LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.52043 3.52043 3.52043 Created orthogonal box = (0 0 0) to (35.2043 35.2043 35.2043) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000463963 secs Initial system volume: 43630.0383898769 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 = 5.9 ghost atom cutoff = 5.9 binsize = 2.95, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.9 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22991.257 -22991.257 -23122.113 -23122.113 253.15 253.15 43630.038 43630.038 3203.5294 3203.5294 1000 -22848.336 -22848.336 -22986.705 -22986.705 267.68419 267.68419 44220.005 44220.005 -1806.9827 -1806.9827 Loop time of 731.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.147 hours/ns, 1.367 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.06 | 731.06 | 731.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036783 | 0.036783 | 0.036783 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.19974 | 0.19974 | 0.19974 | 0.0 | 0.03 Other | | 0.03826 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22848.336 -22848.336 -22986.705 -22986.705 267.68419 267.68419 44220.005 44220.005 -1806.9827 -1806.9827 2000 -22859.324 -22859.324 -22988.197 -22988.197 249.31261 249.31261 44198.812 44198.812 -1218.403 -1218.403 Loop time of 730.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 202.830 hours/ns, 1.370 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 729.94 | 729.94 | 729.94 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036865 | 0.036865 | 0.036865 | 0.0 | 0.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.1913 | 0.1913 | 0.1913 | 0.0 | 0.03 Other | | 0.01876 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312098 ave 312098 max 312098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312098 Ave neighs/atom = 78.0245 Neighbor list builds = 0 Dangerous buildsflag: 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22796.938 -22796.938 -22954.636 -22954.636 305.07872 305.07872 44292.6 44292.6 300.96326 300.96326 3000 -22792.435 -22792.435 -22954.804 -22954.804 314.11401 314.11401 44296.154 44296.154 149.37664 149.37664 Loop time of 728.844 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.457 hours/ns, 1.372 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 728.58 | 728.58 | 728.58 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035595 | 0.035595 | 0.035595 | 0.0 | 0.00 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.20982 | 0.20982 | 0.20982 | 0.0 | 0.03 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312136 ave 312136 max 312136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312136 Ave neighs/atom = 78.034 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22792.435 -22792.435 -22954.804 -22954.804 314.11401 314.11401 44296.154 44296.154 149.37664 149.37664 4000 -22793.458 -22793.458 -22954.159 -22954.159 310.88582 310.88582 44298.976 44298.976 200.68784 200.68784 Loop time of 729.19 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 202.553 hours/ns, 1.371 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 728.89 | 728.89 | 728.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055244 | 0.055244 | 0.055244 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18811 | 0.18811 | 0.18811 | 0.0 | 0.03 Other | | 0.05807 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312134 ave 312134 max 312134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312134 Ave neighs/atom = 78.0335 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) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22793.458 -22793.458 -22954.159 -22954.159 310.88582 310.88582 44298.976 44298.976 200.68784 200.68784 5000 -22796.069 -22796.069 -22955.118 -22955.118 307.69184 307.69184 44309.8 44309.8 -494.49006 -494.49006 Loop time of 737.257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.794 hours/ns, 1.356 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Sectiontion | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 721.39 | 721.39 | 721.39 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065499 | 0.065499 | 0.065499 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.21013 | 0.21013 | 0.21013 | 0.0 | 0.03 Other | | 0.01831 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312094 ave 312094 max 312094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312094 Ave neighs/atom = 78.0235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.11000002613, Press = 577.188391998477 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22859.246 -22859.246 -22987.099 -22987.099 247.34108 247.34108 44162.239 44162.239 630.79414 630.79414 6000 -22854.844 -22854.844 -22987.474 -22987.474 256.582 256.582 44175.34 44175.34 33.388524 33.388524 Loop time of 728.178 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.272 hours/ns, 1.373 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 727.94 | 727.94 | 727.94 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036948 | 0.036948 | 0.036948 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18517 | 0.18517 | 0.18517 | 0.0 | 0.03 Other | | 0.01843 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312094 ave 312094 max 312094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312094 Ave neighs/atom = 78.0235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.804268993622, Press = 0.901318991781316 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22854.844 -22854.844 -22987.474 -22987.474 256.582 256.582 44175.34 44175.34 33.388524 33.388524 7000 -22860.175 -22860.175 -22990.197 -22990.197 251.53583 251.53583 44175.757 44175.757 -442.0594 -442.0594 Loop time of 738.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.078 hours/ns, 1.354 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.06 | 738.06 | 738.06 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03685 | 0.03685 | 0.03685 | 0.0 | 0.00 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16498 | 0.16498 | 0.16498 | 0.0 | 0.02 Other | | 0.01847 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312084 8 ave 312078 max 312078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312078 Ave neighs/atom = 78.0195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.050046780148, Press = -18.6012178629418 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22839.006 -22839.006 -22981.515 -22981.515 275.69352 275.69352 44170.071 44170.071 1370.2793 1370.2793 8000 -22835.695 -22835.695 -22975.486 -22975.486 270.43665 270.43665 44239.033 44239.033 -955.69747 -955.69747 Loop time of 730.809 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.003 hours/ns, 1.368 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 730.54 | 730.54 | 730.54 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056787 | 0.056787 | 0.056787 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19715 | 0.19715 | 0.19715 | 0.0 | 0.03 Other | | 0.01855 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312098 ave 312098 max 312098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312098 Ave neighs/atom = 78.0245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.169309134541, Press = -18.2700437044779 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22835.695 -22835.695 -22975.486 -22975.486 270.43665 270.43665 44239.033 44239.033 -955.69747 -955.69747 9000 -22830.02 -22830.02 -22974.467 -22974.467 279.44321 279.44321 44187.713 44187.713 1681.1566 1681.1566 Loop time of 731.541 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.206 hours/ns, 1.367 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.27 | 731.27 | 731.27 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036207 | 0.036207 | 0.036207 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21443 | 0.21443 | 0.21443 | 0.0 | 0.03 Other | | 0.01852 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312084 ave 312084 max 312084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312084 Ave neighs/atom = 78.021 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.309495726817, Press = -4.27341553568055 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22830.02 -22830.02 -22974.467 -22974.467 279.44321 279.44321 44187.713 44187.713 1681.1566 1681.1566 10000 -22836.907 -22836.907 -22975.626 -22975.626 268.36223 268.36223 44243. 