LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.04093 4.04093 4.04093 Created orthogonal box = (0 0 0) to (40.4093 40.4093 40.4093) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.0405021 secs Initial system volume: 65984.6388884719 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10 ghost atom cutoff = 10 binsize = 5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.385 | 7.385 | 7.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15458.724 -15458.724 -15620.595 -15620.595 313.15 313.15 65984.639 65984.639 2620.2556 2620.2556 1000 -15286.599 -15286.599 -15459.413 -15459.413 334.31954 334.31954 67260.765 67260.765 1115.542 1115.542 Loop time of 72.4817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.192 ns/day, 20.134 hours/ns, 13.797 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.684 | 71.684 | 71.684 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2326 | 0.2326 | 0.2326 | 0.0 | 0.32 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.48381 | 0.48381 | 0.48381 | 0.0 | 0.67 Other | | 0.08151 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 992000 ave 992000 max 992000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 992000 Ave neighs/atom = 248 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -15286.599 -15286.599 -15459.413 -15459.413 334.31954 334.31954 67260.765 67260.765 1115.542 1115.542 2000 -15299.031 -15299.031 -15459.666 -15459.666 310.76006 310.76006 67311.072 67311.072 202.83373 202.83373 Loop time of 81.9877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.774 hours/ns, 12.197 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.226 | 81.226 | 81.226 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23368 | 0.23368 | 0.23368 | 0.0 | 0.29 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.5065 | 0.5065 | 0.5065 | 0.0 | 0.62 Other | | 0.02152 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289 ave 8289 max 8289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954958 ave 954958 max 954958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954958 Ave neighs/atom = 238.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -15299.031 -15299.031 -15459.666 -15459.666 310.76006 310.76006 67311.072 67311.072 202.83373 202.83373 3000 -15296.375 -15296.375 -15457.898 -15457.898 312.4779 312.4779 67348.657 67348.657 -140.07363 -140.07363 Loop time of 86.3525 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.987 hours/ns, 11.580 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.671 | 85.671 | 85.671 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18278 | 0.18278 | 0.18278 | 0.0 | 0.21 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.47724 | 0.47724 | 0.47724 | 0.0 | 0.55 Other | | 0.02181 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8321 ave 8321 max 8321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954254 ave 954254 max 954254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954254 Ave neighs/atom = 238.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -15296.375 -15296.375 -15457.898 -15457.898 312.4779 312.4779 67348.657 67348.657 -140.07363 -140.07363 4000 -15296.129 -15296.129 -15457.101 -15457.101 311.41033 311.41033 67356.865 67356.865 -135.19163 -135.19163 Loop time of 86.5063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.999 ns/day, 24.030 hours/ns, 11.560 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.558 | 85.558 | 85.558 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29504 | 0.29504 | 0.29504 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.60148 | 0.60148 | 0.60148 | 0.0 | 0.70 Other | | 0.05183 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8324 ave 8324 max 8324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953904 ave 953904 max 953904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953904 Ave neighs/atom = 238.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -15296.129 -15296.129 -15457.101 -15457.101 311.41033 311.41033 67356.865 67356.865 -135.19163 -135.19163 5000 -15298.012 -15298.012 -15459.051 -15459.051 311.54077 311.54077 67326.872 67326.872 151.17116 151.17116 Loop time of 86.8294 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.119 hours/ns, 11.517 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breaakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.721 | 84.721 | 84.721 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15386 | 0.15386 | 0.15386 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47018 | 0.47018 | 0.47018 | 0.0 | 0.55 Other | | 0.05162 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8311 ave 8311 max 8311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 959476 ave 959476 max 959476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 959476 Ave neighs/atom = 239.869 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 251.847720865376, Press = 75.0354641236684 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -15362.571 -15362.571 -15490.287 -15490.287 247.07479 247.07479 67125.625 67125.625 -767.88083 -767.88083 6000 -15357.461 -15357.461 -15490.413 -15490.413 257.2039 257.2039 66988.412 66988.412 1142.1584 1142.1584 Loop time of 85.7784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.007 ns/day, 23.827 hours/ns, 11.658 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.71 | 84.71 | 84.71 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21408 | 0.21408 | 0.21408 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.792 | 0.792 | 0.792 | 0.0 | 0.92 Other | | 0.06192 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8309 ave 8309 max 8309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 957682 ave 957682 max 957682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 957682 Ave neighs/atom = 239.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.795500548193, Press = 18.7535045386854 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -15357.461 -15357.461 -15490.413 -15490.413 257.2039 257.2039 66988.412 66988.412 1142.1584 1142.1584 7000 -15362.619 -15362.619 -15493.095 -15493.095 252.41519 252.41519 67146.678 67146.678 -1185.0827 -1185.0827 Loop time of 79.6447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.124 hours/ns, 12.556 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.844 | 78.844 | 78.844 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16461 | 0.16461 | 0.16461 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.59401 | 0.59401 | 0.59401 | 0.0 | 0.75 Other | | 0.04194 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8306 ave 8306 max 8306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 F FullNghs: 955558 ave 955558 max 955558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955558 Ave neighs/atom = 238.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.111662707413, Press = -5.20988793989792 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -15319.921 -15319.921 -15469.274 -15469.274 288.93331 288.93331 67189.799 67189.799 701.93049 701.93049 8000 -15315.296 -15315.296 -15470.072 -15470.072 299.42538 299.42538 67145.725 67145.725 1276.1623 1276.1623 Loop time of 78.5265 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.813 hours/ns, 12.735 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.883 | 77.883 | 77.883 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17436 | 0.17436 | 0.17436 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39768 | 0.39768 | 0.39768 | 0.0 | 0.51 Other | | 0.07142 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310 ave 8310 max 8310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956242 ave 956242 max 956242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956242 Ave neighs/atom = 239.