 44242.011 44242.011 411.61113 411.61113 16000 -17493.333 -17493.333 -17642.807 -17642.807 289.16766 289.16766 44236.791 44236.791 812.97287 812.97287 Loop time of 36.2202 on 1 procs for 1000 steps with 4000 atoms Performance: 2.385 ns/day, 10.061 hours/ns, 27.609 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.642 | 35.642 | 35.642 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19317 | 0.19317 | 0.19317 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32403 | 0.32403 | 0.32403 | 0.0 | 0.89 Other | | 0.06134 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 683792 ave 683792 max 683792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 683792 Ave neighs/atom = 170.948 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.944455214108, Press = -0.446974859004234 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17493.333 -17493.333 -17642.807 -17642.807 289.16766 289.16766 44236.791 44236.791 812.97287 812.97287 17000 -17490.819 -17490.819 -17645.08 -17645.08 298.42871 298.42871 44231.431 44231.431 803.04602 803.04602 Loop time of 35.4355 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.843 hours/ns, 28.220 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.687 | 34.687 | 34.687 | 0.0 | 97.897.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5638 | 0.5638 | 0.5638 | 0.0 | 1.61 Other | | 0.06129 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 681656 ave 681656 max 681656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681656 Ave neighs/atom = 170.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.19471252948, Press = -1.42168117982297 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17467.304 -17467.304 -17630.938 -17630.938 316.56114 316.56114 44294.108 44294.108 605.13031 605.13031 18000 -17472.135 -17472.135 -17632.829 -17632.829 310.87455 310.87455 44294.757 44294.757 205.02252 205.02252 Loop time of 35.0831 on 1 procs for 1000 steps with 4000 atoms Performance: 2.463 ns/day, 9.745 hours/ns, 28.504 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.391 | 34.391 | 34.391 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14602 | 0.14602 | 0.14602 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50463 | 0.50463 | 0.50463 | 0.0 | 1.44 Other | | 0.04138 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 681106 ave 681106 max 681106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681106 Ave neighs/atom = 170.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.16543014321, Press = -0.403161522149334 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17472.135 -17472.135 -17632.829 -17632.829 310.87455 310.87455 44294.757 44294.757 205.02252 205.02252 19000 -17470.63 -17470.63 -17632.86 -17632.86 313.84564 313.84564 44318.441 44318.441 -723.42752 -723.42752 Loop time of 33.8594 on 1 procs for 1000 steps with 4000 atoms Performance: 2.552 ns/day, 9.405 hours/ns, 29.534 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 | 33.322 | 33.322 | 33.322 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11246 | 0.11246 | 0.11246 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36319 | 0.36319 | 0.36319 | 0.0 | 1.07 Other | | 0.06133 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 681342 ave 681342 max 681342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681342 Ave neighs/atom = 170.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.103994813963, Press = -2.54055662577704 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17470.63 -17470.63 -17632.86 -17632.86 313.84564 313.84564 44318.441 44318.441 -723.42752 -723.42752 20000 -17476.924 -17476.924 -17636.057 -17636.057 307.85217 307.85217 44330.647 44330.647 -1730.037 -1730.037 Loop time of 33.518 on 1 procs for 1000 steps with 4000 atoms Performance: 2.578 ns/day, 9.311 hours/ns, 29.835 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 | 32.982 | 32.982 | 32.982 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11206 | 0.11206 | 0.11206 | 0.0 | 0.33 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38315 | 0.38315 | 0.38315 | 0.0 | 1.14 Other | | 0.04097 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 680924 ave 680924 max 680924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680924 Ave neighs/atom = 170.231 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.99980934334, Press = -0.317185014493361 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17476.924 -17476.924 -17636.057 -17636.057 307.85217 307.85217 44330.647 44330.647 -1730.037 -1730.037 21000 -17474.44 -17474.44 -17635.787 -17635.787 312.13539 312.13539 44271.208 44271.208 722.02708 722.02708 Loop time of 33.8025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.556 ns/day, 9.390 hours/ns, 29.584 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 | 33.345 | 33.345 | 33.345 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28237 | 0.28237 | 0.28237 | 0.0 | 0.84 Other | | 0.02105 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 681098 ave 681098 max 681098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681098 Ave neighs/atom = 170.274 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.992464065398, Press = 1.56802590800265 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17474.44 -17474.44 -17635.787 -17635.787 312.13539 312.13539 44271.208 44271.208 722.02708 722.02708 22000 -17464.001 -17464.001 -17630.681 -17630.681 322.45525 322.45525 44258.832 44258.832 2102.7816 2102.7816 Loop time of 34.6287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.495 ns/day, 9.619 hours/ns, 28.878 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 | 33.921 | 33.921 | 33.921 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10128 | 0.10128 | 0.10128 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.52496 | 0.52496 | 0.52496 | 0.0 | 1.52 Other | | 0.0814 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 682830 ave 682830 max 682830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 682830 Ave neighs/atom = 170.708 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.065405970412, Press = -1.60369350409002 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17464.001 -17464.001 -17630.681 -17630.681 322.45525 322.45525 44258.832 44258.832 2102.7816 2102.7816 23000 -17474.336 -17474.336 -17634.409 -17634.409 309.67307 309.67307 44281.117 44281.117 499.15449 499.15449 Loop time of 34.2525 on 1 procs for 1000 steps with 4000 atoms Performance: 2.522 ns/day, 9.515 hours/ns, 29.195 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 | 33.628 | 33.628 | 33.628 