44353.044 44353.044 -472.93156 -472.93156 Loop time of 738.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.210 hours/ns, 1.354 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.45 | 738.45 | 738.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036513 | 0.036513 | 0.036513 | 0.0 | 0.00 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.2548 | 0.2548 | 0.2548 | 0.0 | 0.03 Other | | 0.01817 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312092 ave 312092 max 312092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312092 Ave neighs/atom = 78.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.484292708175, Press = 3.39464567641054 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22771.849 -22771.849 -22944.677 -22944.677 334.34864 334.34864 44353.044 44353.044 -472.93156 -472.93156 11000 -22771.004 -22771.004 -22943.083 -22943.083 332.8984 332.8984 44331.885 44331.885 649.44115 649.44115 Loop time of 729.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 202.753 hours/ns, 1.370 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 729.64 | 729.64 | 729.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036158 | 0.036158 | 0.036158 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21397 | 0.21397 | 0.21397 | 0.0 | 0.03 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312126 ave 312126 max 312126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312126 Ave neighs/atom = 78.0315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.442107654876, Press = 4.39748622160651 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22771.004 -22771.004 -22943.083 -22943.083 332.8984 332.8984 44331.885 44331.885 649.44115 649.44115 12000 -22769.093 -22769.093 -22944.14 -22944.14 338.64187 338.64187 44352.914 44352.914 -424.97268 -424.97268 Loop time of 731.244 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.123 hours/ns, 1.368 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 730.9 | 730.9 | 730.9 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036203 | 0.036203 | 0.036203 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29409 | 0.29409 | 0.29409 | 0.0 | 0.04 Other | | 0.01812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312114 ave 312114 max 312114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312114 Ave neighs/atom = 78.0285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.762197598493, Press = -0.625017525679488 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22769.093 -22769.093 -22944.14 -22944.14 338.64187 338.64187 44352.914 44352.914 -424.97268 -424.97268 13000 -22769.183 -22769.183 -22944.561 -22944.561 339.28122 339.28122 44362.338 44362.338 -842.37895 -842.37895 Loop time of 724.462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 201.240 hours/ns, 1.380 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 724.21 | 724.21 | 724.21 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036415 | 0.036415 | 0.036415 | 0.0 | 0.01 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1946 | 0.1946 | 0.1946 | 0.0 | 0.03 Other | | 0.01816 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312124 ave 312124 max 312124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312124 Ave neighs/atom = 78.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.628275724702, Press = -2.13610022659223 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22769.183 -22769.183 -22944.561 -22944.561 339.28122 339.28122 44362.338 44362.338 -842.37895 -842.37895 14000 -22773.687 -22773.687 -22943.901 -22943.901 329.28946 329.28946 44362.829 44362.829 -989.55613 -989.55613 Loop time of 737.624 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.896 hours/ns, 1.356 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 737.35 | 737.35 | 737.35 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056697 | 0.056697 | 0.056697 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19537 | 0.19537 | 0.19537 | 0.0 | 0.03 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312108 ave 312108 max 312108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312108 Ave neighs/atom = 78.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.579099631827, Press = -0.774218394650122 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22773.687 -22773.687 -22943.901 -22943.901 329.28946 329.28946 44362.829 44362.829 -989.55613 -989.55613 15000 -22772.307 -22772.307 -22943.587 -22943.587 331.35174 331.35174 44392.34 44392.34 -2226.5026 -2226.5026 Loop time of 739.137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 205.316 hours/ns, 1.353 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 738.81 | 738.81 | 738.81 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036647 | 0.036647 | 0.036647 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27441 | 0.27441 | 0.27441 | 0.0 | 0.04 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312128 ave 312128 max 312128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312128 Ave neighs/atom = 78.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.528916000132, Press = 1.83020276758073 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22772.307 -22772.307 -22943.587 -22943.587 331.35174 331.35174 44392.34 44392.34 -2226.5026 -2226.5026 16000 -22775.933 -22775.933 -22947.038 -22947.038 331.01463 331.01463 44360.623 44360.623 -1352.5994 -1352.5994 Loop time of 728.195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.276 hours/ns, 1.373 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 727.9 | 727.9 | 727.