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.185286921276, Press = 2.76811411737034 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -15315.296 -15315.296 -15470.072 -15470.072 299.42538 299.42538 67145.725 67145.725 1276.1623 1276.1623 9000 -15317.577 -15317.577 -15468.941 -15468.941 292.82284 292.82284 67155.106 67155.106 1207.8032 1207.8032 Loop time of 75.0143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.152 ns/day, 20.837 hours/ns, 13.331 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.196 | 74.196 | 74.196 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1942 | 0.1942 | 0.1942 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50261 | 0.50261 | 0.50261 | 0.0 | 0.67 Other | | 0.1219 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8281 ave 8281 max 8281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956790 ave 956790 max 956790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956790 Ave neighs/atom = 239.197 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.154580288014, Press = 6.72843896239158 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -15317.577 -15317.577 -15468.941 -15468.941 292.82284 292.82284 67155.106 67155.106 1207.8032 1207.8032 10000 -15322.516 -15322.516 -15473.998 -15473.998 293.05041 293.05041 67222.749 67222.749 -142.4308 -142.4308 Loop time of 75.3917 on 1 procs for 1000 steps with 4000 atoms Performance: 1.146 ns/day, 20.942 hours/ns, 13.264 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.515 | 74.515 | 74.515 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18446 | 0.18446 | 0.18446 | 0.0 | 0.24 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.63027 | 0.63027 | 0.63027 | 0.0 | 0.84 Other | | 0.06217 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8284 ave 8284 max 8284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956678 ave 956678 max 956678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956678 Ave neighs/atom = 239.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.101600835188, Press = 0.939112313840162 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -15322.516 -15322.516 -15473.998 -15473.998 293.05041 293.05041 67222.749 67222.749 -142.4308 -142.4308 11000 -15316.753 -15316.753 -15469.107 -15469.107 294.74009 294.74009 67281.924 67281.924 -492.98369 -492.98369 Loop time of 75.8716 on 1 procs for 1000 steps with 4000 atoms Performance: 1.139 ns/day, 21.075 hours/ns, 13.180 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.15 | 75.15 | 75.15 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11507 | 0.11507 | 0.11507 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55501 | 0.55501 | 0.55501 | 0.0 | 0.73 Other | | 0.05145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308 ave 8308 max 8308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955784 ave 955784 max 955784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955784 Ave neighs/atom = 238.946 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.847808824233, Press = -1.09017634451039 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -15316.753 -15316.753 -15469.107 -15469.107 294.74009 294.74009 67281.924 67281.924 -492.98369 -492.98369 12000 -15322.088 -15322.088 -15472.19 -15472.19 290.38115 290.38115 67237.851 67237.851 -195.23581 -195.23581 Loop time of 74.924 on 1 procs for 1000 steps with 4000 atoms Performance: 1.153 ns/day, 20.812 hours/ns, 13.347 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.252 | 74.252 | 74.252 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21449 | 0.21449 | 0.21449 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41614 | 0.41614 | 0.41614 | 0.0 | 0.75 Other | | 0.03181 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8270 ave 8270 max 8270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952276 ave 952276 max 952276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952276 Ave neighs/atom = 238.069 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847129452709, Press = 1.76948514663207 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -15276.663 -15276.663 -15449.558 -15449.558 334.47606 334.47606 67511.192 67511.192 -1237.7646 -1237.7646 13000 -15276.449 -15276.449 -15447.881 -15447.881 331.64605 331.64605 67417.21 67417.21 69.393445 69.393445 Loop time of 72.5218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.145 hours/ns, 13.789 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.771 | 71.771 | 71.771 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16587 | 0.16587 | 0.16587 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50341 | 0.50341 | 0.50341 | 0.0 | 0.69 Other | | 0.08176 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 951282 ave 951282 max 951282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 951282 Ave neighs/atom = 237.821 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981024584758, Press = 3.65101490910949 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -15276.449 -15276.449 -15447.881 -15447.881 331.64605 331.64605 67417.21 67417.21 69.393445 69.393445 14000 -15271.184 -15271.184 -15448.037 -15448.037 342.13379 342.13379 67373.27 67373.27 767.49036 767.49036 Loop time of 62.0639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.240 hours/ns, 16.112 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.395 | 61.395 | 61.395 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1324 | 0.1324 | 0.1324 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.47421 | 0.47421 | 0.47421 | 0.0 | 0.76 Other | | 0.06187 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8304 ave 8304 max 8304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952662 ave 952662 max 952662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952662 Ave neighs/atom = 238.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.981099145623, Press = 2.50693891499069 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -15318.353 -15318.353 -15468.724 -15468.724 290.90251 290.90251 67172.768 67172.768 980.94921 980.94921 15000 -15315.536 -15315.536 -15466.387 -15466.387 291.82981 291.82981 67270.442 67270.442 -48.195685 -48.195685 Loop time of 61.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.078 hours/ns, 16.265 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.866 | 60.866 | 60.866 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43434 | 0.43434 | 0.43434 | 0.0 | 0.71 Other | | 0.06895 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8312 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956368 ave 956368 max 956368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956368 Ave neighs/atom = 239.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.033876133506, Press = 2.90119412431125 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -15315.536 -15315.536 -15466.387 -15466.387 291.82981 291.82981 67270.442 67270.442 -48.195685 -48.195685 16000 -15320.482 -15320.482 -15467.373 -15467.373 284.17016 284.17016 67280.888 67280.888 -301.11585 -301.11585 Loop time of 59.4084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.454 ns/day, 16.502 hours/ns, 16.833 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.8 | 58.8 | 58.8 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094262 | 0.094262 | 0.094262 | 0.0 | 0.16 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.47262 | 0.47262 | 0.47262 | 0.0 | 0.80 Other | | 0.04152 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955068 ave 955068 max 955068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955068 Ave neighs/atom = 238.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.848424298586, Press = -0.162919355896444 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -15320.482 -15320.482 -15467.373 -15467.373 284.17016 284.17016 67280.888 67280.888 -301.11585 -301.11585 17000 -15318.589 -15318.589 -15471.17 -15471.17 295.17765 295.17765 67273.051 67273.051 -489.1354 -489.1354 Loop time of 55.4569 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.405 hours/ns, 18.032 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.97 | 54.97 | 54.97 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34144 | 0.34144 | 0.34144 | 0.0 | 0.62 Other | | 0.02129 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8301 ave 8301 max 8301 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954948 ave 954948 max 954948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954948 Ave neighs/atom = 238.