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11049 | 0.11049 | 0.11049 | 0.0 | 0.32 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.47345 | 0.47345 | 0.47345 | 0.0 | 1.38 Other | | 0.0408 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 681832 ave 681832 max 681832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681832 Ave neighs/atom = 170.458 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131329940014, Press = -6.21583390947982 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17474.336 -17474.336 -17634.409 -17634.409 309.67307 309.67307 44281.117 44281.117 499.15449 499.15449 24000 -17472.821 -17472.821 -17633.457 -17633.457 310.76095 310.76095 44316.193 44316.193 -773.67286 -773.67286 Loop time of 34.3836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.513 ns/day, 9.551 hours/ns, 29.084 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.76 | 33.76 | 33.76 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09215 | 0.09215 | 0.09215 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47032 | 0.47032 | 0.47032 | 0.0 | 1.37 Other | | 0.06123 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 00 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 686992 ave 686992 max 686992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686992 Ave neighs/atom = 171.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.14405087703, Press = 3.5905005723327 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17512.505 -17512.505 -17653.966 -17653.966 273.66638 273.66638 44197.887 44197.887 599.00455 599.00455 25000 -17517.122 -17517.122 -17659.352 -17659.352 275.15315 275.15315 44203.971 44203.971 -396.67965 -396.67965 Loop time of 33.9868 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.441 hours/ns, 29.423 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 | 33.309 | 33.309 | 33.309 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13266 | 0.13266 | 0.13266 | 0.0 | 0.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.50385 | 0.50385 | 0.50385 | 0.0 | 1.48 Other | | 0.04152 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 685858 ave 685858 max 685858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 685858 Ave neighs/atom = 171.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.101724223606, Press = 2.34085594642135 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17517.122 -17517.122 -17659.352 -17659.352 275.15315 275.15315 44203.971 44203.971 -396.67965 -396.67965 26000 -17514.675 -17514.675 -17655.383 -17655.383 272.20881 272.20881 44207.86 44207.86 -13.650721 -13.650721 Loop time of 37.9248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.278 ns/day, 10.535 hours/ns, 26.368 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.166 | 37.166 | 37.166 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09252 | 0.09252 | 0.09252 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.60508 | 0.60508 | 0.60508 | 0.0 | 1.60 Other | | 0.06158 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 686406 ave 686406 max 686406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686406 Ave neighs/atom = 171.601 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.083004293082, Press = 3.48680471661874 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17514.675 -17514.675 -17655.383 -17655.383 272.20881 272.20881 44207.86 44207.86 -13.650721 -13.650721 27000 3 27000 -17475.182 -17475.182 -17637.055 -17637.055 313.15603 313.15603 44295.982 44295.982 -465.98015 -465.98015 Loop time of 38.4991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.244 ns/day, 10.694 hours/ns, 25.975 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.635 | 37.635 | 37.635 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17295 | 0.17295 | 0.17295 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56475 | 0.56475 | 0.56475 | 0.0 | 1.47 Other | | 0.1259 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 682768 ave 682768 max 682768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 682768 Ave neighs/atom = 170.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.902995272581, Press = -3.86126462055616 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17475.182 -17475.182 -17637.055 -17637.055 313.15603 313.15603 44295.982 44295.982 -465.98015 -465.98015 28000 -17469.378 -17469.378 -17631.978 -17631.978 314.56095 314.56095 44382.205 44382.205 -3169.9546 -3169.9546 Loop time of 38.1916 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.609 hours/ns, 26.184 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.533 | 37.533 | 37.533 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15295 | 0.15295 | 0.15295 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4845 | 0.4845 | 0.4845 | 0.0 | 1.27 Other | | 0.02113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 682448 ave 682448 max 682448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 682448 Ave neighs/atom = 170.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895980112857, Press = -0.720284148445261 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17469.378 -17469.378 -17631.978 -17631.978 314.56095 314.56095 44382.205 44382.205 -3169.9546 -3169.9546 29000 -17476 -17476 -17637.792 -17637.792 312.99792 312.99792 44295.41 44295.41 -512.23685 -512.23685 Loop time of 36.0385 on 1 procs for 1000 steps with 4000 atoms Performance: 2.397 ns/day, 10.011 hours/ns, 27.748 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.462 | 35.462 | 35.462 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11208 | 0.11208 | 0.11208 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42306 | 0.42306 | 0.42306 | 0.0 | 1.17 Other | | 0.04107 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 679638 ave 679638 max 679638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679638 Ave neighs/atom = 169.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.917304214445, Press = -0.135791723473629 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17476 -17476 -17637.792 -17637.792 312.99792 312.99792 44295.41 44295.41 -512.23685 -512.23685 30000 -17470.686 -17470.686 -17632.605 -17632.605 313.24401 313.24401 44286.402 44286.402 601.98774 601.98774 Loop time of 34.704 on 1 procs for 1000 steps with 4000 atoms Performance: 2.490 ns/day, 9.640 hours/ns, 28.815 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 | 34.133 | 34.133 | 34.133 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15933 | 0.15933 | 0.15933 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3501 | 0.3501 | 0.3501 | 0.0 | 1.01 Other | | 0.06122 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 682664 ave 682664 max 682664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 682664 Ave neighs/atom = 170.