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096891 | 0.096891 | 0.096891 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17616 | 0.17616 | 0.17616 | 0.0 | 0.02 Other | | 0.01826 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312138 ave 312138 max 312138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312138 Ave neighs/atom = 78.0345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.441956270259, Press = 2.81672946717143 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22775.933 -22775.933 -22947.038 -22947.038 331.01463 331.01463 44360.623 44360.623 -1352.5994 -1352.5994 17000 -22772.064 -22772.064 -22943.682 -22943.682 332.00704 332.00704 44344.997 44344.997 -129.61533 -129.61533 Loop time of 728.685 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.412 hours/ns, 1.372 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 728.45 | 728.45 | 728.45 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056862 | 0.056862 | 0.056862 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15594 | 0.15594 | 0.15594 | 0.0 | 0.02 Other | | 0.01884 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312136 ave 312136 max 312136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312136 Ave neighs/atom = 78.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.362525075266, Press = 0.3772144899624 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22772.064 -22772.064 -22943.682 -22943.682 332.00704 332.00704 44344.997 44344.997 -129.61533 -129.61533 18000 -22769.347 -22769.347 -22942.211 -22942.211 334.41643 334.41643 44342.045 44342.045 256.82551 256.82551 Loop time of 731.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.248 hours/ns, 1.367 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.4 | 731.4 | 731.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056403 | 0.056403 | 0.056403 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21546 | 0.21546 | 0.21546 | 0.0 | 0.03 Other | | 0.02088 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312114 ave 312114 max 312114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312114 Ave neighs/atom = 78.0285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.219627855968, Press = -2.58555922479632 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22769.347 -22769.347 -22942.211 -22942.211 334.41643 334.41643 44342.045 44342.045 256.82551 256.82551 19000 -22773.094 -22773.094 -22943.497 -22943.497 329.6566 329.6566 44317.796 44317.796 987.56723 987.56723 Loop time of 726.806 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 201.890 hours/ns, 1.376 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 726.55 | 726.55 | 726.55 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056583 | 0.056583 | 0.056583 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17711 | 0.17711 | 0.17711 | 0.0 | 0.02 Other | | 0.01815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312116 ave 312116 max 312116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312116 Ave neighs/atom = 78.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.24ng up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22858.18 -22858.18 -22987.089 -22987.089 249.38334 249.38334 44127.288 44127.288 2105.097 2105.097 20000 -22854.093 -22854.093 -22986.838 -22986.838 256.80347 256.80347 44191.418 44191.418 -545.43329 -545.43329 Loop time of 737.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.752 hours/ns, 1.357 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 736.86 | 736.86 | 736.86 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038097 | 0.038097 | 0.038097 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19563 | 0.19563 | 0.19563 | 0.0 | 0.03 Other | | 0.01846 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312134 ave 312134 max 312134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312134 Ave neighs/atom = 78.0335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.736490489502, Press = -2.19931562096024 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22854.093 -22854.093 -22986.838 -22986.838 256.80347 256.80347 44191.418 44191.418 -545.43329 -545.43329 21000 -22857.145 -22857.145 -22988.442 -22988.442 254.00277 254.00277 44189.393 44189.393 -762.82629 -762.82629 Loop time of 727.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.119 ns/day, 202.032 hours/ns, 1.375 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 727.06 | 727.06 | 727.06 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057222 | 0.057222 | 0.057222 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17801 | 0.17801 | 0.17801 | 0.0 | 0.02 Other | | 0.01849 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312136 ave 312136 max 312136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312136 Ave neighs/atom = 78.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.652004708443, Press = 1.15514093121391 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22857.145 -22857.145 -22988.442 -22988.442 254.00277 254.00277 44189.393 44189.393 -762.82629 -762.82629 22000 -22859.91 -22859.91 -22989.625 -22989.625 250.9423 250.9423 44164.63 44164.63 187.4491 187.4491 Loop time of 682.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 189.703 hours/ns, 1.464 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 | 682.68 | 682.68 | 682.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037279 | 0.037279 | 0.037279 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19759 | 0.19759 | 0.19759 | 0.0 | 0.03 Other | | 0.0186 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312088 ave 312088 max 312088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312088 Ave neighs/atom = 78.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.577183721066, Press = 1.51711516823395 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22859.91 -22859.91 -22989.625 -22989.625 250.9423 250.9423 44164.63 44164.63 187.4491 187.4491 23000 -22854.945 -22854.945 -22987.729 -22987.729 256.87923 256.87923 44151.612 44151.612 1066.6763 1066.6763 Loop time of 679.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.630 hours/ns, 1.473 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 | 678.8 | 678.8 | 678.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057157 | 0.057157 | 0.057157 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17538 | 0.17538 | 0.17538 | 0.0 | 0.03 Other | | 0.03854 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312116 ave 312116 max 312116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312116 Ave neighs/atom = 78.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.474810803781, Press = 0.405185309393944 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22854.945 -22854.945 -22987.729 -22987.729 256.87923 256.87923 44151.612 44151.612 1066.6763 1066.6763 24000 -22854.785 -22854.785 -22988.534 -22988.534 258.74517 258.74517 44162.909 44162.909 384.13376 384.13376 Loop time of 676.967 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 188.047 hours/ns, 1.477 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 676.72 | 676.72 | 676.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036975 | 0.036975 | 0.036975 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19635 | 0.19635 | 0.19635 | 0.0 | 0.03 Other | | 0.01852 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312130 ave 312130 max 312130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312130 Ave neighs/atom = 78.0325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.45984608914, Press = -0.384697215418373 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22854.785 -22854.785 -22988.534 -22988.534 258.74517 258.74517 44162.909 44162.909 384.13376 384.13376 25000 -22857.658 -22857.658 -22990.951 -22990.951 257.86494 257.86494 44180.732 44180.732 -793.04335 -793.04335 Loop time of 668.194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.609 hours/ns, 1.497 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 | 667.89 | 667.89 | 667.89 | 0.0 | 99.