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.837683371129, Press = -1.11699544832029 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -15318.589 -15318.589 -15471.17 -15471.17 295.17765 295.17765 67273.051 67273.051 -489.1354 -489.1354 18000 -15314.802 -15314.802 -15465.226 -15465.226 291.00654 291.00654 67311.41 67311.41 -427.58142 -427.58142 Loop time of 52.2348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.654 ns/day, 14.510 hours/ns, 19.144 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.777 | 51.777 | 51.777 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054299 | 0.054299 | 0.054299 | 0.0 | 0.10 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3823 | 0.3823 | 0.3823 | 0.0 | 0.73 Other | | 0.02139 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955036 ave 955036 max 955036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955036 Ave neighs/atom = 238.759 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.730918081421, Press = -1.97011650511585 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -15314.802 -15314.802 -15465.226 -15465.226 291.00654 291.00654 67311.41 67311.41 -427.58142 -427.58142 19000 -15318.373 -15318.373 -15470.307 -15470.307 293.92552 293.92552 67268.227 67268.227 -297.38171 -297.38171 Loop time of 50.009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.728 ns/day, 13.891 hours/ns, 19.996 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.418 | 49.418 | 49.418 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13362 | 0.13362 | 0.13362 | 0.0 | 0.27 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.41556 | 0.41556 | 0.41556 | 0.0 | 0.83 Other | | 0.04145 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8290 ave 8290 max 8290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954276 ave 954276 max 954276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954276 Ave neighs/atom = 238.569 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739452582615, Press = 2.60376196893218 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -15272.31 -15272.31 -15445.415 -15445.415 334.88431 334.88431 67387.978 67387.978 777.53975 777.53975 20000 -15278.354 -15278.354 -15447.438 -15447.438 327.10513 327.10513 67270.463 67270.463 2027.8866 2027.8866 Loop time of 53.7072 on 1 procs for 1000 steps with 4000 atoms Performance: 1.609 ns/day, 14.919 hours/ns, 18.619 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.138 | 53.138 | 53.138 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.44738 | 0.44738 | 0.44738 | 0.0 | 0.83 Other | | 0.02163 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8319 ave 8319 max 8319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953104 ave 953104 max 953104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953104 Ave neighs/atom = 238.276 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.709666768256, Press = -0.379052018346213 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -15278.354 -15278.354 -15447.438 -15447.438 327.10513 327.10513 67270.463 67270.463 2027.8866 2027.8866 21000 -15275.068 -15275.068 -15445.251 -15445.251 329.23068 329.23068 67441.915 67441.915 97.542638 97.542638 Loop time of 55.1365 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.316 hours/ns, 18.137 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.751 | 54.751 | 54.751 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073796 | 0.073796 | 0.073796 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29003 | 0.29003 | 0.29003 | 0.0 | 0.53 Other | | 0.02131 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8337 ave 8337 max 8337 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954844 ave 954844 max 954844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954844 Ave neighs/atom = 238.711 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.699642076794, Press = -1.71161853532738 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -15275.068 -15275.068 -15445.251 -15445.251 329.23068 329.23068 67441.915 67441.915 97.542638 97.542638 22000 -15266.59 -15266.59 -15440.811 -15440.811 337.04266 337.04266 67526.746 67526.746 -588.974 -588.974 Loop time of 57.1182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.513 ns/day, 15.866 hours/ns, 17.508 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.596 | 56.596 | 56.596 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073591 | 0.073591 | 0.073591 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40704 | 0.40704 | 0.40704 | 0.0 | 0.71 Other | | 0.04171 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8313 ave 8313 max 8313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952710 ave 952710 max 952710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952710 Ave neighs/atom = 238.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881768077792, Press = -0.711978098432794 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -15266.59 -15266.59 -15440.811 -15440.811 337.04266 337.04266 67526.746 67526.746 -588.974 -588.974 23000 -15276.494 -15276.494 -15451.753 -15451.753 339.04941 339.04941 67466.966 67466.966 -844.43414 -844.43414 Loop time of 55.0997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.568 ns/day, 15.305 hours/ns, 18.149 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.367 | 54.367 | 54.367 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13392 | 0.13392 | 0.13392 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52232 | 0.52232 | 0.52232 | 0.0 | 0.95 Other | | 0.07684 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 951154 ave 951154 max 951154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 951154 Ave neighs/atom = 237.788 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932324899842, Press = 1.4429145183696 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -15276.494 -15276.494 -15451.753 -15451.753 339.04941 339.04941 67466.966 67466.966 -844.43414 -844.43414 24000 -15273.501 -15273.501 -15445.257 -15445.257 332.27233 332.27233 67389.941 67389.941 756.58598 756.58598 Loop time of 56.1568 on 1 procs for 1000 steps with 4000 atoms Performance: 1.539 ns/day, 15.599 hours/ns, 17.807 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.611 | 55.611 | 55.611 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11379 | 0.11379 | 0.11379 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39052 | 0.39052 | 0.39052 | 0.0 | 0.70 Other | | 0.04155 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 951966 ave 951966 max 951966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 951966 Ave neighs/atom = 237.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98488097803, Press = 1.27534495083438 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -15273.501 -15273.501 -15445.257 -15445.257 332.27233 332.27233 67389.941 67389.941 756.58598 756.58598 25000 -15269.792 -15269.792 -15445.459 -15445.459 339.84122 339.84122 67423.166 67423.166 327.88744 327.88744 Loop time of 56.2493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.536 ns/day, 15.625 hours/ns, 17.778 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.586 | 55.586 | 55.586 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48826 | 0.48826 | 0.48826 | 0.0 | 0.87 Other | | 0.04162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953334 ave 953334 max 953334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953334 Ave neighs/atom = 238.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.032318887, Press = 0.491844981005486 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -15269.792 -15269.792 -15445.459 -15445.459 339.84122 339.84122 67423.166 67423.166 327.88744 327.88744 26000 -15274.956 -15274.956 -15444.955 -15444.955 328.87451 328.87451 67394.215 67394.215 730.51037 730.51037 Loop time of 57.6162 on 1 procs for 1000 steps with 4000 atoms Performance: 1.500 ns/day, 16.004 hours/ns, 17.356 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.969 | 56.969 | 56.969 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13455 | 0.13455 | 0.13455 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47137 | 0.47137 | 0.47137 | 0.0 | 0.82 Other | | 0.04151 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8321 ave 8321 max 8321 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952668 ave 952668 max 952668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952668 Ave neighs/atom = 238.167 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.151630679173, Press = -0.548883594178262 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -15274.956 -15274.956 -15444.955 -15444.955 328.87451 328.87451 67394.215 67394.215 730.51037 730.51037 27000 -15277.228 -15277.228 -15445.064 -15445.064 324.68998 324.68998 67417.629 67417.629 293.97603 293.97603 Loop time of 63.1555 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.543 hours/ns, 15.834 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.596 | 62.596 | 62.596 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12483 | 0.12483 | 0.12483 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39257 | 0.39257 | 0.39257 | 0.0 | 0.62 Other | | 0.04178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953074 ave 953074 max 953074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953074 Ave neighs/atom = 238.268 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.133027345784, Press = -0.861069731653072 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -15277.228 -15277.228 -15445.064 -15445.064 324.68998 324.68998 67417.629 67417.629 293.97603 293.97603 28000 -15274.806 -15274.806 -15447.055 -15447.055 333.22746 333.22746 67588.642 67588.642 -1931.6511 -1931.6511 Loop time of 61.4403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.067 hours/ns, 16.276 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.744 | 60.744 | 60.744 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47966 | 0.47966 | 0.47966 | 0.0 | 0.78 Other | | 0.06186 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8338 ave 8338 max 8338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952744 ave 952744 max 952744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952744 Ave neighs/atom = 238.