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.879400484059, Press = -0.287419093599944 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17470.686 -17470.686 -17632.605 -17632.605 313.24401 313.24401 44286.402 44286.402 601.98774 601.98774 31000 -17473.525 -17473.525 -17634.869 -17634.869 312.13003 312.13003 44287.907 44287.907 171.40841 171.40841 Loop time of 33.8072 on 1 procs for 1000 steps with 4000 atoms Performance: 2.556 ns/day, 9.391 hours/ns, 29.579 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 | 33.162 | 33.162 | 33.162 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092505 | 0.092505 | 0.092505 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51099 | 0.51099 | 0.51099 | 0.0 | 1.51 Other | | 0.04178 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 682164 ave 682164 max 682164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 682164 Ave neighs/atom = 170.541 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.857306968186, Press = -1.07332339284795 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17473.525 -17473.525 -17634.869 -17634.869 312.13003 312.13003 44287.907 44287.907 171.40841 171.40841 32000 -17469.875 -17469.875 -17632.276 -17632.276 314.17553 314.17553 44279.876 44279.876 915.26971 915.26971 Loop time of 36.4494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.370 ns/day, 10.125 hours/ns, 27.435 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.926 | 35.926 | 35.926 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05378 | 0.05378 | 0.05378 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42727 | 0.42727 | 0.42727 | 0.0 | 1.17 Other | | 0.04204 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 681980 ave 681980 max 681980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681980 Ave neighs/atom = 170.495 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.831556409561, Press = -1.23263822871141 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17469.875 -17469.875 -17632.276 -17632.276 314.17553 314.17553 44279.876 44279.876 915.26971 915.26971 33000 -17473.574 -17473.574 -17633.842 -17633.842 310.04994 310.04994 44283.649 44283.649 517.03634 517.03634 Loop time of 34.555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.500 ns/day, 9.599 hours/ns, 28.939 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 | 34.057 | 34.057 | 34.057 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092055 | 0.092055 | 0.092055 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32484 | 0.32484 | 0.32484 | 0.0 | 0.94 Other | | 0.08138 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 681754 ave 681754 max 681754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681754 Ave neighs/atom = 170.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.84437362796, Press = -1.66562512011014 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17473.574 -17473.574 -17633.842 -17633.842 310.04994 310.04994 44283.649 44283.649 517.03634 517.03634 34000 -17471.045 -17471.045 -17634.745 -17634.745 316.68857 316.68857 44331.344 44331.344 -1494.8631 -1494.8631 Loop time of 33.8434 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.401 hours/ns, 29.548 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 | 33.326 | 33.326 | 33.326 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17257 | 0.17257 | 0.17257 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28335 | 0.28335 | 0.28335 | 0.0 | 0.84 Other | | 0.06109 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 682498 ave 682498 max 682498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 682498 Ave neighs/atom = 170.625 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.895902029656, Press = -1.97806875319348 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17471.045 -17471.045 -17634.745 -17634.745 316.68857 316.68857 44331.344 44331.344 -1494.8631 -1494.8631 35000 -17467.67 -17467.67 -17632.577 -17632.577 319.02409 319.02409 44350.992 44350.992 -1907.9149 -1907.9149 Loop time of 34.8232 on 1 procs for 1000 steps with 4000 atoms Performance: 2.481 ns/day, 9.673 hours/ns, 28.717 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 | 34.125 | 34.125 | 34.125 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17271 | 0.17271 | 0.17271 | 0.0 | 0.50 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43383 | 0.43383 | 0.43383 | 0.0 | 1.25 Other | | 0.09138 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 680670 ave 680670 max 680670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680670 Ave neighs/atom = 170.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 312.93176669067, Press = -0.452935458311193 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17467.67 -17467.67 -17632.577 -17632.577 319.02409 319.02409 44350.992 44350.992 -1907.9149 -1907.9149 36000 -17474.007 -17474.007 -17634.215 -17634.215 309.93464 309.93464 44290.426 44290.426 156.26375 156.26375 Loop time of 33.9118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.548 ns/day, 9.420 hours/ns, 29.488 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 | 33.342 | 33.342 | 33.342 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092595 | 0.092595 | 0.092595 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3854 | 0.3854 | 0.3854 | 0.0 | 1.14 Other | | 0.09127 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 680624 ave 680624 max 680624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68934 Ave neighs/atom = 171.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954397748944, Press = -1.01265192721282 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17535.885 -17535.885 -17665.213 -17665.213 250.19375 250.19375 44176.074 44176.074 -433.14195 -433.14195 37000 -17535.59 -17535.59 -17665.681 -17665.681 251.67047 251.67047 44144.348 44144.348 829.99292 829.99292 Loop time of 34.0166 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.449 hours/ns, 29.397 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 | 33.569 | 33.569 | 33.569 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.36 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.26356 | 0.26356 | 0.26356 | 0.0 | 0.77 Other | | 0.06127 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687632 ave 687632 max 687632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687632 Ave neighs/atom = 171.