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037051 | 0.037051 | 0.037051 | 0.0 | 0.01 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22668 | 0.22668 | 0.22668 | 0.0 | 0.03 Other | | 0.03841 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312102 ave 312102 max 312102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312102 Ave neighs/atom = 78.0255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.527536307422, Press = -1.31030053240057 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22857.658 -22857.658 -22990.951 -22990.951 257.86494 257.86494 44180.732 44180.732 -793.04335 -793.04335 26000 -22852.461 -22852.461 -22987.144 -22987.144 260.55374 260.55374 44207.764 44207.764 -1291.4616 -1291.4616 Loop time of 664.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.488 hours/ns, 1.506 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 663.91 | 663.91 | 663.91 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03689 | 0.03689 | 0.03689 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19574 | 0.19574 | 0.19574 | 0.0 | 0.03 Other | | 0.01841 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312078 ave 312078 max 312078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312078 Ave neighs/atom = 78.0195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.555110726484, Press = -0.547160394480038 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22852.461 -22852.461 -22987.144 -22987.144 260.55374 260.55374 44207.764 44207.764 -1291.4616 -1291.4616 27000 -22856.038 -22856.038 -22986.22 -22986.22 251.84527 251.84527 44194.688 44194.688 -660.41903 -660.41903 Loop time of 667.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.547 hours/ns, 1.497 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 | 667.69 | 667.69 | 667.69 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047487 | 0.047487 | 0.047487 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.1944 | 0.1944 | 0.1944 | 0.0 | 0.03 Other | | 0.03856 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312072 ave 312072 max 312072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312072 Ave neighs/atom = 78.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.523701042749, Press = 0.949658774185021 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22856.038 -22856.038 -22986.22 -22986.22 251.84527 251.84527 44194.688 44194.688 -660.41903 -660.41903 28000 -22860.49 -22860.49 -22989.772 -22989.772 250.10455 250.10455 44136.551 44136.551 1315.8294 1315.8294 Loop time of 615.947 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.096 hours/ns, 1.624 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 | 615.68 | 615.68 | 615.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036999 | 0.036999 | 0.036999 | 0.0 | 0.01 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.20984 | 0.20984 | 0.20984 | 0.0 | 0.03 Other | | 0.01885 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312106 ave 312106 max 312106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312106 Ave neighs/atom = 78.0265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.462951646684, Press = 3.41076793540812 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22860.49 -22860.49 -22989.772 -22989.772 250.10455 250.10455 44136.551 44136.551 1315.8294 1315.8294 29000 -22855.568 -22855.568 -22988.004 -22988.004 256.20625 256.20625 44121.236 44121.236 2416.3047 2416.3047 Loop time of 624.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 173.561 hours/ns, 1.600 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 624.59 | 624.59 | 624.59 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0569 | 0.0569 | 0.0569 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15605 | 0.15605 | 0.15605 | 0.0 | 0.02 Other | | 0.01849 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312102 ave 312102 max 312102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312102 Ave neighs/atom = 78.0255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.384264936683, Press = 0.156145892735252 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22855.568 -22855.568 -22988.004 -22988.004 256.20625 256.20625 44121.236 44121.236 2416.3047 2416.3047 30000 -22858.868 -22858.868 -22988.479 -22988.479 250.74186 250.74186 44184.674 44184.674 -602.1196 -602.1196 Loop time of 610.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 169.720 hours/ns, 1.637 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 610.78 | 610.78 | 610.78 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037399 | 0.037399 | 0.037399 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.03 Other | | 0.01848 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312096 ave 312096 max 312096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312096 Ave neighs/atom = 78.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.357291515038, Press = 0.235012482674704 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22858.868 -22858.868 -22988.479 -22988.479 250.74186 250.74186 44184.674 44184.674 -602.1196 -602.1196 31000 -22856.947 -22856.947 -22989.128 -22989.128 255.71346 255.71346 44188.38 44188.38 -818.56356 -818.56356 Loop time of 617.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.393 hours/ns, 1.621 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.8 | 616.8 | 616.8 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036971 | 0.036971 | 0.036971 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15594 | 0.15594 | 0.15594 | 0.0 | 0.03 Other | | 0.01847 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312098 ave 312098 max 312098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312098 Ave neighs/atom = 78.0245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.413888802719, Press = 0.212976001221285 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22856.947 -22856.947 -22989.128 -22989.128 255.71346 255.71346 44188.38 44188.38 -818.56356 -818.56356 32000 -22855.117 -22855.117 -22985.36 -22985.36 251.9643 251.9643 44166.934 44166.934 635.10644 635.10644 Loop time of 617.196 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.443 hours/ns, 1.620 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.95 | 616.95 | 616.95 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036838 | 0.036838 | 0.036838 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19488 | 0.19488 | 0.19488 | 0.0 | 0.03 Other | | 0.01841 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312100 ave 312100 max 312100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312100 Ave neighs/atom = 78.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.429764124037, Press = 0.84352123577094 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22855.117 -22855.117 -22985.36 -22985.36 251.9643 251.9643 44166.934 44166.934 635.10644 635.10644 33000 -22857.896 -22857.896 -22989.56 -22989.56 254.71353 254.71353 44119.825 44119.825 2133.9393 2133.9393 Loop time of 623.