LAMMPS (24 Dec 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 2.8636458 2.8636458 2.8636458 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.636458 28.636458 28.636458) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23483.2330864207 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.4 ghost atom cutoff = 6.4 binsize = 3.2, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.4 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8499.5042 -8499.5042 -8580.4194 -8580.4194 313.15 313.15 23483.233 23483.233 3680.3928 3680.3928 1000 -8414.4401 -8414.4401 -8492.3488 -8492.3488 301.51455 301.51455 23712.062 23712.062 2573.9499 2573.9499 Loop time of 63.0648 on 1 procs for 1000 steps with 2000 atoms Performance: 1.370 ns/day, 17.518 hours/ns, 15.857 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.912 | 62.912 | 62.912 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030534 | 0.030534 | 0.030534 | 0.0 | 0.05 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.11126 | 0.11126 | 0.11126 | 0.0 | 0.18 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176000.0 ave 176000 max 176000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176000 Ave neighs/atom = 88.000000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8414.4401 -8414.4401 -8492.3488 -8492.3488 301.51455 301.51455 23712.062 23712.062 2573.9499 2573.9499 2000 -8415.1636 -8415.1636 -8495.3632 -8495.3632 310.38079 310.38079 23749.582 23749.582 -439.65682 -439.65682 Loop time of 73.9107 on 1 procs for 1000 steps with 2000 atoms Performance: 1.169 ns/day, 20.531 hours/ns, 13.530 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.771 | 73.771 | 73.771 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025728 | 0.025728 | 0.025728 | 0.0 | 0.03 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.10302 | 0.10302 | 0.10302 | 0.0 | 0.14 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191336.0 ave 191336 max 191336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191336 Ave neighs/atom = 95.668000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8415.1636 -8415.1636 -8495.3632 -8495.3632 310.38079 310.38079 23749.582 23749.582 -439.65682 -439.65682 3000 -8416.3764 -8416.3764 -8491.3622 -8491.3622 290.20289 290.20289 23757.109 23757.109 -576.99104 -576.99104 Loop time of 75.5158 on 1 procs for 1000 steps with 2000 atoms Performance: 1.144 ns/day, 20.977 hours/ns, 13.242 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.384 | 75.384 | 75.384 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025672 | 0.025672 | 0.025672 | 0.0 | 0.03 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.13 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190532.0 ave 190532 max 190532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190532 Ave neighs/atom = 95.266000 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8416.3764 -8416.3764 -8491.3622 -8491.3622 290.20289 290.20289 23757.109 23757.109 -576.99104 -576.99104 4000 -8414.0653 -8414.0653 -8496.858 -8496.858 320.41618 320.41618 23747.542 23747.542 -487.9518 -487.9518 Loop time of 77.2475 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.458 hours/ns, 12.945 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.098 | 77.098 | 77.098 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025507 | 0.025507 | 0.025507 | 0.0 | 0.03 Output | 6.68e-05 | 6.68e-05 | 6.68e-05 | 0.0 | 0.00 Modify | 0.11291 | 0.11291 | 0.11291 | 0.0 | 0.15 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 190088.0 ave 190088 max 190088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 190088 Ave neighs/atom = 95.044000 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) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8414.0653 -8414.0653 -8496.858 -8496.858 320.41449 250.53449 23683.897 23683.897 771.78212 771.78212 5000 -8449.033 -8449.033 -8513.471 -8513.471 249.38188 249.38188 23686.114 23686.114 78.959784 78.959784 Loop time of 79.5895 on 1 procs for 1000 steps with 2000 atoms Performance: 1.086 ns/day, 22.108 hours/ns, 12.564 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.447 | 79.447 | 79.447 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04598 | 0.04598 | 0.04598 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.085366 | 0.085366 | 0.085366 | 0.0 | 0.11 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192662.0 ave 192662 max 192662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192662 Ave neighs/atom = 96.331000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.697424398613, Press = -297.284379495165 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.033 -8449.033 -8513.471 -8513.471 249.38188 249.38188 23686.114 23686.114 78.959784 78.959784 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02159 243.02159 23676.154 23676.154 1482.4885 1482.4885 Loop time of 80.1639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.268 hours/ns, 12.474 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.004 | 80.004 | 80.004 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02709 | 0.02709 | 0.02709 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.15 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192786.0 ave 192786 max 192786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192786 Ave neighs/atom = 96.393000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.62721099267, Press = -2.25692764978351 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02159 243.02159 23676.154 23676.154 1482.4885 1482.4885 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15108 257.15108 23717.083 23717.083 -1907.0327 -1907.0327 Loop time of 78.1198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.700 hours/ns, 12.801 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.914 | 77.914 | 77.914 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026141 | 0.026141 | 0.026141 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16856 | 0.16856 | 0.16856 | 0.0 | 0.22 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192734.0 ave 192734 max 192734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192734 Ave neighs/atom = 96.367000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.702031175587, Press = -37.4151955893247 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15108 257.15108 23717.083 23717.083 -1907.0327 -1907.0327 8000 -8446.7617 -8446.7617 -8513.4689 -8513.4689 258.16359 258.16359 23687.425 23687.425 156.55424 156.55424 Loop time of 76.4877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.130 ns/day, 21.247 hours/ns, 13.074 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.352 | 76.352 | 76.352 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 0.03 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.098398 | 0.098398 | 0.098398 | 0.0 | 0.13 Other | | 0.01107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191954.0 ave 191954 max 191954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191954 Ave neighs/atom = 95.977000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.307726680525, Press = 23.330323532232 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.7617 -8446.7617 -8513.4689 -8513.4689 258.16359 258.16359 23687.425 23687.425 156.55424 156.55424 9000 -8445.6065 -8445.6065 -8512.5474 -8512.5474 259.06825 259.06825 23681.249 23681.249 729.19627 729.19627 Loop time of 78.3673 on 1 procs for 1000 steps with 2000 atoms Performance: 1.103 ns/day, 21.769 hours/ns, 12.760 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.232 | 78.232 | 78.232 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026178 | 0.026178 | 0.026178 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.09834 | 0.09834 | 0.09834 | 0.0 | 0.13 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192710.0 ave 192710 max 192710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192710 Ave neighs/atom = 96.355000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.076289433259, Press = -16.9012123120861 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8445.6065 -8445.6065 -8512.5474 -8512.5474 259.06825 259.06825 23681.249 23681.249 729.19627 729.19627 10000 -8447.7923 -8447.7923 -8510.885 -8510.885 244.17535 244.17535 23711.28 23711.28 -1152.5188 -1152.5188 Loop time of 79.2037 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 22.001 hours/ns, 12.626 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.078 | 79.078 | 79.078 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02595 | 0.02595 | 0.02595 | 0.0 | 0.03 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.088506 | 0.088506 | 0.088506 | 0.0 | 0.11 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192920.0 ave 192920 max 192920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192920 Ave neighs/atom = 96.460000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.177051367977, Press = 3.88428234617073 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8447.7923 -8447.7923 -8510.885 -8510.885 244.17535 244.17535 23711.28 23711.28 -1152.5188 -1152.5188 11000 -8450.2659 -8450.2659 -8513.8896 -8513.8896 246.23018 246.23018 23649.238 23649.238 2758.1705 2758.1705 Loop time of 75.7799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.140 ns/day, 21.050 hours/ns, 13.196 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.622 | 75.622 | 75.622 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025996 | 0.025996 | 0.025996 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12046 | 0.12046 | 0.12046 | 0.0 | 0.16 Other | | 0.01094 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192040.0 ave 192040 max 192040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192040 Ave neighs/atom = 96.020000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.15818869721, Press = -1.68727875575473 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8450.2659 -8450.2659 -8513.8896 -8513.8896 246.23018 246.23018 23649.238 23649.238 2758.1705 2758.1705 12000 -8445.6999 -8445.6999 -8510.6924 -8510.6924 251.5279 251.5279 23723.534 23723.534 -1925.7107 -1925.7107 Loop time of 78.6051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.835 hours/ns, 12.722 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.48 | 78.48 | 78.48 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 0.03 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.087909 | 0.087909 | 0.087909 | 0.0 | 0.11 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193812.0 ave 193812 max 193812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193812 Ave neighs/atom = 96.906000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957802477072, Press = -4.35429290729375 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8445.6999 -8445.6999 -8510.6924 -8510.6924 251.5279 251.5279 23723.534 23723.534 -1925.7107 -1925.7107 13000 -8449.3834 -8449.3834 -8514.4668 -8514.4668 251.87938 251.87938 23675.302 23675.302 766.13499 766.13499 Loop time of 74.3484 on 1 procs for 1000 steps with 2000 atoms Performance: 1.162 ns/day, 20.652 hours/ns, 13.450 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.223 | 74.223 | 74.223 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026106 | 0.026106 | 0.026106 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.08796 | 0.08796 | 0.08796 | 0.0 | 0.12 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191778.0 ave 191778 max 191778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191778 Ave neighs/atom = 95.889000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.848667192743, Press = 0.549271708672854 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8449.3834 -8449.3834 -8514.4668 -8514.4668 251.87938 251.87938 23675.302 23675.302 766.13499 766.13499 14000 -8445.9641 -8445.9641 -8511.2818 -8511.2818 252.78625 252.78625 23700.032 23700.032 -298.25251 -298.25251 Loop time of 77.0203 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.395 hours/ns, 12.984 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.895 | 76.895 | 76.895 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025998 | 0.025998 | 0.025998 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087886 | 0.087886 | 0.087886 | 0.0 | 0.11 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192972.0 ave 192972 max 192972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192972 Ave neighs/atom = 96.486000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.651176451543, Press = -2.40442148149335 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8445.9641 -8445.9641 -8511.2818 -8511.2818 252.78625 252.78625 23700.032 23700.032 -298.25251 -298.25251 15000 -8446.1124 -8446.1124 -8511.8993 -8511.8993 254.60235 254.60235 23692.353 23692.353 89.18721 89.18721 Loop time of 77.8715 on 1 procs for 1000 steps with 2000 atoms Performance: 1.110 ns/day, 21.631 hours/ns, 12.842 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.746 | 77.746 | 77.746 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026249 | 0.026249 | 0.026249 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.088359 | 0.088359 | 0.088359 | 0.0 | 0.11 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192206.0 ave 192206 max 192206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192206 Ave neighs/atom = 96.103000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.557845078431, Press = 0.477326027603192 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8446.1124 -8446.1124 -8511.8993 -8511.8993 254.60235 254.60235 23692.353 23692.353 89.18721 89.18721 16000 -8449.6042 -8449.6042 -8513.7295 -8513.7295 248.17157 248.17157 23685.488 23685.488 146.11299 146.11299 Loop time of 79.0877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.969 hours/ns, 12.644 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.903 | 78.903 | 78.903 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046228 | 0.046228 | 0.046228 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12755 | 0.12755 | 0.12755 | 0.0 | 0.16 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192386.0 ave 192386 max 192386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192386 Ave neighs/atom = 96.193000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.424442187611, Press = -4.24113196977779 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8449.6042 -8449.6042 -8513.7295 -8513.7295 248.17157 248.17157 23685.488 23685.488 146.11299 146.11299 17000 -8448.3366 -8448.3366 -8513.6285 -8513.6285 252.68633 252.68633 23698.871 23698.871 -793.07403 -793.07403 Loop time of 78.0932 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.693 hours/ns, 12.805 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.933 | 77.933 | 77.933 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.16 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192814.0 ave 192814 max 192814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192814 Ave neighs/atom = 96.407000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.40939598708, Press = 5.12085799435397 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8448.3366 -8448.3366 -8513.6285 -8513.6285 252.68633 252.68633 23698.871 23698.871 -793.07403 -793.07403 18000 -8444.9501 -8444.9501 -8512.1825 -8512.1825 260.19626 260.19626 23669.972 23669.972 1673.504 1673.504 Loop time of 76.59 on 1 procs for 1000 steps with 2000 atoms Performance: 1.128 ns/day, 21.275 hours/ns, 13.057 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.431 | 76.431 | 76.431 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040667 | 0.040667 | 0.040667 | 0.0 | 0.05 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10777 | 0.10777 | 0.10777 | 0.0 | 0.14 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192468.0 ave 192468 max 192468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192468 Ave neighs/atom = 96.234000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.509095846031, Press = -5.8595422982395 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8444.9501 -8444.9501 -8512.1825 -8512.1825 260.19626 260.19626 23669.972 23669.972 1673.504 1673.504 19000 -8447.9527 -8447.9527 -8512.4275 -8512.4275 249.52432 249.52432 23717.729 23717.729 -1862.3768 -1862.3768 Loop time of 76.2868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.191 hours/ns, 13.108 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.161 | 76.161 | 76.161 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025899 | 0.025899 | 0.025899 | 0.0 | 0.03 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.089398 | 0.089398 | 0.089398 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193124.0 ave 193124 max 193124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193124 Ave neighs/atom = 96.562000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.632975554429, Press = 0.926623154429234 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8447.9527 -8447.9527 -8512.4275 -8512.4275 249.52432 249.52432 23717.729 23717.729 -1862.3768 -1862.3768 20000 -8446.492 -8446.492 -8513.3194 -8513.3194 258.62915 258.62915 23657.157 23657.157 2366.3233 2366.3233 Loop time of 74.6861 on 1 procs for 1000 steps with 2000 atoms Performance: 1.157 ns/day, 20.746 hours/ns, 13.389 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.524 | 74.524 | 74.524 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025705 | 0.025705 | 0.025705 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12497 | 0.12497 | 0.12497 | 0.0 | 0.17 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192044.0 ave 192044 max 192044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192044 Ave neighs/atom = 96.022000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.84637389306, Press = -1.06954575273449 