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.959711146883, Press = 0.961488684354651 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17535.59 -17535.59 -17665.681 -17665.681 251.67047 251.67047 44144.348 44144.348 829.99292 829.99292 38000 -17535.64 -17535.64 -17665.448 -17665.448 251.12215 251.12215 44161.638 44161.638 116.47125 116.47125 Loop time of 30.3526 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.946 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.845 | 29.845 | 29.845 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35474 | 0.35474 | 0.35474 | 0.0 | 1.17 Other | | 0.04111 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688486 ave 688486 max 688486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688486 Ave neighs/atom = 172.121 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998501423112, Press = 0.230349254147853 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17535.64 -17535.64 -17665.448 -17665.448 251.12215 251.12215 44161.638 44161.638 116.47125 116.47125 39000 -17538.865 -17538.865 -17667.535 -17667.535 248.92201 248.92201 44148.902 44148.902 307.48649 307.48649 Loop time of 27.8596 on 1 procs for 1000 steps with 4000 atoms Performance: 3.101 ns/day, 7.739 hours/ns, 35.894 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.435 | 27.435 | 27.435 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072215 | 0.072215 | 0.072215 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33096 | 0.33096 | 0.33096 | 0.0 | 1.19 Other | | 0.02116 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687988 ave 687988 max 687988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687988 Ave neighs/atom = 171.997 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994826567159, Press = -0.347916979756971 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17538.865 -17538.865 -17667.535 -17667.535 248.92201 248.92201 44148.902 44148.902 307.48649 307.48649 40000 -17536.016 -17536.016 -17668.101 -17668.101 255.5272 255.5272 44166.603 44166.603 -434.65746 -434.65746 Loop time of 30.8836 on 1 procs for 1000 steps with 4000 atoms Performance: 2.798 ns/day, 8.579 hours/ns, 32.380 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.355 | 30.355 | 30.355 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32562 | 0.32562 | 0.32562 | 0.0 | 1.05 Other | | 0.09101 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688776 ave 688776 max 688776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688776 Ave neighs/atom = 172.194 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.990122431294, Press = 0.556749311597784 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17536.016 -17536.016 -17668.101 -17668.101 255.5272 255.5272 44166.603 44166.603 -434.65746 -434.65746 41000 -17538.602 -17538.602 -17669.388 -17669.388 253.01452 253.01452 44179.729 44179.729 -1156.6937 -1156.6937 Loop time of 27.779 on 1 procs for 1000 steps with 4000 atoms Performance: 3.110 ns/day, 7.716 hours/ns, 35.998 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.286 | 27.286 | 27.286 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.40 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33942 | 0.33942 | 0.33942 | 0.0 | 1.22 Other | | 0.04104 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688356 ave 688356 max 688356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688356 Ave neighs/atom = 172.089 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93715759399, Press = -0.520771573411265 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17538.602 -17538.602 -17669.388 -17669.388 253.01452 253.01452 44179.729 44179.729 -1156.6937 -1156.6937 42000 -17534.703 -17534.703 -17666.971 -17666.971 255.88002 255.88002 44112.835 44112.835 1942.9142 1942.9142 Loop time of 30.0215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.878 ns/day, 8.339 hours/ns, 33.309 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 | 29.526 | 29.526 | 29.526 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071962 | 0.071962 | 0.071962 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38241 | 0.38241 | 0.38241 | 0.0 | 1.27 Other | | 0.04121 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.922043262626, Press = 0.825369066582003 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17534.703 -17534.703 -17666.971 -17666.971 255.88002 255.88002 44112.835 44112.835 1942.9142 1942.9142 43000 -17537.659 -17537.659 -17665.892 -17665.892 248.07494 248.07494 44214.297 44214.297 -2080.9119 -2080.9119 Loop time of 29.0517 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.070 hours/ns, 34.421 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.57 | 28.57 | 28.57 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17384 | 0.17384 | 0.17384 | 0.0 | 0.60 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26611 | 0.26611 | 0.26611 | 0.0 | 0.92 Other | | 0.04173 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 689188 ave 689188 max 689188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689188 Ave neighs/atom = 172.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.890098744533, Press = 0.326251065979357 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17537.659 -17537.659 -17665.892 -17665.892 248.07494 248.07494 44214.297 44214.297 -2080.9119 -2080.9119 44000 -17534.157 -17534.157 -17666.901 -17666.901 256.80157 256.80157 44148.761 44148.761 507.54069 507.54069 Loop time of 29.575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.921 ns/day, 8.215 hours/ns, 33.812 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.019 | 29.019 | 29.019 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073688 | 0.073688 | 0.073688 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42017 | 0.42017 | 0.42017 | 0.0 | 1.42 Other | | 0.06193 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687332 ave 687332 max 687332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687332 Ave neighs/atom = 171.833 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.866825862379, Press = -0.326317932575288 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17534.157 -17534.157 -17666.901 -17666.901 256.80157 256.80157 44148.761 44148.761 507.54069 507.54069 45000 -17539.908 -17539.908 -17669.829 -17669.829 251.342 251.342 44145.406 44145.406 168.99262 168.99262 Loop time of 27.5609 on 1 procs for 1000 steps with 4000 atoms Performance: 3.135 ns/day, 7.656 hours/ns, 36.283 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.086 | 27.086 | 27.086 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071421 | 0.071421 | 0.071421 | 0.0 | 0.26 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34213 | 0.34213 | 0.34213 | 0.0 | 1.24 Other | | 0.06111 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688436 ave 688436 max 688436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688436 Ave neighs/atom = 172.