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.139 ns/day, 173.157 hours/ns, 1.604 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 623.13 | 623.13 | 623.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03734 | 0.03734 | 0.03734 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17537 | 0.17537 | 0.17537 | 0.0 | 0.03 Other | | 0.0185 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312072 ave 312072 max 312072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312072 Ave neighs/atom = 78.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.419416863161, Press = -0.676556325562728 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22857.896 -22857.896 -22989.56 -22989.56 254.71353 254.71353 44119.825 44119.825 2133.9393 2133.9393 34000 -22854.974 -22854.974 -22987.167 -22987.167 255.73672 255.73672 44189.213 44189.213 -597.02504 -597.02504 Loop time of 612.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.006 hours/ns, 1.634 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 611.81 | 611.81 | 611.81 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036967 | 0.036967 | 0.036967 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15551 | 0.15551 | 0.15551 | 0.0 | 0.03 Other | | 0.01844 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312106 ave 312106 max 312106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312106 Ave neighs/atom = 78.0265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.411905364878, Press = -1.11749206570935 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22854.974 -22854.974 -22987.167 -22987.167 255.73672 255.73672 44189.213 44189.213 -597.02504 -597.02504 35000 -22861.2 -22861.2 -22989.096 -22989.096 247.42419 247.42419 44218.228 44218.228 -2270.9988 -2270.9988 Loop time of 616.875 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.354 hours/ns, 1.621 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 616.64 | 616.64 | 616.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036924 | 0.036924 | 0.036924 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.17667 | 0.17667 | 0.17667 | 0.0 | 0.03 Other | | 0.01825 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312080 ave 312080 max 312080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312080 Ave neighs/atom = 78.02 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.354696836936, Press = -0.305044612614709 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22861.2 -22861.2 -22989.096 -22989.096 247.42419 247.42419 44218.228 44218.228 -2270.9988 -2270.9988 36000 -22856.294 -22856.294 -22987.234 -22987.234 253.31214 253.31214 44217.104 44217.104 -1806.8807 -1806.8807 Loop time of 618.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.140 ns/day, 171.847 hours/ns, 1.616 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 | 618.44 | 618.44 | 618.44 | 0.0 | 99.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037474 | 0.037474 | 0.037474 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15617 | 0.15617 | 0.15617 | 0.0 | 0.03 Other | | 0.01866 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312102 ave 312102 max 312102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312102 Ave neighs/atom = 78.0255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253flag: Temp = 292.745417149408, Press = -1.52263725546434 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22817.077 -22817.077 -22967.117 -22967.117 290.26372 290.26372 44283.343 44283.343 -1346.2838 -1346.2838 37000 -22810.413 -22810.413 -22963.984 -22963.984 297.09225 297.09225 44243.437 44243.437 985.79817 985.79817 Loop time of 561.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 156.003 hours/ns, 1.781 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 561.4 | 561.4 | 561.4 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035646 | 0.035646 | 0.035646 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15424 | 0.15424 | 0.15424 | 0.0 | 0.03 Other | | 0.01831 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312114 ave 312114 max 312114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312114 Ave neighs/atom = 78.0285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.779517847912, Press = -3.33687276235775 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22810.413 -22810.413 -22963.984 -22963.984 297.09225 297.09225 44243.437 44243.437 985.79817 985.79817 38000 -22816.002 -22816.002 -22968.175 -22968.175 294.3898 294.3898 44204.133 44204.133 2071.933 2071.933 Loop time of 559.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 155.451 hours/ns, 1.787 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 | 559.42 | 559.42 | 559.42 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035651 | 0.035651 | 0.035651 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.1552 | 0.1552 | 0.1552 | 0.0 | 0.03 Other | | 0.01863 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312128 ave 312128 max 312128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312128 Ave neighs/atom = 78.032 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.773444819103, Press = 1.0169822711784 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22816.002 -22816.002 -22968.175 -22968.175 294.3898 294.3898 44204.133 44204.133 2071.933 2071.933 39000 -22816.561 -22816.561 -22966.398 -22966.398 289.86911 289.86911 44281.681 44281.681 -1183.7173 -1183.7173 Loop time of 533.091 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 148.081 hours/ns, 1.876 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 | 532.89 | 532.89 | 532.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034907 | 0.034907 | 0.034907 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312116 ave 312116 max 312116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312116 Ave neighs/atom = 78.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.754035454626, Press = 0.00793123414554599 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22816.561 -22816.561 -22966.398 -22966.398 289.86911 289.86911 44281.681 44281.681 -1183.7173 -1183.7173 40000 -22815.298 -22815.298 -22966.579 -22966.579 292.66341 292.66341 44275.188 44275.188 -901.88059 -901.88059 Loop time of 521.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.905 hours/ns, 1.917 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 | 521.45 | 521.45 | 521.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034656 | 0.034656 | 0.034656 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15024 | 0.15024 | 0.15024 | 0.0 | 0.03 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312102 ave 312102 max 312102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312102 Ave neighs/atom = 78.0255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.726497988531, Press = -0.947501278162138 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22815.298 -22815.298 -22966.579 -22966.579 292.66341 292.66341 44275.188 44275.188 -901.88059 -901.88059 41000 -22818.055 -22818.055 -22969.824 -22969.824 293.6073 293.6073 44211.135 44211.135 1467.9007 1467.9007 Loop time of 527.024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.395 hours/ns, 1.897 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 | 526.82 | 526.82 | 526.