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8446.492 -8446.492 -8513.3194 -8513.3194 258.62915 258.62915 23657.157 23657.157 2366.3233 2366.3233 21000 -8446.8278 -8446.8278 -8512.6144 -8512.6144 254.60118 254.60118 23711.706 23711.706 -1495.5995 -1495.5995 Loop time of 77.67 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.575 hours/ns, 12.875 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.543 | 77.543 | 77.543 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025965 | 0.025965 | 0.025965 | 0.0 | 0.03 Output | 5.81e-05 | 5.81e-05 | 5.81e-05 | 0.0 | 0.00 Modify | 0.08996 | 0.08996 | 0.08996 | 0.0 | 0.12 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193426.0 ave 193426 max 193426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193426 Ave neighs/atom = 96.713000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.86825838277, Press = -2.25343804932132 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8446.8278 -8446.8278 -8512.6144 -8512.6144 254.60118 254.60118 23711.706 23711.706 -1495.5995 -1495.5995 22000 -8445.8814 -8445.8814 -8510.3326 -8510.3326 249.43278 249.43278 23690.88 23690.88 430.28696 430.28696 Loop time of 77.727 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.591 hours/ns, 12.866 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.597 | 77.597 | 77.597 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026436 | 0.026436 | 0.026436 | 0.0 | 0.03 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.092957 | 0.092957 | 0.092957 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192242.0 ave 192242 max 192242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192242 Ave neighs/atom = 96.121000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.912634354356, Press = -0.160918004006429 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8445.8814 -8445.8814 -8510.3326 -8510.3326 249.43278 249.43278 23690.88 23690.88 430.28696 430.28696 23000 -8446.8753 -8446.8753 -8511.4199 -8511.4199 249.79454 249.79454 23694.208 23694.208 -13.473285 -13.473285 Loop time of 77.3384 on 1 procs for 1000 steps with 2000 atoms Performance: 1.117 ns/day, 21.483 hours/ns, 12.930 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.213 | 77.213 | 77.213 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026001 | 0.026001 | 0.026001 | 0.0 | 0.03 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.088019 | 0.088019 | 0.088019 | 0.0 | 0.11 Other | | 0.01103 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192444.0 ave 192444 max 192444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192444 Ave neighs/atom = 96.222000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.851942688561, Press = -1.16548333737569 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8446.8753 -8446.8753 -8511.4199 -8511.4199 249.79454 249.79454 23694.208 23694.208 -13.473285 -13.473285 24000 -8446.5159 -8446.5159 -8512.3557 -8512.3557 254.80676 254.80676 23696.21 23696.21 -308.15569 -308.15569 Loop time of 77.2935 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.470 hours/ns, 12.938 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.148 | 77.148 | 77.148 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026045 | 0.026045 | 0.026045 | 0.0 | 0.03 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.14 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192522.0 ave 192522 max 192522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192522 Ave neighs/atom = 96.261000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.797654976317, Press = -0.425000650185076 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8446.5159 -8446.5159 -8512.3557 -8512.3557 254.80676 254.80676 23696.21 23696.21 -308.15569 -308.15569 25000 -8448.5688 -8448.5688 -8514.1713 -8514.1713 253.88815 253.88815 23687.018 23687.018 5.6758907 5.6758907 Loop time of 74.9178 on 1 procs for 1000 steps with 2000 atoms Performance: 1.153 ns/day, 20.811 hours/ns, 13.348 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.772 | 74.772 | 74.772 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04596 | 0.04596 | 0.04596 | 0.0 | 0.06 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.088977 | 0.088977 | 0.088977 | 0.0 | 0.12 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192344.0 ave 192344 max 192344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192344 Ave neighs/atom = 96.172000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.721186315414, Press = -1.7032977377084 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8448.5688 -8448.5688 -8514.1713 -8514.1713 253.88815 253.88815 23687.018 23687.018 5.6758907 5.6758907 26000 -8448.1742 -8448.1742 -8512.43 -8512.43 248.67651 248.67651 23709.817 23709.817 -1305.3861 -1305.3861 Loop time of 69.6113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.241 ns/day, 19.336 hours/ns, 14.365 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.486 | 69.486 | 69.486 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025798 | 0.025798 | 0.025798 | 0.0 | 0.04 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.088415 | 0.088415 | 0.088415 | 0.0 | 0.13 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192792.0 ave 192792 max 192792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192792 Ave neighs/atom = 96.396000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.712995585945, Press = -0.295082039631318 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8448.1742 -8448.1742 -8512.43 -8512.43 248.67651 248.67651 23709.817 23709.817 -1305.3861 -1305.3861 27000 -8446.4709 -8446.4709 -8511.1034 -8511.1034 250.13476 250.13476 23656.875 23656.875 2818.5538 2818.5538 Loop time of 70.584 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.607 hours/ns, 14.168 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.459 | 70.459 | 70.459 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025946 | 0.025946 | 0.025946 | 0.0 | 0.04 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.088316 | 0.088316 | 0.088316 | 0.0 | 0.13 Other | | 0.01099 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191982.0 ave 191982 max 191982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191982 Ave neighs/atom = 95.991000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.61852300394, Press = -1.40392955669941 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8446.4709 -8446.4709 -8511.1034 -8511.1034 250.13476 250.13476 23656.875 23656.875 2818.5538 2818.5538 28000 -8449.5011 -8449.5011 -8513.4473 -8513.4473 247.47828 247.47828 23719.087 23719.087 -2066.6747 -2066.6747 Loop time of 69.2904 on 1 procs for 1000 steps with 2000 atoms Performance: 1.247 ns/day, 19.247 hours/ns, 14.432 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.131 | 69.131 | 69.131 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02594 | 0.02594 | 0.02594 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12275 | 0.12275 | 0.12275 | 0.0 | 0.18 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193282.0 ave 193282 max 193282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193282 Ave neighs/atom = 96.641000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.58763820238, Press = -1.42437650874186 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8449.5011 -8449.5011 -8513.4473 -8513.4473 247.47828 247.47828 23719.087 23719.087 -2066.6747 -2066.6747 29000 -8445.9079 -8445.9079 -8511.968 -8511.968 255.65952 255.65952 23672.173 23672.173 1531.2857 1531.2857 Loop time of 70.554 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.598 hours/ns, 14.174 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.408 | 70.408 | 70.408 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 0.04 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.10843 | 0.10843 | 0.10843 | 0.0 | 0.15 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191974.0 ave 191974 max 191974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191974 Ave neighs/atom = 95.987000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.583442788643, Press = 0.637696733476922 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8445.9079 -8445.9079 -8511.968 -8511.968 255.65952 255.65952 23672.173 23672.173 1531.2857 1531.2857 30000 -8448.621 -8448.621 -8513.9811 -8513.9811 252.95029 252.95029 23704.194 23704.194 -1103.5262 -1103.5262 Loop time of 71.8145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.203 ns/day, 19.948 hours/ns, 13.925 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.689 | 71.689 | 71.689 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088472 | 0.088472 | 0.088472 | 0.0 | 0.12 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193028.0 ave 193028 max 193028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193028 Ave neighs/atom = 96.514000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.602877872583, Press = -2.96476358337478 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8448.621 -8448.621 -8513.9811 -8513.9811 252.95029 252.95029 23704.194 23704.194 -1103.5262 -1103.5262 31000 -8443.5314 -8443.5314 -8509.5701 -8509.5701 255.57664 255.57664 23697.433 23697.433 205.42015 205.42015 Loop time of 69.7963 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.388 hours/ns, 14.327 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.672 | 69.672 | 69.672 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025954 | 0.025954 | 0.025954 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.087579 | 0.087579 | 0.087579 | 0.0 | 0.13 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192414.0 ave 192414 max 192414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192414 Ave neighs/atom = 96.207000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.67027513657, Press = 1.8954317270565 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8443.5314 -8443.5314 -8509.5701 -8509.5701 255.57664 255.57664 23697.433 23697.433 205.42015 205.42015 32000 -8447.6984 -8447.6984 -8512.6253 -8512.6253 251.2741 251.2741 23672.536 23672.536 1423.2331 1423.2331 Loop time of 70.9431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.706 hours/ns, 14.096 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.817 | 70.817 | 70.817 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026057 | 0.026057 | 0.026057 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.08893 | 0.08893 | 0.08893 | 0.0 | 0.13 Other | | 0.01106 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192294.0 ave 192294 max 192294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192294 Ave neighs/atom = 96.147000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.731341237089, Press = -2.14054806413264 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8447.6984 -8447.6984 -8512.6253 -8512.6253 251.2741 251.2741 23672.536 23672.536 1423.2331 1423.2331 33000 -8445.6946 -8445.6946 -8512.1874 -8512.1874 257.33402 257.33402 23718.313 23718.313 -1721.7296 -1721.7296 Loop time of 68.7679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.256 ns/day, 19.102 hours/ns, 14.542 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.643 | 68.643 | 68.643 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.087788 | 0.087788 | 0.087788 | 0.0 | 0.13 Other | | 0.01107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192998.0 ave 192998 max 192998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192998 Ave neighs/atom = 96.499000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.817178989356, Press = -0.101412638040047 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8445.6946 -8445.6946 -8512.1874 -8512.1874 257.33402 257.33402 23718.313 23718.313 -1721.7296 -1721.7296 34000 -8444.7108 -8444.7108 -8513.0901 -8513.0901 264.63485 264.63485 23679.537 23679.537 930.93822 930.93822 Loop time of 70.2189 on 1 procs for 1000 steps with 2000 atoms Performance: 1.230 ns/day, 19.505 hours/ns, 14.241 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.095 | 70.095 | 70.095 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02592 | 0.02592 | 0.02592 | 0.0 | 0.04 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.087286 | 0.087286 | 0.087286 | 0.0 | 0.12 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191760.0 ave 191760 max 191760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191760 Ave neighs/atom = 95.880000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.826604984398, Press = -0.459850542437422 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8444.7108 -8444.7108 -8513.0901 -8513.0901 264.63485 264.63485 23679.537 23679.537 930.93822 930.93822 35000 -8448.3194 -8448.3194 -8514.5059 -8514.5059 256.14879 256.14879 23700.556 23700.556 -937.18984 -937.18984 Loop time of 71.4182 on 1 procs for 1000 steps with 2000 atoms Performance: 1.210 ns/day, 19.838 hours/ns, 14.002 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.293 | 71.293 | 71.293 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02593 | 0.02593 | 0.02593 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088018 | 0.088018 | 0.088018 | 0.0 | 0.12 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192834.0 ave 192834 max 192834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192834 Ave neighs/atom = 96.417000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.896761185501, Press = -0.991526220559478 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8448.3194 -8448.3194 -8514.5059 -8514.5059 256.14879 256.14879 23700.556 23700.556 -937.18984 -937.18984 36000 -8445.2316 -8445.2316 -8511.8088 -8511.8088 257.66052 257.66052 23688.782 23688.782 341.74078 341.74078 Loop time of 70.5101 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.586 hours/ns, 14.182 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.37 | 70.37 | 70.37 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026008 | 0.026008 | 0.026008 | 0.0 | 0.04 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.10325 | 0.10325 | 0.10325 | 0.0 | 0.15 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192372.0 ave 192372 max 192372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192372 Ave neighs/atom = 96.186000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.957697353297, Press = -0.30245721551052 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8445.2316 -8445.2316 -8511.8088 -8511.8088 257.66052 257.66052 23688.782 23688.782 341.74078 341.74078 37000 -8447.3092 -8447.3092 -8514.177 -8514.177 258.78526 258.78526 23701.236 23701.236 -839.67076 -839.67076 Loop time of 69.9314 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.425 hours/ns, 14.300 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.806 | 69.806 | 69.806 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02632 | 0.02632 | 0.02632 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.088177 | 0.088177 | 0.088177 | 0.0 | 0.13 Other | | 0.01113 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192638.0 ave 192638 max 192638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192638 Ave neighs/atom = 96.319000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.961532335402, Press = -1.26473306855198 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8447.3092 -8447.3092 -8514.177 -8514.177 258.78526 258.78526 23701.236 23701.236 -839.67076 -839.67076 38000 -8448.6376 -8448.6376 -8513.3078 -8513.3078 250.28025 250.28025 23684.727 23684.727 365.49692 365.49692 Loop time of 67.4618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.281 ns/day, 18.739 hours/ns, 14.823 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.337 | 67.337 | 67.337 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.087656 | 0.087656 | 0.087656 | 0.0 | 0.13 Other | | 0.01097 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192410.0 ave 192410 max 192410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192410 Ave neighs/atom = 96.205000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.994830725828, Press = -0.495413711670342 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8448.6376 -8448.6376 -8513.3078 -8513.3078 250.28025 250.28025 23684.727 23684.727 365.49692 365.49692 39000 -8444.9963 -8444.9963 -8512.3425 -8512.3425 260.63673 260.63673 23703.408 23703.408 -761.98776 -761.98776 Loop time of 65.2605 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.128 hours/ns, 15.323 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.135 | 65.135 | 65.135 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025805 | 0.025805 | 0.025805 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.087477 | 0.087477 | 0.087477 | 0.0 | 0.13 Other | | 0.01213 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192750.0 ave 192750 max 192750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192750 Ave neighs/atom = 96.375000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.060339885328, Press = -1.41958717217283 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8444.9963 -8444.9963 -8512.3425 -8512.3425 260.63673 260.63673 23703.408 23703.408 -761.98776 -761.98776 40000 -8447.75 -8447.75 -8512.828 -8512.828 251.85839 251.85839 23699.808 23699.808 -515.58649 -515.58649 Loop time of 65.7227 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.256 hours/ns, 15.215 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.598 | 65.598 | 65.598 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025871 | 0.025871 | 0.025871 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.087604 | 0.087604 | 0.087604 | 0.0 | 0.13 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192482.0 ave 192482 max 192482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192482 Ave neighs/atom = 96.241000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.085347085539, Press = 