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.850767159868, Press = 0.734342620716225 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17539.908 -17539.908 -17669.829 -17669.829 251.342 251.342 44145.406 44145.406 168.99262 168.99262 46000 -17533.925 -17533.925 -17665.675 -17665.675 254.88041 254.88041 44202.044 44202.044 -1504.161 -1504.161 Loop time of 26.6668 on 1 procs for 1000 steps with 4000 atoms Performance: 3.240 ns/day, 7.407 hours/ns, 37.500 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 | 26.11 | 26.11 | 26.11 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1419 | 0.1419 | 0.1419 | 0.0 | 0.53 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37417 | 0.37417 | 0.37417 | 0.0 | 1.40 Other | | 0.04106 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 689052 ave 689052 max 689052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689052 Ave neighs/atom = 172.263 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.83384790157, Press = -0.242851523541754 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17533.925 -17533.925 -17665.675 -17665.675 254.88041 254.88041 44202.044 44202.044 -1504.161 -1504.161 47000 -17537.858 -17537.858 -17669.811 -17669.811 255.27165 255.27165 44107.326 44107.326 1768.7108 1768.7108 Loop time of 25.8644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.340 ns/day, 7.185 hours/ns, 38.663 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 | 25.311 | 25.311 | 25.311 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37121 | 0.37121 | 0.37121 | 0.0 | 1.44 Other | | 0.06104 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687756 ave 687756 max 687756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687756 Ave neighs/atom = 171.939 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820878476963, Press = 0.550032675447766 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17537.858 -17537.858 -17669.811 -17669.811 255.27165 255.27165 44107.326 44107.326 1768.7108 1768.7108 48000 -17537.033 -17537.033 -17665.898 -17665.898 249.29854 249.29854 44190.982 44190.982 -1135.0809 -1135.0809 Loop time of 25.5006 on 1 procs for 1000 steps with 4000 atoms Performance: 3.388 ns/day, 7.083 hours/ns, 39.215 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 | 24.956 | 24.956 | 24.956 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19164 | 0.19164 | 0.19164 | 0.0 | 0.75 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27165 | 0.27165 | 0.27165 | 0.0 | 1.07 Other | | 0.08117 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 690070 ave 690070 max 690070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690070 Ave neighs/atom = 172.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.835293424582, Press = -0.0567753923877629 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17537.033 -17537.033 -17665.898 -17665.898 249.29854 249.29854 44190.982 44190.982 -1135.0809 -1135.0809 49000 -17535.818 -17535.818 -17665.79 -17665.79 251.44013 251.44013 44140.889 44140.889 933.8673 933.8673 Loop time of 24.4748 on 1 procs for 1000 steps with 4000 atoms Performance: 3.530 ns/day, 6.799 hours/ns, 40.858 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.068 | 24.068 | 24.068 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072155 | 0.072155 | 0.072155 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31322 | 0.31322 | 0.31322 | 0.0 | 1.28 Other | | 0.02148 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687540 ave 687540 max 687540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687540 Ave neighs/atom = 171.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.808035344837, Press = -0.0418328811781187 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17535.818 -17535.818 -17665.79 -17665.79 251.44013 251.44013 44140.889 44140.889 933.8673 933.8673 50000 -17538.065 -17538.065 -17668.938 -17668.938 253.18411 253.18411 44171.482 44171.482 -752.18632 -752.18632 Loop time of 23.2832 on 1 procs for 1000 steps with 4000 atoms Performance: 3.711 ns/day, 6.468 hours/ns, 42.949 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.886 | 22.886 | 22.886 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063551 | 0.063551 | 0.063551 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31277 | 0.31277 | 0.31277 | 0.0 | 1.34 Other | | 0.02099 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688488 ave 688488 max 688488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688488 Ave neighs/atom = 172.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813243972637, Press = 0.144311219746313 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17538.065 -17538.065 -17668.938 -17668.938 253.18411 253.18411 44171.482 44171.482 -752.18632 -752.18632 51000 -17536.109 -17536.109 -17669.334 -17669.334 257.73268 257.73268 44167.816 44167.816 -564.71675 -564.71675 Loop time of 24.7372 on 1 procs for 1000 steps with 4000 atoms Performance: 3.493 ns/day, 6.871 hours/ns, 40.425 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.223 | 24.223 | 24.223 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36157 | 0.36157 | 0.36157 | 0.0 | 1.46 Other | | 0.04109 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687774 ave 687774 max 687774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687774 Ave neighs/atom = 171.944 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.843856737296, Press = -0.138581403842587 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17536.109 -17536.109 -17669.334 -17669.334 257.73268 257.73268 44167.816 44167.816 -564.71675 -564.71675 52000 -17535.486 -17535.486 -17665.976 -17665.976 252.44341 252.44341 44162.944 44162.944 25.448317 25.448317 Loop time of 24.3243 on 1 procs for 1000 steps with 4000 atoms Performance: 3.552 ns/day, 6.757 hours/ns, 41.111 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.948 | 23.948 | 23.948 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091444 | 0.091444 | 0.091444 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24312 | 0.24312 | 0.24312 | 0.0 | 1.00 Other | | 0.04121 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688808 ave 688808 max 688808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688808 Ave neighs/atom = 172.202 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.839544635835, Press = 0.470045838463779 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17535.486 -17535.486 -17665.976 -17665.976 252.44341 252.44341 44162.944 44162.944 25.448317 25.448317 53000 -17540.141 -17540.141 -17669.257 -17669.257 249.78282 249.78282 44142.025 44142.025 370.0545 370.0545 Loop time of 25.0306 on 1 procs for 1000 steps with 4000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.951 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.677 | 24.677 | 24.677 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092018 | 0.092018 | 0.092018 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24048 | 0.24048 | 0.24048 | 0.0 | 0.96 Other | | 0.02091 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688166 ave 688166 max 688166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688166 Ave neighs/atom = 172.