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034836 | 0.034836 | 0.034836 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15148 | 0.15148 | 0.15148 | 0.0 | 0.03 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312132 ave 312132 max 312132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312132 Ave neighs/atom = 78.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.771329090125, Press = -0.478773895717462 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22818.055 -22818.055 -22969.824 -22969.824 293.6073 293.6073 44211.135 44211.135 1467.9007 1467.9007 42000 -22813.161 -22813.161 -22966.224 -22966.224 296.11094 296.11094 44260.939 44260.939 -271.43664 -271.43664 Loop time of 521.792 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.942 hours/ns, 1.916 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 | 521.59 | 521.59 | 521.59 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034564 | 0.034564 | 0.034564 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15159 | 0.15159 | 0.15159 | 0.0 | 0.03 Other | | 0.01781 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312162 ave 312162 max 312162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312162 Ave neighs/atom = 78.0405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.747460212237, Press = 0.845347515871413 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22813.161 -22813.161 -22966.224 -22966.224 296.11094 296.11094 44260.939 44260.939 -271.43664 -271.43664 43000 -22821.911 -22821.911 -22967.032 -22967.032 280.74663 280.74663 44308.63 44308.63 -2637.1432 -2637.1432 Loop time of 523.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.416 hours/ns, 1.910 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 | 523.29 | 523.29 | 523.29 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034608 | 0.034608 | 0.034608 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15084 | 0.15084 | 0.15084 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312140 ave 312140 max 312140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312140 Ave neighs/atom = 78.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.72388709878, Press = -2.64083531862019 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22821.911 -22821.911 -22967.032 -22967.032 280.74663 280.74663 44308.63 44308.63 -2637.1432 -2637.1432 44000 -22814.156 -22814.156 -22966.246 -22966.246 294.22846 294.22846 44208.512 44208.512 2197.599 2197.599 Loop time of 523.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.400 hours/ns, 1.910 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 | 523.23 | 523.23 | 523.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034711 | 0.034711 | 0.034711 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15074 | 0.15074 | 0.15074 | 0.0 | 0.03 Other | | 0.01799 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312064 ave 312064 max 312064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312064 Ave neighs/atom = 78.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.71064104966, Press = -1.33967197166849 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22814.156 -22814.156 -22966.246 -22966.246 294.22846 294.22846 44208.512 44208.512 2197.599 2197.599 45000 -22814.906 -22814.906 -22966.565 -22966.565 293.39462 293.39462 44256.503 44256.503 -42.088434 -42.088434 Loop time of 523.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.292 hours/ns, 1.912 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 | 522.85 | 522.85 | 522.85 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034491 | 0.034491 | 0.034491 | 0.0 | 0.01 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.03 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312108 ave 312108 max 312108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312108 Ave neighs/atom = 78.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.719796075567, Press = 0.806451689496654 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22814.906 -22814.906 -22966.565 -22966.565 293.39462 293.39462 44256.503 44256.503 -42.088434 -42.088434 46000 -22811.997 -22811.997 -22966.105 -22966.105 298.13391 298.13391 44295.779 44295.779 -1687.6215 -1687.6215 Loop time of 523.656 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.460 hours/ns, 1.910 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 | 523.45 | 523.45 | 523.45 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034519 | 0.034519 | 0.034519 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15305 | 0.15305 | 0.15305 | 0.0 | 0.03 Other | | 0.01782 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312124 ave 312124 max 312124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312124 Ave neighs/atom = 78.031 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.766984836461, Press = -1.16173501585667 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22811.997 -22811.997 -22966.105 -22966.105 298.13391 298.13391 44295.779 44295.779 -1687.6215 -1687.6215 47000 -22815.426 -22815.426 -22967.704 -22967.704 294.59199 294.59199 44254.653 44254.653 -129.19406 -129.19406 Loop time of 522.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.164 hours/ns, 1.914 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 | 522.39 | 522.39 | 522.39 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034465 | 0.034465 | 0.034465 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.03 Other | | 0.01778 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312116 ave 312116 max 312116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312116 Ave neighs/atom = 78.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.786614679298, Press = -1.03959405456779 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22815.426 -22815.426 -22967.704 -22967.704 294.59199 294.59199 44254.653 44254.653 -129.19406 -129.19406 48000 -22812.929 -22812.929 -22963.895 -22963.895 292.05272 292.05272 44247.077 44247.077 698.01832 698.01832 Loop time of 524.123 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.590 hours/ns, 1.908 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 | 523.92 | 523.92 | 523.92 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034582 | 0.034582 | 0.034582 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14993 | 0.14993 | 0.14993 | 0.0 | 0.03 Other | | 0.0179 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312110 ave 312110 max 312110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312110 Ave neighs/atom = 78.0275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.800042660917, Press = -0.204296031171852 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22812.929 -22812.929 -22963.895 -22963.895 292.05272 292.05272 44247.077 44247.077 698.01832 698.01832 49000 -22820.866 -22820.866 -22968.259 -22968.259 285.14174 285.14174 44269.703 44269.703 -961.22683 -961.22683 Loop time of 521.154 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.765 hours/ns, 1.919 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 | 520.95 | 520.95 | 520.95 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034385 | 0.034385 | 0.034385 | 0.0 | 0.