1.65256374909506 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8447.75 -8447.75 -8512.828 -8512.828 251.85839 251.85839 23699.808 23699.808 -515.58649 -515.58649 41000 -8446.2598 -8446.2598 -8512.4512 -8512.4512 256.16762 256.16762 23667.609 23667.609 1778.3734 1778.3734 Loop time of 66.3883 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.441 hours/ns, 15.063 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.263 | 66.263 | 66.263 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 0.04 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.088616 | 0.088616 | 0.088616 | 0.0 | 0.13 Other | | 0.01096 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192486.0 ave 192486 max 192486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192486 Ave neighs/atom = 96.243000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.156565109693, Press = -2.61167691385554 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8446.2598 -8446.2598 -8512.4512 -8512.4512 256.16762 256.16762 23667.609 23667.609 1778.3734 1778.3734 42000 -8446.6999 -8446.6999 -8511.6099 -8511.6099 251.20856 251.20856 23712.808 23712.808 -1342.74 -1342.74 Loop time of 66.9252 on 1 procs for 1000 steps with 2000 atoms Performance: 1.291 ns/day, 18.590 hours/ns, 14.942 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.8 | 66.8 | 66.8 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025941 | 0.025941 | 0.025941 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.0879 | 0.0879 | 0.0879 | 0.0 | 0.13 Other | | 0.01111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193302.0 ave 193302 max 193302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193302 Ave neighs/atom = 96.651000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.129717474381, Press = 0.223630757728216 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8446.6999 -8446.6999 -8511.6099 -8511.6099 251.20856 251.20856 23712.808 23712.808 -1342.74 -1342.74 43000 -8449.9115 -8449.9115 -8514.583 -8514.583 250.28559 250.28559 23666.921 23666.921 1381.8131 1381.8131 Loop time of 68.1568 on 1 procs for 1000 steps with 2000 atoms Performance: 1.268 ns/day, 18.932 hours/ns, 14.672 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.978 | 67.978 | 67.978 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049576 | 0.049576 | 0.049576 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1182 | 0.1182 | 0.1182 | 0.0 | 0.17 Other | | 0.01114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192058.0 ave 192058 max 192058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192058 Ave neighs/atom = 96.029000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.089845248133, Press = -0.678941578282436 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8449.9115 -8449.9115 -8514.583 -8514.583 250.28559 250.28559 23666.921 23666.921 1381.8131 1381.8131 44000 -8445.7923 -8445.7923 -8513.072 -8513.072 260.37936 260.37936 23717.296 23717.296 -1869.2483 -1869.2483 Loop time of 67.8148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.837 hours/ns, 14.746 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.668 | 67.668 | 67.668 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025995 | 0.025995 | 0.025995 | 0.0 | 0.04 Output | 0.0004409 | 0.0004409 | 0.0004409 | 0.0 | 0.00 Modify | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.16 Other | | 0.01118 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193314.0 ave 193314 max 193314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193314 Ave neighs/atom = 96.657000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.041006625428, Press = -0.942385256254584 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8445.7923 -8445.7923 -8513.072 -8513.072 260.37936 260.37936 23717.296 23717.296 -1869.2483 -1869.2483 45000 -8448.9092 -8448.9092 -8513.9588 -8513.9588 251.74883 251.74883 23667.724 23667.724 1419.1014 1419.1014 Loop time of 66.3136 on 1 procs for 1000 steps with 2000 atoms Performance: 1.303 ns/day, 18.420 hours/ns, 15.080 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.186 | 66.186 | 66.186 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026219 | 0.026219 | 0.026219 | 0.0 | 0.04 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.090444 | 0.090444 | 0.090444 | 0.0 | 0.14 Other | | 0.01108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192062.0 ave 192062 max 192062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192062 Ave neighs/atom = 96.031000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.018488034138, Press = 0.53826861974989 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8448.9092 -8448.9092 -8513.9588 -8513.9588 251.74883 251.74883 23667.724 23667.724 1419.1014 1419.1014 46000 -8445.2224 -8445.2224 -8511.6081 -8511.6081 256.91927 256.91927 23708.352 23708.352 -1066.1272 -1066.1272 Loop time of 65.829 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.286 hours/ns, 15.191 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.705 | 65.705 | 65.705 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025897 | 0.025897 | 0.025897 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.087511 | 0.087511 | 0.087511 | 0.0 | 0.13 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193110.0 ave 193110 max 193110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193110 Ave neighs/atom = 96.555000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.015425121902, Press = -2.83008025302144 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8445.2224 -8445.2224 -8511.6081 -8511.6081 256.91927 256.91927 23708.352 23708.352 -1066.1272 -1066.1272 47000 -8447.6387 -8447.6387 -8513.8244 -8513.8244 256.1453 256.1453 23699.364 23699.364 -817.70011 -817.70011 Loop time of 66.7346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.295 ns/day, 18.537 hours/ns, 14.985 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.602 | 66.602 | 66.602 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025637 | 0.025637 | 0.025637 | 0.0 | 0.04 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.095994 | 0.095994 | 0.095994 | 0.0 | 0.14 Other | | 0.0111 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191976.0 ave 191976 max 191976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191976 Ave neighs/atom = 95.988000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.044156149515, Press = 1.10800599620026 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8447.6387 -8447.6387 -8513.8244 -8513.8244 256.1453 256.1453 23699.364 23699.364 -817.70011 -817.70011 48000 -8446.7096 -8446.7096 -8512.628 -8512.628 255.11097 255.11097 23672.45 23672.45 1335.5274 1335.5274 Loop time of 65.5402 on 1 procs for 1000 steps with 2000 atoms Performance: 1.318 ns/day, 18.206 hours/ns, 15.258 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.414 | 65.414 | 65.414 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026636 | 0.026636 | 0.026636 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.08856 | 0.08856 | 0.08856 | 0.0 | 0.14 Other | | 0.01089 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192348.0 ave 192348 max 192348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192348 Ave neighs/atom = 96.174000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.099318680658, Press = -1.16906382379235 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8446.7096 -8446.7096 -8512.628 -8512.628 255.11097 255.11097 23672.45 23672.45 1335.5274 1335.5274 49000 -8444.1563 -8444.1563 -8510.9948 -8510.9948 258.67178 258.67178 23714.836 23714.836 -1272.2499 -1272.2499 Loop time of 65.7286 on 1 procs for 1000 steps with 2000 atoms Performance: 1.314 ns/day, 18.258 hours/ns, 15.214 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.604 | 65.604 | 65.604 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025876 | 0.025876 | 0.025876 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.087977 | 0.087977 | 0.087977 | 0.0 | 0.13 Other | | 0.011 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193020.0 ave 193020 max 193020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193020 Ave neighs/atom = 96.510000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.10060331754, Press = -0.373138923341266 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8444.1563 -8444.1563 -8510.9948 -8510.9948 258.67178 258.67178 23714.836 23714.836 -1272.2499 -1272.2499 50000 -8448.2664 -8448.2664 -8513.9629 -8513.9629 254.25208 254.25208 23664.529 23664.529 1671.1993 1671.1993 Loop time of 66.8858 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.579 hours/ns, 14.951 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.74 | 66.74 | 66.74 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025923 | 0.025923 | 0.025923 | 0.0 | 0.04 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.16 Other | | 0.01117 