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.831691702363, Press = -0.501566137025487 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17540.141 -17540.141 -17669.257 -17669.257 249.78282 249.78282 44142.025 44142.025 370.0545 370.0545 54000 -17535.234 -17535.234 -17666.982 -17666.982 254.87582 254.87582 44176.608 44176.608 -637.95064 -637.95064 Loop time of 25.3425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.409 ns/day, 7.040 hours/ns, 39.459 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.847 | 24.847 | 24.847 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13208 | 0.13208 | 0.13208 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34273 | 0.34273 | 0.34273 | 0.0 | 1.35 Other | | 0.0211 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688602 ave 688602 max 688602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688602 Ave neighs/atom = 172.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.813279954059, Press = 0.392841264648781 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17535.234 -17535.234 -17666.982 -17666.982 254.87582 254.87582 44176.608 44176.608 -637.95064 -637.95064 55000 -17537.727 -17537.727 -17666.66 -17666.66 249.43093 249.43093 44126.739 44126.739 1333.4676 1333.4676 Loop time of 24.3494 on 1 procs for 1000 steps with 4000 atoms Performance: 3.548 ns/day, 6.764 hours/ns, 41.069 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.934 | 23.934 | 23.934 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24155 | 0.24155 | 0.24155 | 0.0 | 0.99 Other | | 0.06135 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688000 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.820957035214, Press = -0.279863886670047 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17537.727 -17537.727 -17666.66 -17666.66 249.43093 249.43093 44126.739 44126.739 1333.4676 1333.4676 56000 -17534.995 -17534.995 -17665.966 -17665.966 253.37371 253.37371 44205.96 44205.96 -1702.401 -1702.401 Loop time of 25.3563 on 1 procs for 1000 steps with 4000 atoms Performance: 3.407 ns/day, 7.043 hours/ns, 39.438 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.922 | 24.922 | 24.922 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051359 | 0.051359 | 0.051359 | 0.0 | 0.20 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.36163 | 0.36163 | 0.36163 | 0.0 | 1.43 Other | | 0.02112 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688818 ave 688818 max 688818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688818 Ave neighs/atom = 172.204 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.822964821539, Press = 1.32886692642193 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17534.995 -17534.995 -17665.966 -17665.966 253.37371 253.37371 44205.96 44205.96 -1702.401 -1702.401 57000 -17535.614 -17535.614 -17668.187 -17668.187 256.47172 256.47172 44147.824 44147.824 370.18285 370.18285 Loop time of 23.6965 on 1 procs for 1000 steps with 4000 atoms Performance: 3.646 ns/day, 6.582 hours/ns, 42.200 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.202 | 23.202 | 23.202 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11177 | 0.11177 | 0.11177 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34157 | 0.34157 | 0.34157 | 0.0 | 1.44 Other | | 0.04138 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687124 ave 687124 max 687124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687124 Ave neighs/atom = 171.781 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.816836109882, Press = -0.706713919356164 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17535.614 -17535.614 -17668.187 -17668.187 256.47172 256.47172 44147.824 44147.824 370.18285 370.18285 58000 -17538.752 -17538.752 -17666.195 -17666.195 246.54685 246.54685 44134.724 44134.724 1051.21 1051.21 Loop time of 23.5961 on 1 procs for 1000 steps with 4000 atoms Performance: 3.662 ns/day, 6.554 hours/ns, 42.380 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.201 | 23.201 | 23.201 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092448 | 0.092448 | 0.092448 | 0.0 | 0.39 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28171 | 0.28171 | 0.28171 | 0.0 | 1.19 Other | | 0.02092 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688254 ave 688254 max 688254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688254 Ave neighs/atom = 172.064 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.817679428088, Press = 0.529222844728086 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17538.752 -17538.752 -17666.195 -17666.195 246.54685 246.54685 44134.724 44134.724 1051.21 1051.21 59000 -17535.697 -17535.697 -17665.986 -17665.986 252.05248 252.05248 44180.624 44180.624 -701.24206 -701.24206 Loop time of 27.3654 on 1 procs for 1000 steps with 4000 atoms Performance: 3.157 ns/day, 7.602 hours/ns, 36.542 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.923 | 26.923 | 26.923 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072067 | 0.072067 | 0.072067 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32885 | 0.32885 | 0.32885 | 0.0 | 1.20 Other | | 0.04112 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688954 ave 688954 max 688954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688954 Ave neighs/atom = 172.