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.119793399187, Press = 0.294522101505562 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -15274.806 -15274.806 -15447.055 -15447.055 333.22746 333.22746 67588.642 67588.642 -1931.6511 -1931.6511 29000 -15276.703 -15276.703 -15449.463 -15449.463 334.21568 334.21568 67426.677 67426.677 -177.62502 -177.62502 Loop time of 60.4174 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.783 hours/ns, 16.552 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.859 | 59.859 | 59.859 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16421 | 0.16421 | 0.16421 | 0.0 | 0.27 Output | 3.5048e-05e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47388 | 0.47388 | 0.47388 | 0.0 | 0.79 Other | | 0.08177 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8327 ave 8327 max 8327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 957050 ave 957050 max 957050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 957050 Ave neighs/atom = 239.262 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.824766293779, Press = -0.564475188225973 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -15315.418 -15315.418 -15469.422 -15469.422 297.93054 297.93054 67180.759 67180.759 800.35264 800.35264 30000 -15315.495 -15315.495 -15467.933 -15467.933 294.90157 294.90157 67207.847 67207.847 668.87081 668.87081 Loop time of 58.8632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.468 ns/day, 16.351 hours/ns, 16.989 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.474 | 58.474 | 58.474 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074015 | 0.074015 | 0.074015 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29382 | 0.29382 | 0.29382 | 0.0 | 0.50 Other | | 0.02146 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279 ave 8279 max 8279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956516 ave 956516 max 956516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956516 Ave neighs/atom = 239.129 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.796025319542, Press = 0.285869396808735 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -15315.495 -15315.495 -15467.933 -15467.933 294.90157 294.90157 67207.847 67207.847 668.87081 668.87081 31000 -15317.715 -15317.715 -15470.072 -15470.072 294.74393 294.74393 67239.225 67239.225 5.5546417 5.5546417 Loop time of 54.3004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.083 hours/ns, 18.416 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.637 | 53.637 | 53.637 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075398 | 0.075398 | 0.075398 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.52684 | 0.52684 | 0.52684 | 0.0 | 0.97 Other | | 0.06163 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8333 ave 8333 max 8333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955888 ave 955888 max 955888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955888 Ave neighs/atom = 238.972 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.818005114056, Press = -0.00819702592631583 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -15317.715 -15317.715 -15470.072 -15470.072 294.74393 294.74393 67239.225 67239.225 5.5546417 5.5546417 32000 -15314.937 -15314.937 -15467.351 -15467.351 294.85555 294.85555 67248.338 67248.338 105.1616 105.1616 Loop time of 52.1131 on 1 procs for 1000 steps with 4000 atoms Performance: 1.658 ns/day, 14.476 hours/ns, 19.189 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.584 | 51.584 | 51.584 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054108 | 0.054108 | 0.054108 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4538 | 0.4538 | 0.4538 | 0.0 | 0.87 Other | | 0.02163 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278 ave 8278 max 8278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955660 ave 955660 max 955660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955660 Ave neighs/atom = 238.915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.835292847945, Press = 0.0793583614731692 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -15314.937 -15314.937 -15467.351 -15467.351 294.85555 294.85555 67248.338 67248.338 105.1616 105.1616 33000 -15319.35 -15319.35 -15471.374 -15471.374 294.09987 294.09987 67246.852 67246.852 -213.19977 -213.19977 Loop time of 56.2803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.535 ns/day, 15.633 hours/ns, 17.768 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.701 | 55.701 | 55.701 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19437 | 0.19437 | 0.19437 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.363 | 0.363 | 0.363 | 0.0 | 0.64 Other | | 0.02171 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8318 ave 8318 max 8318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955484 ave 955484 max 955484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955484 Ave neighs/atom = 238.871 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.875474729001, Press = 0.353580817065014 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -15319.35 -15319.35 -15471.374 -15471.374 294.09987 294.09987 67246.852 67246.852 -213.19977 -213.19977 34000 -15314.906 -15314.906 -15466.246 -15466.246 292.77843 292.77843 67360.633 67360.633 -1133.6223 -1133.6223 Loop time of 56.6679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.741 hours/ns, 17.647 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.077 | 56.077 | 56.077 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17474 | 0.17474 | 0.17474 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39471 | 0.39471 | 0.39471 | 0.0 | 0.70 Other | | 0.02184 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282 ave 8282 max 8282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955378 ave 955378 max 955378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955378 Ave neighs/atom = 238.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.921839136431, Press = 0.789306207326816 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -15314.906 -15314.906 -15466.246 -15466.246 292.77843 292.77843 67360.633 67360.633 -1133.6223 -1133.6223 35000 -15315.775 -15315.775 -15467.702 -15467.702 293.91307 293.91307 67353.74 67353.74 -1184.665 -1184.665 Loop time of 55.5977 on 1 procs for 1000 steps with 4000 atoms Performance: 1.554 ns/day, 15.444 hours/ns, 17.986 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.08 | 55.08 | 55.08 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11419 | 0.11419 | 0.11419 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38231 | 0.38231 | 0.38231 | 0.0 | 0.69 Other | | 0.02123 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8295 ave 8295 max 8295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953686 ave 953686 max 953686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953686 Ave neighs/atom = 238.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.914758254135, Press = -0.114638639431906 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -15315.775 -15315.775 -15467.702 -15467.702 293.91307 293.91307 67353.74 67353.74 -1184.665 -1184.665 36000 -15319.001 -15319.001 -15466.393 -15466.393 285.13953 285.13953 67313.331 67313.331 -604.67089 -604.67089 Loop time of 49.7256 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.813 hours/ns, 20.110 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.137 | 49.137 | 49.137 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15438 | 0.15438 | 0.15438 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35267 | 0.35267 | 0.35267 | 0.0 | 0.71 Other | | 0.08162 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8312 ave 8312 max 8312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953750 ave 953750 max 953750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953750 Ave neighs/atom = 238.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.969463814612, Press = -0.522533491974048 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -15319.001 -15319.001 -15466.393 -15466.393 285.13953 285.13953 67313.331 67313.331 -604.67089 -604.67089 37000 -15311.006 -15311.006 -15466.754 -15466.754 301.30392 301.30392 67321.406 67321.406 -569.74033 -569.74033 Loop time of 60.4075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.780 hours/ns, 16.554 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.837 | 59.837 | 59.837 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13932 | 0.13932 | 0.13932 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4094 | 0.4094 | 0.4094 | 0.0 | 0.68 Other | | 0.02153 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8310 ave 8310 max 8310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954338 ave 954338 max 954338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954338 Ave neighs/atom = 238.