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191886.0 ave 191886 max 191886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191886 Ave neighs/atom = 95.943000 Neighbor list builds = 0 Dangerous builds = 0 23691.223739286 LAMMPS calculation completed .97756495000734 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8437.7908 -8437.7908 -8505.2025 -8505.2025 260.89004 260.89004 23705.842 23705.842 458.42126 458.42126 51000 -8436.2211 -8436.2211 -8505.8405 -8505.8405 269.43395 269.43395 23685.633 23685.633 1884.1356 1884.1356 Loop time of 64.6414 on 1 procs for 1000 steps with 2000 atoms Performance: 1.337 ns/day, 17.956 hours/ns, 15.470 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.517 | 64.517 | 64.517 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025869 | 0.025869 | 0.025869 | 0.0 | 0.04 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.087911 | 0.087911 | 0.087911 | 0.0 | 0.14 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192082.0 ave 192082 max 192082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192082 Ave neighs/atom = 96.041000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.754516356166, Press = -0.043920506037835 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8436.2211 -8436.2211 -8505.8405 -8505.8405 269.43395 269.43395 23685.633 23685.633 1884.1356 1884.1356 52000 -8438.8276 -8438.8276 -8507.6253 -8507.6253 266.25402 266.25402 23728.945 23728.945 -1597.5017 -1597.5017 Loop time of 62.8121 on 1 procs for 1000 steps with 2000 atoms Performance: 1.376 ns/day, 17.448 hours/ns, 15.921 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.688 | 62.688 | 62.688 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025815 | 0.025815 | 0.025815 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086993 | 0.086993 | 0.086993 | 0.0 | 0.14 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192446.0 ave 192446 max 192446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192446 Ave neighs/atom = 96.223000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.711350761968, Press = -0.0633496589051626 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8438.8276 -8438.8276 -8507.6253 -8507.6253 266.25402 266.25402 23728.945 23728.945 -1597.5017 -1597.5017 53000 -8438.0278 -8438.0278 -8509.7013 -8509.7013 277.38404 277.38404 23713.928 23713.928 -844.99299 -844.99299 Loop time of 62.7419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.377 ns/day, 17.428 hours/ns, 15.938 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.619 | 62.619 | 62.619 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025667 | 0.025667 | 0.025667 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.086714 | 0.086714 | 0.086714 | 0.0 | 0.14 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191436.0 ave 191436 max 191436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191436 Ave neighs/atom = 95.718000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.738651601759, Press = -2.15981108830205 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8438.0278 -8438.0278 -8509.7013 -8509.7013 277.38404 277.38404 23713.928 23713.928 -844.99299 -844.99299 54000 -8437.9757 -8437.9757 -8507.5348 -8507.5348 269.2007 269.2007 23662.592 23662.592 3180.0988 3180.0988 Loop time of 61.9175 on 1 procs for 1000 steps with 2000 atoms Performance: 1.395 ns/day, 17.199 hours/ns, 16.151 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.796 | 61.796 | 61.796 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025452 | 0.025452 | 0.025452 | 0.0 | 0.04 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.085636 | 0.085636 | 0.085636 | 0.0 | 0.14 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191844.0 ave 191844 max 191844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191844 Ave neighs/atom = 95.922000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.786807888954, Press = 0.212080105893235 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8437.9757 -8437.9757 -8507.5348 -8507.5348 269.2007 269.2007 23662.592 23662.592 3180.0988 3180.0988 55000 -8436.6146 -8436.6146 -8507.7668 -8507.7668 275.36649 275.36649 23723.262 23723.262 -1138.8705 -1138.8705 Loop time of 62.4276 on 1 procs for 1000 steps with 2000 atoms Performance: 1.384 ns/day, 17.341 hours/ns, 16.019 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.305 | 62.305 | 62.305 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025473 | 0.025473 | 0.025473 | 0.0 | 0.04 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.086412 | 0.086412 | 0.086412 | 0.0 | 0.14 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192954.0 ave 192954 max 192954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192954 Ave neighs/atom = 96.477000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.841291853735, Press = -0.305267817553009 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8436.6146 -8436.6146 -8507.7668 -8507.7668 275.36649 275.36649 23723.262 23723.262 -1138.8705 -1138.8705 56000 -8434.2453 -8434.2453 -8507.1548 -8507.1548 282.16716 282.16716 23720.604 23720.604 -749.55776 -749.55776 Loop time of 62.8264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.375 ns/day, 17.452 hours/ns, 15.917 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.703 | 62.703 | 62.703 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02556 | 0.02556 | 0.02556 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087239 | 0.087239 | 0.087239 | 0.0 | 0.14 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191794.0 ave 191794 max 191794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191794 Ave neighs/atom = 95.897000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.853848679072, Press = -0.929090406573242 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8434.2453 -8434.2453 -8507.1548 -8507.1548 282.16716 282.16716 23720.604 23720.604 -749.55776 -749.55776 57000 -8438.3569 -8438.3569 -8509.9132 -8509.9132 276.93014 276.93014 23701.818 23701.818 105.09277 105.09277 Loop time of 63.3798 on 1 procs for 1000 steps with 2000 atoms Performance: 1.363 ns/day, 17.606 hours/ns, 15.778 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.255 | 63.255 | 63.255 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.087835 | 0.087835 | 0.087835 | 0.0 | 0.14 Other | | 0.01091 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191790.0 ave 191790 max 191790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191790 Ave neighs/atom = 95.895000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.878010480053, Press = -0.508500680776386 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8438.3569 -8438.3569 -8509.9132 -8509.9132 276.93014 276.93014 23701.818 23701.818 105.09277 105.09277 58000 -8435.1967 -8435.1967 -8505.5773 -8505.5773 272.38028 272.38028 23706.358 23706.358 472.13631 472.13631 Loop time of 63.3651 on 1 procs for 1000 steps with 2000 atoms Performance: 1.364 ns/day, 17.601 hours/ns, 15.782 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.24 | 63.24 | 63.24 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025551 | 0.025551 | 0.025551 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.087117 | 0.087117 | 0.087117 | 0.0 | 0.14 Other | | 0.01229 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192540.0 ave 192540 max 192540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192540 Ave neighs/atom = 96.270000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.885885965029, Press = -0.230404479808801 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8435.1967 -8435.1967 -8505.5773 -8505.5773 272.38028 272.38028 23706.358 23706.358 472.13631 472.13631 59000 -8436.8539 -8436.8539 -8506.6466 -8506.6466 270.10479 270.10479 23741.418 23741.418 -2372.3729 -2372.3729 Loop time of 62.689 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.414 hours/ns, 15.952 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.565 | 62.565 | 62.565 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025797 | 0.025797 | 0.025797 | 0.0 | 0.04 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.08735 | 0.08735 | 0.08735 | 0.0 | 0.14 Other | | 0.0109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192036.0 ave 192036 max 192036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192036 Ave neighs/atom = 96.018000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.899186909152, Press = -0.690180181106735 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8436.8539 -8436.8539 -8506.6466 -8506.6466 270.10479 270.10479 23741.418 23741.418 -2372.3729 -2372.3729 60000 -8436.4601 -8436.4601 -8507.4391 -8507.4391 274.69631 274.69631 23687.245 23687.245 1413.9041 1413.9041 Loop time of 62.7135 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.420 hours/ns, 15.946 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.59 | 62.59 | 62.59 