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14983 | 0.14983 | 0.14983 | 0.0 | 0.03 Other | | 0.01777 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312146 ave 312146 max 312146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312146 Ave neighs/atom = 78.0365 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.780710164108, Press = -0.675043828202661 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22820.866 -22820.866 -22968.259 -22968.259 285.14174 285.14174 44269.703 44269.703 -961.22683 -961.22683 50000 -22813.396 -22813.396 -22965.747 -22965.747 294.73461 294.73461 44252.651 44252.651 131.21705 131.21705 Loop time of 522.079 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.022 hours/ns, 1.915 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 | 521.88 | 521.88 | 521.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034565 | 0.034565 | 0.034565 | 0.0 | 0.01 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15064 | 0.15064 | 0.15064 | 0.0 | 0.03 Other | | 0.01787 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312106 ave 312106 max 312106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312106 Ave neighs/atom = 78.0265 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.763561592666, Press = -1.3421347044846 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22813.396 -22813.396 -22965.747 -22965.747 294.73461 294.73461 44252.651 44252.651 131.21705 131.21705 51000 -22816.125 -22816.125 -22968.931 -22968.931 295.61239 295.61239 44217.476 44217.476 1427.5162 1427.5162 Loop time of 522.922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.256 hours/ns, 1.912 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 | 522.72 | 522.72 | 522.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034892 | 0.034892 | 0.034892 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.03 Other | | 0.01792 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312132 ave 312132 max 312132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312132 Ave neighs/atom = 78.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.794637891433, Press = 0.00560075628567939 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22816.125 -22816.125 -22968.931 -22968.931 295.61239 295.61239 44217.476 44217.476 1427.5162 1427.5162 52000 -22810.629 -22810.629 -22963.564 -22963.564 295.86372 295.86372 44309.814 44309.814 -2044.4082 -2044.4082 Loop time of 524.945 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.818 hours/ns, 1.905 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 | 524.74 | 524.74 | 524.74 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034826 | 0.034826 | 0.034826 | 0.0 | 0.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15071 | 0.15071 | 0.15071 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312182 ave 312182 max 312182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312182 Ave neighs/atom = 78.0455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837217408356, Press = 0.181865213465621 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22810.629 -22810.629 -22963.564 -22963.564 295.86372 295.86372 44309.814 44309.814 -2044.4082 -2044.4082 53000 -22817.275 -22817.275 -22969.32 -22969.32 294.14295 294.14295 44280.969 44280.969 -1601.1981 -1601.1981 Loop time of 523.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.397 hours/ns, 1.910 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 | 523.23 | 523.23 | 523.23 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034439 | 0.034439 | 0.034439 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312086 ave 312086 max 312086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312086 Ave neighs/atom = 78.0215 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.84992833669, Press = -1.89619701355079 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22817.275 -22817.275 -22969.32 -22969.32 294.14295 294.14295 44280.969 44280.969 -1601.1981 -1601.1981 54000 -22812.06 -22812.06 -22965.624 -22965.624 297.08045 297.08045 44210.319 44210.319 2277.264 2277.264 Loop time of 525.551 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 145.986 hours/ns, 1.903 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 | 525.35 | 525.35 | 525.35 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034502 | 0.034502 | 0.034502 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.03 Other | | 0.01779 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312114 ave 312114 max 312114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312114 Ave neighs/atom = 78.0285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.855923363794, Press = -0.684597521604447 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22812.06 -22812.06 -22965.624 -22965.624 297.08045 297.08045 44210.319 44210.319 2277.264 2277.264 55000 -22815.846 -22815.846 -22967.82 -22967.82 294.00261 294.00261 44268.889 44268.889 -758.13819 -758.13819 Loop time of 522.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.183 hours/ns, 1.913 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 | 522.46 | 522.46 | 522.46 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034392 | 0.034392 | 0.034392 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.03 Other | | 0.01779 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312154 ave 312154 max 312154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312154 Ave neighs/atom = 78.0385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.868521394486, Press = 0.0858581230457885 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22815.846 -22815.846 -22967.82 -22967.82 294.00261 294.00261 44268.889 44268.889 -758.13819 -758.13819 56000 -22814.836 -22814.836 -22965.263 -22965.263 291.01186 291.01186 44268.353 44268.353 -365.31519 -365.31519 Loop time of 523.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.279 hours/ns, 1.912 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 | 522.8 | 522.8 | 522.8 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034527 | 0.034527 | 0.034527 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15107 | 0.15107 | 0.15107 | 0.0 | 0.03 Other | | 0.01799 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312090 ave 312090 max 312090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312090 Ave neighs/atom = 78.0225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.913749963686, Press = -1.34615692965706 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22814.836 -22814.836 -22965.263 -22965.263 291.01186 291.01186 44268.353 44268.353 -365.31519 -365.31519 57000 -22812.587 -22812.587 -22964.733 -22964.733 294.33685 294.33685 44239.395 44239.395 970.28815 970.28815 Loop time of 522.992 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.275 hours/ns, 1.912 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 | 522.79 | 522.79 | 522.79 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034576 | 0.034576 | 0.034576 | 0.0 | 0.