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.023952626752, Press = -0.858714280090354 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -15311.006 -15311.006 -15466.754 -15466.754 301.30392 301.30392 67321.406 67321.406 -569.74033 -569.74033 38000 -15318.232 -15318.232 -15467.981 -15467.981 289.70067 289.70067 67225.325 67225.325 316.41914 316.41914 Loop time of 56.8155 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.782 hours/ns, 17.601 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.271 | 56.271 | 56.271 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1346 | 0.1346 | 0.1346 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34808 | 0.34808 | 0.34808 | 0.0 | 0.61 Other | | 0.0619 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8326 ave 8326 max 8326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954074 ave 954074 max 954074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954074 Ave neighs/atom = 238.518 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.042644869488, Press = -0.728020752498081 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -15318.232 -15318.232 -15467.981 -15467.981 289.70067 289.70067 67225.325 67225.325 316.41914 316.41914 39000 -15324.736 -15324.736 -15472.912 -15472.912 286.65565 286.65565 67176.926 67176.926 557.67505 557.67505 Loop time of 55.5196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.422 hours/ns, 18.012 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.99 | 54.99 | 54.99 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074498 | 0.074498 | 0.074498 | 0.0 | 0.13 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.43383 | 0.43383 | 0.43383 | 0.0 | 0.78 Other | | 0.02165 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8313 ave 8313 max 8313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955996 ave 955996 max 955996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955996 Ave neighs/atom = 238.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.032830834044, Press = -0.620420441085237 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -15324.736 -15324.736 -15472.912 -15472.912 286.65565 286.65565 67176.926 67176.926 557.67505 557.67505 40000 -15316.78 -15316.78 -15467.704 -15467.704 291.97172 291.97172 67209.627 67209.627 633.29799 633.29799 Loop time of 53.3819 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.828 hours/ns, 18.733 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.934 | 52.934 | 52.934 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08458 | 0.08458 | 0.08458 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33587 | 0.33587 | 0.33587 | 0.0 | 0.63 Other | | 0.02788 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8298 ave 8298 max 8298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 956492 ave 956492 max 956492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 956492 Ave neighs/atom = 239.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.987382580238, Press = -0.301592691539244 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -15316.78 -15316.78 -15467.704 -15467.704 291.97172 291.97172 67209.627 67209.627 633.29799 633.29799 41000 -15322.957 -15322.957 -15472.409 -15472.409 289.12392 289.12392 67196.595 67196.595 344.52139 344.52139 Loop time of 50.6425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.067 hours/ns, 19.746 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.093 | 50.093 | 50.093 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19446 | 0.19446 | 0.19446 | 0.0 | 0.38 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31307 | 0.31307 | 0.31307 | 0.0 | 0.62 Other | | 0.04165 | Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8315 ave 8315 max 8315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955238 ave 955238 max 955238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955238 Ave neighs/atom = 238.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.492719455892, Press = -1.31117603437459 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -15297.372 -15297.372 -15460.633 -15460.633 315.84022 315.84022 67240.763 67240.763 1021.6804 1021.6804 42000 -15299.634 -15299.634 -15462.756 -15462.756 315.5701 315.5701 67285.595 67285.595 275.54997 275.54997 Loop time of 45.7438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.889 ns/day, 12.707 hours/ns, 21.861 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.296 | 45.296 | 45.296 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053975 | 0.053975 | 0.053975 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3519 | 0.3519 | 0.3519 | 0.0 | 0.77 Other | | 0.04195 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8297 ave 8297 max 8297 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 955292 ave 955292 max 955292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 955292 Ave neighs/atom = 238.823 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484644365858, Press = -1.32018042476789 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -15299.634 -15299.634 -15462.756 -15462.756 315.5701 315.5701 67285.595 67285.595 275.54997 275.54997 43000 -15293.353 -15293.353 -15453.991 -15453.991 310.76469 310.76469 67379.347 67379.347 -173.69365 -173.69365 Loop time of 45.5011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.978 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.124 | 45.124 | 45.124 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074438 | 0.074438 | 0.074438 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28077 | 0.28077 | 0.28077 | 0.0 | 0.62 Other | | 0.02198 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8314 ave 8314 max 8314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954862 ave 954862 max 954862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954862 Ave neighs/atom = 238.715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.488074353733, Press = -0.884813309281305 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -15293.353 -15293.353 -15453.991 -15453.991 310.76469 310.76469 67379.347 67379.347 -173.69365 -173.69365 44000 -15299.248 -15299.248 -15458.168 -15458.168 307.44103 307.44103 67339.324 67339.324 -54.731744 -54.731744 Loop time of 37.4918 on 1 procs for 1000 steps with 4000 atoms Performance: 2.305 ns/day, 10.414 hours/ns, 26.673 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.135 | 37.135 | 37.135 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073739 | 0.073739 | 0.073739 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26082 | 0.26082 | 0.26082 | 0.0 | 0.70 Other | | 0.02184 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8291 ave 8291 max 8291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953648 ave 953648 max 953648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953648 Ave neighs/atom = 238.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.486265449592, Press = -0.56646384920254 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -15299.248 -15299.248 -15458.168 -15458.168 307.44103 307.44103 67339.324 67339.324 -54.731744 -54.731744 45000 -15293.469 -15293.469 -15457.003 -15457.003 316.36751 316.36751 67397.813 67397.813 -575.55272 -575.55272 Loop time of 37.3309 on 1 procs for 1000 steps with 4000 atoms Performance: 2.314 ns/day, 10.370 hours/ns, 26.787 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.919 | 36.919 | 36.919 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11461 | 0.11461 | 0.11461 | 0.0 | 0.31 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.27521 | 0.27521 | 0.27521 | 0.0 | 0.74 Other | | 0.02216 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953886 ave 953886 max 953886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953886 Ave neighs/atom = 238.471 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.534061672225, Press = -1.01503210985325 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -15293.469 -15293.469 -15457.003 -15457.003 316.36751 316.36751 67397.813 67397.813 -575.55272 -575.55272 46000 -15295.348 -15295.348 -15456.155 -15456.155 311.09114 311.09114 67452.63 67452.63 -1305.2789 -1305.2789 Loop time of 39.0553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.212 ns/day, 10.849 hours/ns, 25.605 