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025597 | 0.025597 | 0.025597 | 0.0 | 0.04 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.087086 | 0.087086 | 0.087086 | 0.0 | 0.14 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191112.0 ave 191112 max 191112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191112 Ave neighs/atom = 95.556000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.953613825939, Press = -1.40322093601829 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8436.4601 -8436.4601 -8507.4391 -8507.4391 274.69631 274.69631 23687.245 23687.245 1413.9041 1413.9041 61000 -8438.8617 -8438.8617 -8508.9799 -8508.9799 271.36456 271.36456 23685.931 23685.931 1177.783 1177.783 Loop time of 62.9914 on 1 procs for 1000 steps with 2000 atoms Performance: 1.372 ns/day, 17.498 hours/ns, 15.875 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.866 | 62.866 | 62.866 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027165 | 0.027165 | 0.027165 | 0.0 | 0.04 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.08744 | 0.08744 | 0.08744 | 0.0 | 0.14 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192512.0 ave 192512 max 192512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192512 Ave neighs/atom = 96.256000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.959026469901, Press = 0.41030561539308 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8438.8617 -8438.8617 -8508.9799 -8508.9799 271.36456 271.36456 23685.931 23685.931 1177.783 1177.783 62000 -8434.1503 -8434.1503 -8506.6502 -8506.6502 280.58206 280.58206 23738.761 23738.761 -2003.4356 -2003.4356 Loop time of 63.0534 on 1 procs for 1000 steps with 2000 atoms Performance: 1.370 ns/day, 17.515 hours/ns, 15.860 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.929 | 62.929 | 62.929 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025456 | 0.025456 | 0.025456 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087237 | 0.087237 | 0.087237 | 0.0 | 0.14 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192572.0 ave 192572 max 192572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192572 Ave neighs/atom = 96.286000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951986423813, Press = -0.477503102829239 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8434.1503 -8434.1503 -8506.6502 -8506.6502 280.58206 280.58206 23738.761 23738.761 -2003.4356 -2003.4356 63000 -8438.5624 -8438.5624 -8505.7414 -8505.7414 259.98949 259.98949 23698.075 23698.075 835.64919 835.64919 Loop time of 60.8148 on 1 procs for 1000 steps with 2000 atoms Performance: 1.421 ns/day, 16.893 hours/ns, 16.443 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.693 | 60.693 | 60.693 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025161 | 0.025161 | 0.025161 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.086163 | 0.086163 | 0.086163 | 0.0 | 0.14 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191276.0 ave 191276 max 191276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191276 Ave neighs/atom = 95.638000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943924174857, Press = -0.895435808318412 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8438.5624 -8438.5624 -8505.7414 -8505.7414 259.98949 259.98949 23698.075 23698.075 835.64919 835.64919 64000 -8434.742 -8434.742 -8505.7785 -8505.7785 274.9187 274.9187 23704.21 23704.21 583.96378 583.96378 Loop time of 60.3123 on 1 procs for 1000 steps with 2000 atoms Performance: 1.433 ns/day, 16.753 hours/ns, 16.580 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.192 | 60.192 | 60.192 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024955 | 0.024955 | 0.024955 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085318 | 0.085318 | 0.085318 | 0.0 | 0.14 Other | | 0.01048 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192074.0 ave 192074 max 192074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192074 Ave neighs/atom = 96.037000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.945085998127, Press = -0.386534024593006 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8434.742 -8434.742 -8505.7785 -8505.7785 274.9187 274.9187 23704.21 23704.21 583.96378 583.96378 65000 -8440.1285 -8440.1285 -8510.0817 -8510.0817 270.72613 270.72613 23707.076 23707.076 -442.51433 -442.51433 Loop time of 60.5786 on 1 procs for 1000 steps with 2000 atoms Performance: 1.426 ns/day, 16.827 hours/ns, 16.507 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.457 | 60.457 | 60.457 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025084 | 0.025084 | 0.025084 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.085659 | 0.085659 | 0.085659 | 0.0 | 0.14 Other | | 0.01061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191994.0 ave 191994 max 191994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191994 Ave neighs/atom = 95.997000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917872026973, Press = -0.494626103622413 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8440.1285 -8440.1285 -8510.0817 -8510.0817 270.72613 270.72613 23707.076 23707.076 -442.51433 -442.51433 66000 -8437.8673 -8437.8673 -8506.5064 -8506.5064 265.64044 265.64044 23698.143 23698.143 832.57508 832.57508 Loop time of 60.7536 on 1 procs for 1000 steps with 2000 atoms Performance: 1.422 ns/day, 16.876 hours/ns, 16.460 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.632 | 60.632 | 60.632 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085639 | 0.085639 | 0.085639 | 0.0 | 0.14 Other | | 0.01054 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192204.0 ave 192204 max 192204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192204 Ave neighs/atom = 96.102000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.914764017754, Press = -0.540188457827064 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8437.8673 -8437.8673 -8506.5064 -8506.5064 265.64044 265.64044 23698.143 23698.143 832.57508 832.57508 67000 -8434.0491 -8434.0491 -8505.7496 -8505.7496 277.48834 277.48834 23714.269 23714.269 -107.94178 -107.94178 Loop time of 61.2259 on 1 procs for 1000 steps with 2000 atoms Performance: 1.411 ns/day, 17.007 hours/ns, 16.333 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.104 | 61.104 | 61.104 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02536 | 0.02536 | 0.02536 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.086094 | 0.086094 | 0.086094 | 0.0 | 0.14 Other | | 0.01068 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192182.0 ave 192182 max 192182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192182 Ave neighs/atom = 96.091000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.934534689571, Press = -0.618569590205619 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8434.0491 -8434.0491 -8505.7496 -8505.7496 277.48834 277.48834 23714.269 23714.269 -107.94178 -107.94178 68000 -8436.9982 -8436.9982 -8507.792 -8507.792 273.97933 273.97933 23706.538 23706.538 45.37093 45.37093 Loop time of 60.77 on 1 procs for 1000 steps with 2000 atoms Performance: 1.422 ns/day, 16.881 hours/ns, 16.455 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.648 | 60.648 | 60.648 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025186 | 0.025186 | 0.025186 | 0.0 | 0.04 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.085782 | 0.085782 | 0.085782 | 0.0 | 0.14 Other | | 0.01066 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191856.0 ave 191856 max 191856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191856 Ave neighs/atom = 95.928000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.960736008328, Press = -0.614404459782681 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8436.9982 -8436.9982 -8507.792 -8507.792 273.97933 273.97933 23706.538 23706.538 45.37093 45.37093 69000 -8435.8994 -8435.8994 -8506.5668 -8506.5668 273.4901 273.4901 23702.138 23702.138 425.71291 425.71291 Loop time of 60.5542 on 1 procs for 1000 steps with 2000 atoms Performance: 1.427 ns/day, 16.821 hours/ns, 16.514 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.432 | 60.432 | 60.432 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025387 | 0.025387 | 0.025387 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.086181 | 0.086181 | 0.086181 | 0.0 | 0.14 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192050.0 ave 192050 max 192050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192050 Ave neighs/atom = 96.025000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.004784568874, Press = -0.748556486499453 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8435.8994 -8435.8994 -8506.5668 -8506.5668 273.4901 273.4901 23702.138 23702.138 425.71291 425.71291 70000 -8434.6861 -8434.6861 -8506.4148 -8506.4148 277.59759 277.59759 23718.667 23718.667 -700.7276 -700.7276 