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15092 | 0.15092 | 0.15092 | 0.0 | 0.03 Other | | 0.01802 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312138 ave 312138 max 312138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312138 Ave neighs/atom = 78.0345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.932947292824, Press = -0.340902061325734 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22812.587 -22812.587 -22964.733 -22964.733 294.33685 294.33685 44239.395 44239.395 970.28815 970.28815 58000 -22818.298 -22818.298 -22966.138 -22966.138 286.00757 286.00757 44270.97 44270.97 -684.10014 -684.10014 Loop time of 519.587 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.330 hours/ns, 1.925 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 | 519.38 | 519.38 | 519.38 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036501 | 0.036501 | 0.036501 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15034 | 0.15034 | 0.15034 | 0.0 | 0.03 Other | | 0.01781 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312120 ave 312120 max 312120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312120 Ave neighs/atom = 78.03 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.949755800269, Press = 0.0363728443232104 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22818.298 -22818.298 -22966.138 -22966.138 286.00757 286.00757 44270.97 44270.97 -684.10014 -684.10014 59000 -22813.925 -22813.925 -22967.56 -22967.56 297.21627 297.21627 44278.628 44278.628 -1048.8601 -1048.8601 Loop time of 525.644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.012 hours/ns, 1.902 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 | 525.44 | 525.44 | 525.44 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034383 | 0.034383 | 0.034383 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 0.03 Other | | 0.01792 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312104 ave 312104 max 312104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312104 Ave neighs/atom = 78.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.958621907185, Press = -1.13709428651724 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22813.925 -22813.925 -22967.56 -22967.56 297.21627 297.21627 44278.628 44278.628 -1048.8601 -1048.8601 60000 -22816.624 -22816.624 -22966.834 -22966.834 290.59137 290.59137 44218.142 44218.142 1516.7384 1516.7384 Loop time of 525.612 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.003 hours/ns, 1.903 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 | 525.41 | 525.41 | 525.41 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034615 | 0.034615 | 0.034615 | 0.0 | 0.01 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.15032 | 0.15032 | 0.15032 | 0.0 | 0.03 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312100 ave 312100 max 312100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312100 Ave neighs/atom = 78.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.956454565314, Press = -0.606217627169624 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22816.624 -22816.624 -22966.834 -22966.834 290.59137 290.59137 44218.142 44218.142 1516.7384 1516.7384 61000 -22811.603 -22811.603 -22963.296 -22963.296 293.46162 293.46162 44260.288 44260.288 376.92166 376.92166 Loop time of 526.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.194 hours/ns, 1.900 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 | 526.1 | 526.1 | 526.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035178 | 0.035178 | 0.035178 | 0.0 | 0.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15086 | 0.15086 | 0.15086 | 0.0 | 0.03 Other | | 0.01793 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312136 ave 312136 max 312136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312136 Ave neighs/atom = 78.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.980646197095, Press = -0.426509506695214 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22811.603 -22811.603 -22963.296 -22963.296 293.46162 293.46162 44260.288 44260.288 376.92166 376.92166 62000 -22816.211 -22816.211 -22967.362 -22967.362 292.41196 292.41196 44273.249 44273.249 -886.83862 -886.83862 Loop time of 525.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.164 ns/day, 146.007 hours/ns, 1.902 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 | 525.42 | 525.42 | 525.42 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034881 | 0.034881 | 0.034881 | 0.0 | 0.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15031 | 0.15031 | 0.15031 | 0.0 | 0.03 Other | | 0.01788 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312114 ave 312114 max 312114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312114 Ave neighs/atom = 78.0285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.981473075409, Press = -0.389838417723718 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22816.211 -22816.211 -22967.362 -22967.362 292.41196 292.41196 44273.249 44273.249 -886.83862 -886.83862 63000 -22815.002 -22815.002 -22964.402 -22964.402 289.02471 289.02471 44256.616 44256.616 197.87725 197.87725 Loop time of 522.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.021 hours/ns, 1.915 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 | 521.87 | 521.87 | 521.87 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034242 | 0.034242 | 0.034242 | 0.0 | 0.01 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14981 | 0.14981 | 0.14981 | 0.0 | 0.03 Other | | 0.01778 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312104 ave 312104 max 312104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312104 Ave neighs/atom = 78.026 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.979198918577, Press = -1.10567582965765 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22815.002 -22815.002 -22964.402 -22964.402 289.02471 289.02471 44256.616 44256.616 197.87725 197.87725 64000 -22814.241 -22814.241 -22969.955 -22969.955 301.24034 301.24034 44201.91 44201.91 2025.0077 2025.0077 Loop time of 522.845 on 1 procs for 1000 steps with 4000 atoms Performance: 0.165 ns/day, 145.235 hours/ns, 1.913 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 | 522.64 | 522.64 | 522.64 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034216 | 0.034216 | 0.034216 | 0.0 | 0.01 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14912 | 0.14912 | 0.14912 | 0.0 | 0.03 Other | | 0.01766 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312136 ave 312136 max 312136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312136 Ave neighs/atom = 78.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.993576593372, Press = 0.381189238209514 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22814.241 -22814.241 -22969.955 -22969.955 301.24034 301.24034 44201.91 44201.91 2025.0077 2025.0077 65000 -22822.248 -22822.248 -22971.395 -22971.395 288.53478 288.53478 44280.753 44280.753 -1846.4634 -1846.4634 Loop time of 521.892 on 1 procs for 1000 steps with 4000 atoms Performance: 0.166 ns/day, 144.970 hours/ns, 1.916 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 | 521.69 | 521.69 | 521.69 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034667 | 0.034667 | 0.034667 | 0.0 | 0.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14975 | 0.14975 | 0.14975 | 0.0 | 0.03 Other | | 0.01784 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312138 ave 312138 max 312138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312138 Ave neighs/atom = 78.0345 Neighbor list builds = 0 Dangerous builds = 0 44256.1013000376 LAMMPS calculation completed