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.694 | 38.694 | 38.694 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059247 | 0.059247 | 0.059247 | 0.0 | 0.15 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27925 | 0.27925 | 0.27925 | 0.0 | 0.72 Other | | 0.0226 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8339 ave 8339 max 8339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953154 ave 953154 max 953154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953154 Ave neighs/atom = 238.288 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.526496644841, Press = -1.04824639983435 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -15295.348 -15295.348 -15456.155 -15456.155 311.09114 311.09114 67452.63 67452.63 -1305.2789 -1305.2789 47000 -15301.797 -15301.797 -15462.051 -15462.051 310.02176 310.02176 67450.258 67450.258 -1771.296 -1771.296 Loop time of 35.7363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.418 ns/day, 9.927 hours/ns, 27.983 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.354 | 35.354 | 35.354 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10475 | 0.10475 | 0.10475 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25457 | 0.25457 | 0.25457 | 0.0 | 0.71 Other | | 0.02299 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8309 ave 8309 max 8309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952296 ave 952296 max 952296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952296 Ave neighs/atom = 238.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.495599717265, Press = -0.279954089403817 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -15301.797 -15301.797 -15462.051 -15462.051 310.02176 310.02176 67450.258 67450.258 -1771.296 -1771.296 48000 -15295.488 -15295.488 -15454.97 -15454.97 308.52794 308.52794 67403.327 67403.327 -550.30188 -550.30188 Loop time of 30.5711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.826 ns/day, 8.492 hours/ns, 32.711 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.267 | 30.267 | 30.267 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066253 | 0.066253 | 0.066253 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21515 | 0.21515 | 0.21515 | 0.0 | 0.70 Other | | 0.0222 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8315 ave 8315 max 8315 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952504 ave 952504 max 952504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952504 Ave neighs/atom = 238.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442879527134, Press = 0.127187262526712 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -15295.488 -15295.488 -15454.97 -15454.97 308.52794 308.52794 67403.327 67403.327 -550.30188 -550.30188 49000 -15299.407 -15299.407 -15459.887 -15459.887 310.46034 310.46034 67383.394 67383.394 -733.02868 -733.02868 Loop time of 28.1706 on 1 procs for 1000 steps with 4000 atoms Performance: 3.067 ns/day, 7.825 hours/ns, 35.498 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.892 | 27.892 | 27.892 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054513 | 0.054513 | 0.054513 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20214 | 0.20214 | 0.20214 | 0.0 | 0.72 Other | | 0.02207 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8282 ave 8282 max 8282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953058 ave 953058 max 953058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953058 Ave neighs/atom = 238.264 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41452235848, Press = -0.0902770370157715 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -15299.407 -15299.407 -15459.887 -15459.887 310.46034 310.46034 67383.394 67383.394 -733.02868 -733.02868 50000 -15293.295 -15293.295 -15457.613 -15457.613 317.88406 317.88406 67391.605 67391.605 -672.9829 -672.9829 Loop time of 32.8895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.627 ns/day, 9.136 hours/ns, 30.405 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 | 32.562 | 32.562 | 32.562 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094216 | 0.094216 | 0.094216 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21159 | 0.21159 | 0.21159 | 0.0 | 0.64 Other | | 0.02209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8284 ave 8284 max 8284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953382 ave 953382 max 953382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953382 Ave neighs/atom = 238.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.411916745968, Press = 0.163607861820611 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -15293.295 -15293.295 -15457.613 -15457.613 317.88406 317.88406 67391.605 67391.605 -672.9829 -672.9829 51000 -15299.874 -15299.874 -15460.532 -15460.532 310.80336 310.80336 67396.851 67396.851 -975.62457 -975.62457 Loop time of 35.7664 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.935 hours/ns, 27.959 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.416 | 35.416 | 35.416 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094975 | 0.094975 | 0.094975 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2335 | 0.2335 | 0.2335 | 0.0 | 0.65 Other | | 0.02196 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8325 ave 8325 max 8325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953258 ave 953258 max 953258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953258 Ave neighs/atom = 238.315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.442933787635, Press = 0.252531521117742 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -15299.874 -15299.874 -15460.532 -15460.532 310.80336 310.80336 67396.851 67396.851 -975.62457 -975.62457 52000 -15294.435 -15294.435 -15457.312 -15457.312 315.09759 315.09759 67494.293 67494.293 -1881.1211 -1881.1211 Loop time of 35.7611 on 1 procs for 1000 steps with 4000 atoms Performance: 2.416 ns/day, 9.934 hours/ns, 27.963 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.389 | 35.389 | 35.389 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074733 | 0.074733 | 0.074733 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27529 | 0.27529 | 0.27529 | 0.0 | 0.77 Other | | 0.02217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8295 ave 8295 max 8295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953298 ave 953298 max 953298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953298 Ave neighs/atom = 238.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.425190667025, Press = 1.1623166404989 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -15294.435 -15294.435 -15457.312 -15457.312 315.09759 315.09759 67494.293 67494.293 -1881.1211 -1881.1211 53000 -15300.255 -15300.255 -15459.627 -15459.627 308.31516 308.31516 67350.073 67350.073 -263.49832 -263.49832 Loop time of 34.1735 on 1 procs for 1000 steps with 4000 atoms Performance: 2.528 ns/day, 9.493 hours/ns, 29.262 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.763 | 33.763 | 33.763 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054791 | 0.054791 | 0.054791 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33329 | 0.33329 | 0.33329 | 0.0 | 0.98 Other | | 0.02201 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8309 ave 8309 max 8309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 951682 ave 951682 max 951682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 951682 Ave neighs/atom = 237.921 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.413450998561, Press = 0.949657126247463 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -15300.255 -15300.255 -15459.627 -15459.627 308.31516 308.31516 67350.073 67350.073 -263.49832 -263.49832 54000 -15293.024 -15293.024 -15453.209 -15453.209 309.88873 309.88873 67330.314 67330.314 570.98323 570.98323 Loop time of 36.2424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.384 ns/day, 10.067 hours/ns, 27.592 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.894 | 35.894 | 35.894 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054516 | 0.054516 | 0.054516 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27219 | 0.27219 | 0.27219 | 0.0 | 0.75 Other | | 0.02186 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8302 ave 8302 max 8302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953628 ave 953628 max 953628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953628 Ave neighs/atom = 238.