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.79505996593, Press = -0.406877360408793 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17535.697 -17535.697 -17665.986 -17665.986 252.05248 252.05248 44180.624 44180.624 -701.24206 -701.24206 60000 -17536.363 -17536.363 -17668.625 -17668.625 255.86818 255.86818 44144.741 44144.741 428.49449 428.49449 Loop time of 29.9364 on 1 procs for 1000 steps with 4000 atoms Performance: 2.886 ns/day, 8.316 hours/ns, 33.404 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 | 29.445 | 29.445 | 29.445 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092265 | 0.092265 | 0.092265 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37724 | 0.37724 | 0.37724 | 0.0 | 1.26 Other | | 0.02149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687642 ave 687642 max 687642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687642 Ave neighs/atom = 171.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797525775638, Press = 0.11882442805553 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17536.363 -17536.363 -17668.625 -17668.625 255.86818 255.86818 44144.741 44144.741 428.49449 428.49449 61000 -17533.015 -17533.015 -17666.009 -17666.009 257.28619 257.28619 44200.491 44200.491 -1421.9866 -1421.9866 Loop time of 29.7491 on 1 procs for 1000 steps with 4000 atoms Performance: 2.904 ns/day, 8.264 hours/ns, 33.614 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.134 | 29.134 | 29.134 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091577 | 0.091577 | 0.091577 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46209 | 0.46209 | 0.46209 | 0.0 | 1.55 Other | | 0.06128 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 689322 ave 689322 max 689322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689322 Ave neighs/atom = 172.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.796254119618, Press = -0.103242323773682 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17533.015 -17533.015 -17666.009 -17666.009 257.28619 257.28619 44200.491 44200.491 -1421.9866 -1421.9866 62000 -17537.772 -17537.772 -17670.051 -17670.051 255.9033 255.9033 44143.235 44143.235 278.47579 278.47579 Loop time of 29.6191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.917 ns/day, 8.228 hours/ns, 33.762 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 | 29.066 | 29.066 | 29.066 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11217 | 0.11217 | 0.11217 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37975 | 0.37975 | 0.37975 | 0.0 | 1.28 Other | | 0.06153 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687592 ave 687592 max 687592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687592 Ave neighs/atom = 171.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797314019348, Press = -0.247703818546409 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17537.772 -17537.772 -17670.051 -17670.051 255.9033 255.9033 44143.235 44143.235 278.47579 278.47579 63000 -17534.434 -17534.434 -17665.794 -17665.794 254.12557 254.12557 44191.512 44191.512 -1075.3784 -1075.3784 Loop time of 29.4555 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.182 hours/ns, 33.950 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.008 | 29.008 | 29.008 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 0.45 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.29368 | 0.29368 | 0.29368 | 0.0 | 1.00 Other | | 0.0213 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 689306 ave 689306 max 689306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689306 Ave neighs/atom = 172.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.798724062352, Press = 0.1301688892657 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17534.434 -17534.434 -17665.794 -17665.794 254.12557 254.12557 44191.512 44191.512 -1075.3784 -1075.3784 64000 -17536.798 -17536.798 -17667.013 -17667.013 251.9104 251.9104 44109.984 44109.984 2018.4058 2018.4058 Loop time of 28.7725 on 1 procs for 1000 steps with 4000 atoms Performance: 3.003 ns/day, 7.992 hours/ns, 34.755 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.213 | 28.213 | 28.213 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07211 | 0.07211 | 0.07211 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45635 | 0.45635 | 0.45635 | 0.0 | 1.59 Other | | 0.03131 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687632 ave 687632 max 687632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687632 Ave neighs/atom = 171.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.777239111286, Press = -0.188096758984311 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17536.798 -17536.798 -17667.013 -17667.013 251.9104 251.9104 44109.984 44109.984 2018.4058 2018.4058 65000 -17536.119 -17536.119 -17666.251 -17666.251 251.74768 251.74768 44202.051 44202.051 -1624.0442 -1624.0442 Loop time of 30.1065 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.363 hours/ns, 33.215 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.501 | 29.501 | 29.501 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16278 | 0.16278 | 0.16278 | 0.0 | 0.54 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.40202 | 0.40202 | 0.40202 | 0.0 | 1.34 Other | | 0.04115 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 689492 ave 689492 max 689492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689492 Ave neighs/atom = 172.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.786811076052, Press = 0.191991067060759 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17536.119 -17536.119 -17666.251 -17666.251 251.74768 251.74768 44202.051 44202.051 -1624.0442 -1624.0442 66000 -17530.746 -17530.746 -17663.745 -17663.745 257.29659 257.29659 44127.746 44127.746 1841.7308 1841.7308 Loop time of 27.9625 on 1 procs for 1000 steps with 4000 atoms Performance: 3.090 ns/day, 7.767 hours/ns, 35.762 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.546 | 27.546 | 27.546 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091852 | 0.091852 | 0.091852 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30342 | 0.30342 | 0.30342 | 0.0 | 1.09 Other | | 0.02141 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687490 ave 687490 max 687490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687490 Ave neighs/atom = 171.