Loop time of 60.782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.421 ns/day, 16.884 hours/ns, 16.452 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.661 | 60.661 | 60.661 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025196 | 0.025196 | 0.025196 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.085186 | 0.085186 | 0.085186 | 0.0 | 0.14 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192018.0 ave 192018 max 192018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192018 Ave neighs/atom = 96.009000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.008093700631, Press = -0.456112480251379 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8434.6861 -8434.6861 -8506.4148 -8506.4148 277.59759 277.59759 23718.667 23718.667 -700.7276 -700.7276 71000 -8439.2176 -8439.2176 -8507.8366 -8507.8366 265.56257 265.56257 23718.435 23718.435 -980.59203 -980.59203 Loop time of 59.5542 on 1 procs for 1000 steps with 2000 atoms Performance: 1.451 ns/day, 16.543 hours/ns, 16.791 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.434 | 59.434 | 59.434 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024896 | 0.024896 | 0.024896 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.0846 | 0.0846 | 0.0846 | 0.0 | 0.14 Other | | 0.01055 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191862.0 ave 191862 max 191862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191862 Ave neighs/atom = 95.931000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.985029141638, Press = -1.49241226830903 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8439.2176 -8439.2176 -8507.8366 -8507.8366 265.56257 265.56257 23718.435 23718.435 -980.59203 -980.59203 72000 -8436.7873 -8436.7873 -8507.0346 -8507.0346 271.86414 271.86414 23657.934 23657.934 3666.0548 3666.0548 Loop time of 60.0079 on 1 procs for 1000 steps with 2000 atoms Performance: 1.440 ns/day, 16.669 hours/ns, 16.664 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.886 | 59.886 | 59.886 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025481 | 0.025481 | 0.025481 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.085376 | 0.085376 | 0.085376 | 0.0 | 0.14 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191606.0 ave 191606 max 191606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191606 Ave neighs/atom = 95.803000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.97580469862, Press = -0.725692619293528 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8436.7873 -8436.7873 -8507.0346 -8507.0346 271.86414 271.86414 23657.934 23657.934 3666.0548 3666.0548 73000 -8434.5979 -8434.5979 -8504.588 -8504.588 270.86911 270.86911 23726.87 23726.87 -923.80108 -923.80108 Loop time of 60.1336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.437 ns/day, 16.704 hours/ns, 16.630 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.012 | 60.012 | 60.012 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025461 | 0.025461 | 0.025461 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.085693 | 0.085693 | 0.085693 | 0.0 | 0.14 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 193264.0 ave 193264 max 193264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 193264 Ave neighs/atom = 96.632000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.951988044353, Press = 0.241626244485311 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8434.5979 -8434.5979 -8504.588 -8504.588 270.86911 270.86911 23726.87 23726.87 -923.80108 -923.80108 74000 -8437.5634 -8437.5634 -8507.0357 -8507.0357 268.86502 268.86502 23708.044 23708.044 -29.58783 -29.58783 Loop time of 61.0682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.415 ns/day, 16.963 hours/ns, 16.375 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.944 | 60.944 | 60.944 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027486 | 0.027486 | 0.027486 | 0.0 | 0.05 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.085722 | 0.085722 | 0.085722 | 0.0 | 0.14 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191392.0 ave 191392 max 191392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191392 Ave neighs/atom = 95.696000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.96487008572, Press = -0.696920501255626 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8437.5634 -8437.5634 -8507.0357 -8507.0357 268.86502 268.86502 23708.044 23708.044 -29.58783 -29.58783 75000 -8435.7009 -8435.7009 -8507.3537 -8507.3537 277.30385 277.30385 23700.322 23700.322 513.39695 513.39695 Loop time of 61.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.402 ns/day, 17.115 hours/ns, 16.230 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.491 | 61.491 | 61.491 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025291 | 0.025291 | 0.025291 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.087602 | 0.087602 | 0.087602 | 0.0 | 0.14 Other | | 0.0107 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191794.0 ave 191794 max 191794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191794 Ave neighs/atom = 95.897000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.002506193135, Press = -0.510485521999934 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8435.7009 -8435.7009 -8507.3537 -8507.3537 277.30385 277.30385 23700.322 23700.322 513.39695 513.39695 76000 -8436.4575 -8436.4575 -8507.1519 -8507.1519 273.59467 273.59467 23711.345 23711.345 -149.89206 -149.89206 Loop time of 60.6562 on 1 procs for 1000 steps with 2000 atoms Performance: 1.424 ns/day, 16.849 hours/ns, 16.486 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.535 | 60.535 | 60.535 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025069 | 0.025069 | 0.025069 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.085164 | 0.085164 | 0.085164 | 0.0 | 0.14 Other | | 0.01061 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192146.0 ave 192146 max 192146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192146 Ave neighs/atom = 96.073000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.021507026044, Press = -0.448891826897952 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8436.4575 -8436.4575 -8507.1519 -8507.1519 273.59467 273.59467 23711.345 23711.345 -149.89206 -149.89206 77000 -8439.0961 -8439.0961 -8507.6629 -8507.6629 265.36077 265.36077 23708.586 23708.586 -217.02511 -217.02511 Loop time of 60.9504 on 1 procs for 1000 steps with 2000 atoms Performance: 1.418 ns/day, 16.931 hours/ns, 16.407 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.829 | 60.829 | 60.829 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025192 | 0.025192 | 0.025192 | 0.0 | 0.04 Output | 2.02e-05 | 2.02e-05 | 2.02e-05 | 0.0 | 0.00 Modify | 0.085038 | 0.085038 | 0.085038 | 0.0 | 0.14 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191900.0 ave 191900 max 191900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191900 Ave neighs/atom = 95.950000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.024370286031, Press = -0.849001848250729 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8439.0961 -8439.0961 -8507.6629 -8507.6629 265.36077 265.36077 23708.586 23708.586 -217.02511 -217.02511 78000 -8437.2552 -8437.2552 -8507.9345 -8507.9345 273.53606 273.53606 23694.522 23694.522 811.15481 811.15481 Loop time of 61.5933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.403 ns/day, 17.109 hours/ns, 16.236 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.471 | 61.471 | 61.471 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.086095 | 0.086095 | 0.086095 | 0.0 | 0.14 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192038.0 ave 192038 max 192038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192038 Ave neighs/atom = 96.019000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.03788384518, Press = -0.602589320442308 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.753 | 3.753 | 3.753 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8437.2552 -8437.2552 -8507.9345 -8507.9345 273.53606 273.53606 23694.522 23694.522 811.15481 811.15481 79000 -8438.2784 -8438.2784 -8507.5918 -8507.5918 268.24983 268.24983 23716.398 23716.398 -723.18651 -723.18651 Loop time of 61.076 on 1 procs for 1000 steps with 2000 atoms Performance: 1.415 ns/day, 16.966 hours/ns, 16.373 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.955 | 60.955 | 60.955 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025289 | 0.025289 | 0.025289 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.085619 | 0.085619 | 0.085619 | 0.0 | 0.14 Other | | 0.01054 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192324.0 ave 192324 max 192324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192324 Ave neighs/atom = 96.162000 Neighbor list builds = 0 Dangerous builds = 0 23708.2618650542 LAMMPS calculation completed