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.41342907553, Press = 0.624121921543947 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -15293.024 -15293.024 -15453.209 -15453.209 309.88873 309.88873 67330.314 67330.314 570.98323 570.98323 55000 -15298.036 -15298.036 -15457.777 -15457.777 309.02919 309.02919 67298.759 67298.759 558.61149 558.61149 Loop time of 33.5156 on 1 procs for 1000 steps with 4000 atoms Performance: 2.578 ns/day, 9.310 hours/ns, 29.837 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.206 | 33.206 | 33.206 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07479 | 0.07479 | 0.07479 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21302 | 0.21302 | 0.21302 | 0.0 | 0.64 Other | | 0.02214 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8308 ave 8308 max 8308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953992 ave 953992 max 953992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953992 Ave neighs/atom = 238.498 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.408733300705, Press = 0.377600487559271 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -15298.036 -15298.036 -15457.777 -15457.777 309.02919 309.02919 67298.759 67298.759 558.61149 558.61149 56000 -15288.927 -15288.927 -15457.297 -15457.297 325.72369 325.72369 67359.002 67359.002 -12.362583 -12.362583 Loop time of 31.993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.887 hours/ns, 31.257 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.704 | 31.704 | 31.704 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074923 | 0.074923 | 0.074923 | 0.0 | 0.23 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.19182 | 0.19182 | 0.19182 | 0.0 | 0.60 Other | | 0.02193 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8355 ave 8355 max 8355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954410 ave 954410 max 954410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954410 Ave neighs/atom = 238.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44416246894, Press = -0.0655050297751701 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -15288.927 -15288.927 -15457.297 -15457.297 325.72369 325.72369 67359.002 67359.002 -12.362583 -12.362583 57000 -15296.851 -15296.851 -15456.975 -15456.975 309.77071 309.77071 67336.65 67336.65 199.88447 199.88447 Loop time of 37.9043 on 1 procs for 1000 steps with 4000 atoms Performance: 2.279 ns/day, 10.529 hours/ns, 26.382 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.537 | 37.537 | 37.537 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053847 | 0.053847 | 0.053847 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27162 | 0.27162 | 0.27162 | 0.0 | 0.72 Other | | 0.04171 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8293 ave 8293 max 8293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953690 ave 953690 max 953690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953690 Ave neighs/atom = 238.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.455376738256, Press = -0.0766100697013335 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -15296.851 -15296.851 -15456.975 -15456.975 309.77071 309.77071 67336.65 67336.65 199.88447 199.88447 58000 -15290.947 -15290.947 -15455.005 -15455.005 317.38308 317.38308 67362.152 67362.152 82.013196 82.013196 Loop time of 37.1203 on 1 procs for 1000 steps with 4000 atoms Performance: 2.328 ns/day, 10.311 hours/ns, 26.939 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.753 | 36.753 | 36.753 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054096 | 0.054096 | 0.054096 | 0.0 | 0.15 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23177 | 0.23177 | 0.23177 | 0.0 | 0.62 Other | | 0.08183 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8334 ave 8334 max 8334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953964 ave 953964 max 953964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953964 Ave neighs/atom = 238.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.484358606741, Press = -0.192422309079753 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -15290.947 -15290.947 -15455.005 -15455.005 317.38308 317.38308 67362.152 67362.152 82.013196 82.013196 59000 -15297.619 -15297.619 -15460.798 -15460.798 315.68131 315.68131 67317.97 67317.97 84.602978 84.602978 Loop time of 34.0668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.536 ns/day, 9.463 hours/ns, 29.354 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.741 | 33.741 | 33.741 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073151 | 0.073151 | 0.073151 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.21084 | 0.21084 | 0.21084 | 0.0 | 0.62 Other | | 0.04151 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8320 ave 8320 max 8320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953592 ave 953592 max 953592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953592 Ave neighs/atom = 238.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.502782278445, Press = -0.317526313957697 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -15297.619 -15297.619 -15460.798 -15460.798 315.68131 315.68131 67317.97 67317.97 84.602978 84.602978 60000 -15295.004 -15295.004 -15457.153 -15457.153 313.68818 313.68818 67334.887 67334.887 140.69381 140.69381 Loop time of 37.9998 on 1 procs for 1000 steps with 4000 atoms Performance: 2.274 ns/day, 10.556 hours/ns, 26.316 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.673 | 37.673 | 37.673 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053957 | 0.053957 | 0.053957 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23097 | 0.23097 | 0.23097 | 0.0 | 0.61 Other | | 0.04169 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8283 ave 8283 max 8283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954488 ave 954488 max 954488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954488 Ave neighs/atom = 238.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.521801376807, Press = -0.589962531301871 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -15295.004 -15295.004 -15457.153 -15457.153 313.68818 313.68818 67334.887 67334.887 140.69381 140.69381 61000 -15298.338 -15298.338 -15460.567 -15460.567 313.8425 313.8425 67379.789 67379.789 -682.84108 -682.84108 Loop time of 52.8201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.672 hours/ns, 18.932 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.103 | 52.103 | 52.103 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15452 | 0.15452 | 0.15452 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.47037 | 0.47037 | 0.47037 | 0.0 | 0.89 Other | | 0.09188 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8311 ave 8311 max 8311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954066 ave 954066 max 954066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954066 Ave neighs/atom = 238.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.51637268357, Press = -0.959240622062539 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -15298.338 -15298.338 -15460.567 -15460.567 313.8425 313.8425 67379.789 67379.789 -682.84108 -682.84108 62000 -15301.973 -15301.973 -15460.489 -15460.489 306.65952 306.65952 67359.897 67359.897 -528.20828 -528.20828 Loop time of 53.7837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.940 hours/ns, 18.593 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.24 | 53.24 | 53.24 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074017 | 0.074017 | 0.074017 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39806 | 0.39806 | 0.39806 | 0.0 | 0.74 Other | | 0.07191 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8260 ave 8260 max 8260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953288 ave 953288 max 953288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953288 Ave neighs/atom = 238.322 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.500706005506, Press = -0.822053155589586 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -15301.973 -15301.973 -15460.489 -15460.489 306.65952 306.65952 67359.897 67359.897 -528.20828 -528.20828 63000 -15296.996 -15296.996 -15459.168 -15459.168 313.73197 313.73197 67360.305 67360.305 -310.72629 -310.72629 Loop time of 55.3547 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.376 hours/ns, 18.065 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.82 | 54.82 | 54.82 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11397 | 0.11397 | 0.11397 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33888 | 0.33888 | 0.33888 | 0.0 | 0.61 Other | | 0.08188 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8278 ave 8278 max 8278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953648 ave 953648 max 953648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953648 Ave neighs/atom = 238.