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.80705986394, Press = -0.873874777385448 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17530.746 -17530.746 -17663.745 -17663.745 257.29659 257.29659 44127.746 44127.746 1841.7308 1841.7308 67000 -17538.245 -17538.245 -17668.021 -17668.021 251.06082 251.06082 44190.616 44190.616 -1397.9053 -1397.9053 Loop time of 29.0175 on 1 procs for 1000 steps with 4000 atoms Performance: 2.978 ns/day, 8.060 hours/ns, 34.462 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.635 | 28.635 | 28.635 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083819 | 0.083819 | 0.083819 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27739 | 0.27739 | 0.27739 | 0.0 | 0.96 Other | | 0.02115 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688850 ave 688850 max 688850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688850 Ave neighs/atom = 172.213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.831057643766, Press = 1.00332120679651 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17538.245 -17538.245 -17668.021 -17668.021 251.06082 251.06082 44190.616 44190.616 -1397.9053 -1397.9053 68000 -17536.079 -17536.079 -17666.42 -17666.42 252.15455 252.15455 44147.145 44147.145 594.27124 594.27124 Loop time of 30.2365 on 1 procs for 1000 steps with 4000 atoms Performance: 2.857 ns/day, 8.399 hours/ns, 33.073 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.704 | 29.704 | 29.704 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17916 | 0.17916 | 0.17916 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31222 | 0.31222 | 0.31222 | 0.0 | 1.03 Other | | 0.04126 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687740 ave 687740 max 687740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687740 Ave neighs/atom = 171.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.859592572786, Press = -0.126176612016213 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17536.079 -17536.079 -17666.42 -17666.42 252.15455 252.15455 44147.145 44147.145 594.27124 594.27124 69000 -17536.624 -17536.624 -17667.853 -17667.853 253.87177 253.87177 44156.881 44156.881 4.8600336 4.8600336 Loop time of 31.1244 on 1 procs for 1000 steps with 4000 atoms Performance: 2.776 ns/day, 8.646 hours/ns, 32.129 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.618 | 30.618 | 30.618 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092413 | 0.092413 | 0.092413 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33279 | 0.33279 | 0.33279 | 0.0 | 1.07 Other | | 0.08137 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688118 ave 688118 max 688118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688118 Ave neighs/atom = 172.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.889918805463, Press = 0.531279816228703 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17536.624 -17536.624 -17667.853 -17667.853 253.87177 253.87177 44156.881 44156.881 4.8600336 4.8600336 70000 -17532.82 -17532.82 -17664.784 -17664.784 255.29429 255.29429 44178.021 44178.021 -390.15839 -390.15839 Loop time of 29.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.567 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.228 | 29.228 | 29.228 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15764 | 0.15764 | 0.15764 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33486 | 0.33486 | 0.33486 | 0.0 | 1.12 Other | | 0.07068 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688008 ave 688008 max 688008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688008 Ave neighs/atom = 172.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90526175172, Press = -0.358032478180628 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17532.82 -17532.82 -17664.784 -17664.784 255.29429 255.29429 44178.021 44178.021 -390.15839 -390.15839 71000 -17536.207 -17536.207 -17666.747 -17666.747 252.53877 252.53877 44120.429 44120.429 1610.2821 1610.2821 Loop time of 32.964 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.157 hours/ns, 30.336 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.508 | 32.508 | 32.508 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.40 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.30197 | 0.30197 | 0.30197 | 0.0 | 0.92 Other | | 0.02162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 687238 ave 687238 max 687238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 687238 Ave neighs/atom = 171.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918413545198, Press = 0.967647848420218 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17536.207 -17536.207 -17666.747 -17666.747 252.53877 252.53877 44120.429 44120.429 1610.2821 1610.2821 72000 -17530.969 -17530.969 -17663.737 -17663.737 256.84889 256.84889 44219.948 44219.948 -1887.5241 -1887.5241 Loop time of 35.6851 on 1 procs for 1000 steps with 4000 atoms Performance: 2.421 ns/day, 9.913 hours/ns, 28.023 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.022 | 35.022 | 35.022 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11237 | 0.11237 | 0.11237 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46899 | 0.46899 | 0.46899 | 0.0 | 1.31 Other | | 0.08152 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688700 ave 688700 max 688700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688700 Ave neighs/atom = 172.175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.936345722213, Press = -0.279820181086308 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17530.969 -17530.969 -17663.737 -17663.737 256.84889 256.84889 44219.948 44219.948 -1887.5241 -1887.5241 73000 -17536.615 -17536.615 -17665.816 -17665.816 249.94946 249.94946 44126.355 44126.355 1503.3972 1503.3972 Loop time of 33.9809 on 1 procs for 1000 steps with 4000 atoms Performance: 2.543 ns/day, 9.439 hours/ns, 29.428 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 | 33.498 | 33.498 | 33.498 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16295 | 0.16295 | 0.16295 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2982 | 0.2982 | 0.2982 | 0.0 | 0.88 Other | | 0.02129 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 686448 ave 686448 max 686448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 686448 Ave neighs/atom = 171.612 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.950809429822, Press = 0.29913945324816 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17536.615 -17536.615 -17665.816 -17665.816 249.94946 249.94946 44126.355 44126.355 1503.3972 1503.3972 74000 -17534.304 -17534.304 -17667.311 -17667.311 257.31114 257.31114 44227.744 44227.744 -2707.4146 -2707.4146 Loop time of 34.0671 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.463 hours/ns, 29.354 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 | 33.303 | 33.303 | 33.303 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21274 | 0.21274 | 0.21274 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47948 | 0.47948 | 0.47948 | 0.0 | 1.41 Other | | 0.07144 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 688458 ave 688458 max 688458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688458 Ave neighs/atom = 172.114 Neighbor list builds = 0 Dangerous builds = 0 44160.3664927497 LAMMPS calculation completed