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.474030343688, Press = -0.334323587370003 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -15296.996 -15296.996 -15459.168 -15459.168 313.73197 313.73197 67360.305 67360.305 -310.72629 -310.72629 64000 -15300.894 -15300.894 -15460.174 -15460.174 308.1375 308.1375 67318.01 67318.01 48.679961 48.679961 Loop time of 48.0098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.800 ns/day, 13.336 hours/ns, 20.829 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.525 | 47.525 | 47.525 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054249 | 0.054249 | 0.054249 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40918 | 0.40918 | 0.40918 | 0.0 | 0.85 Other | | 0.02177 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8292 ave 8292 max 8292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953664 ave 953664 max 953664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953664 Ave neighs/atom = 238.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.471207209261, Press = -0.202856709878864 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -15300.894 -15300.894 -15460.174 -15460.174 308.1375 308.1375 67318.01 67318.01 48.679961 48.679961 65000 -15294.593 -15294.593 -15457.578 -15457.578 315.30535 315.30535 67327.333 67327.333 218.08842 218.08842 Loop time of 45.2053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.557 hours/ns, 22.121 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.778 | 44.778 | 44.778 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054262 | 0.054262 | 0.054262 | 0.0 | 0.12 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33088 | 0.33088 | 0.33088 | 0.0 | 0.73 Other | | 0.04179 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8289 ave 8289 max 8289 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954640 ave 954640 max 954640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954640 Ave neighs/atom = 238.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.44554924288, Press = -0.0639434043450817 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -15294.593 -15294.593 -15457.578 -15457.578 315.30535 315.30535 67327.333 67327.333 218.08842 218.08842 66000 -15303.02 -15303.02 -15463.508 -15463.508 310.47476 310.47476 67295.021 67295.021 67.989197 67.989197 Loop time of 43.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.975 hours/ns, 23.197 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.66 | 42.66 | 42.66 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054117 | 0.054117 | 0.054117 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35194 | 0.35194 | 0.35194 | 0.0 | 0.82 Other | | 0.04179 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8327 ave 8327 max 8327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954200 ave 954200 max 954200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954200 Ave neighs/atom = 238.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.415556108314, Press = 0.00554902924999584 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -15303.02 -15303.02 -15463.508 -15463.508 310.47476 310.47476 67295.021 67295.021 67.989197 67.989197 67000 -15294.903 -15294.903 -15459.624 -15459.624 318.66336 318.66336 67318.942 67318.942 134.56022 134.56022 Loop time of 42.2417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.734 hours/ns, 23.673 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.775 | 41.775 | 41.775 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2904 | 0.2904 | 0.2904 | 0.0 | 0.69 Other | | 0.06182 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8304 ave 8304 max 8304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954826 ave 954826 max 954826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954826 Ave neighs/atom = 238.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.393641159815, Press = -0.486987494991549 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -15294.903 -15294.903 -15459.624 -15459.624 318.66336 318.66336 67318.942 67318.942 134.56022 134.56022 68000 -15300.708 -15300.708 -15461.233 -15461.233 310.54571 310.54571 67269.664 67269.664 560.05384 560.05384 Loop time of 37.4152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.309 ns/day, 10.393 hours/ns, 26.727 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.059 | 37.059 | 37.059 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065131 | 0.065131 | 0.065131 | 0.0 | 0.17 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26948 | 0.26948 | 0.26948 | 0.0 | 0.72 Other | | 0.02155 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8323 ave 8323 max 8323 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954488 ave 954488 max 954488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954488 Ave neighs/atom = 238.622 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.361802182952, Press = -0.7685264392843 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -15300.708 -15300.708 -15461.233 -15461.233 310.54571 310.54571 67269.664 67269.664 560.05384 560.05384 69000 -15295.256 -15295.256 -15458.986 -15458.986 316.74825 316.74825 67358.187 67358.187 -318.02957 -318.02957 Loop time of 32.5057 on 1 procs for 1000 steps with 4000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.764 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 | 32.199 | 32.199 | 32.199 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074638 | 0.074638 | 0.074638 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21057 | 0.21057 | 0.21057 | 0.0 | 0.65 Other | | 0.02184 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8345 ave 8345 max 8345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954792 ave 954792 max 954792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954792 Ave neighs/atom = 238.698 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.321178862234, Press = -0.481967215393224 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -15295.256 -15295.256 -15458.986 -15458.986 316.74825 316.74825 67358.187 67358.187 -318.02957 -318.02957 70000 -15300.678 -15300.678 -15460.57 -15460.57 309.3219 309.3219 67345.049 67345.049 -310.57385 -310.57385 Loop time of 28.7888 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.997 hours/ns, 34.736 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.541 | 28.541 | 28.541 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053938 | 0.053938 | 0.053938 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17115 | 0.17115 | 0.17115 | 0.0 | 0.59 Other | | 0.02265 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8319 ave 8319 max 8319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 953740 ave 953740 max 953740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 953740 Ave neighs/atom = 238.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.312181983766, Press = -0.469793930160763 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -15300.678 -15300.678 -15460.57 -15460.57 309.3219 309.3219 67345.049 67345.049 -310.57385 -310.57385 71000 -15294.132 -15294.132 -15458.2 -15458.2 317.40017 317.40017 67458.633 67458.633 -1458.1453 -1458.1453 Loop time of 27.1838 on 1 procs for 1000 steps with 4000 atoms Performance: 3.178 ns/day, 7.551 hours/ns, 36.787 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 | 26.919 | 26.919 | 26.919 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053671 | 0.053671 | 0.053671 | 0.0 | 0.20 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18952 | 0.18952 | 0.18952 | 0.0 | 0.70 Other | | 0.02146 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8274 ave 8274 max 8274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 954118 ave 954118 max 954118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 954118 Ave neighs/atom = 238.53 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.286107692645, Press = -0.428646970868039 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -15294.132 -15294.132 -15458.2 -15458.2 317.40017 317.40017 67458.633 67458.633 -1458.1453 -1458.1453 72000 -15299.115 -15299.115 -15462 -15462 315.11287 315.11287 67475.763 67475.763 -1952.8679 -1952.8679 Loop time of 24.8046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.483 ns/day, 6.890 hours/ns, 40.315 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 | 24.558 | 24.558 | 24.558 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05407 | 0.05407 | 0.05407 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1705 | 0.1705 | 0.1705 | 0.0 | 0.69 Other | | 0.02183 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8279 ave 8279 max 8279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 952004 ave 952004 max 952004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 952004 Ave neighs/atom = 238.001 Neighbor list builds = 0 Dangerous builds = 0 67340.6634109156 LAMMPS calculation completed