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 = 5.43 5.43 5.43 Created orthogonal box = (0 0 0) to (54.3 54.3 54.3) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.020803 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 160103.389875528 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -41811.509 -41811.509 -42155.97 -42155.97 333.15 333.15 160103.39 160103.39 2298.0514 2298.0514 1000 -41472.057 -41472.057 -41824.404 -41824.404 340.77654 340.77654 160880.9 160880.9 -641.99793 -641.99793 Loop time of 73.3217 on 1 procs for 1000 steps with 8000 atoms Performance: 1.178 ns/day, 20.367 hours/ns, 13.639 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.239 | 72.239 | 72.239 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23726 | 0.23726 | 0.23726 | 0.0 | 0.32 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.77193 | 0.77193 | 0.77193 | 0.0 | 1.05 Other | | 0.07372 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -41472.057 -41472.057 -41824.404 -41824.404 340.77654 340.77654 160880.9 160880.9 -641.99793 -641.99793 2000 -41490.168 -41490.168 -41835.721 -41835.721 334.20682 334.20682 160626.01 160626.01 677.38555 677.38555 Loop time of 77.3458 on 1 procs for 1000 steps with 8000 atoms Performance: 1.117 ns/day, 21.485 hours/ns, 12.929 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.326 | 76.326 | 76.326 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071743 | 0.071743 | 0.071743 | 0.0 | 0.09 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.85357 | 0.85357 | 0.85357 | 0.0 | 1.10 Other | | 0.09459 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6724 ave 6724 max 6724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279926 ave 279926 max 279926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279926 Ave neighs/atom = 34.9907 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -41490.168 -41490.168 -41835.721 -41835.721 334.20682 334.20682 160626.01 160626.01 677.38555 677.38555 3000 -41494.361 -41494.361 -41842.158 -41842.158 336.37656 336.37656 160753.61 160753.61 -192.57891 -192.57891 Loop time of 77.1971 on 1 procs for 1000 steps with 8000 atoms Performance: 1.119 ns/day, 21.444 hours/ns, 12.954 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.129 | 76.129 | 76.129 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15113 | 0.15113 | 0.15113 | 0.0 | 0.20 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.86213 | 0.86213 | 0.86213 | 0.0 | 1.12 Other | | 0.05433 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279910 ave 279910 max 279910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279910 Ave neighs/atom = 34.9888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -41494.361 -41494.361 -41842.158 -41842.158 336.37656 336.37656 160753.61 160753.61 -192.57891 -192.57891 4000 -41480.169 -41480.169 -41829.826 -41829.826 338.176 338.176 160756.85 160756.85 129.98476 129.98476 Loop time of 78.0579 on 1 procs for 1000 steps with 8000 atoms Performance: 1.107 ns/day, 21.683 hours/ns, 12.811 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.986 | 76.986 | 76.986 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20229 | 0.20229 | 0.20229 | 0.0 | 0.26 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 0.79491 | 0.79491 | 0.79491 | 0.0 | 1.02 Other | | 0.07451 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279560 ave 279560 max 279560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279560 Ave neighs/atom = 34.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -41480.169 -41480.169 -41829.826 -41829.826 338.176 338.176 160756.85 160756.85 129.98476 129.98476 5000 -41493.158 -41493.158 -41830.5 -41830.5 326.26479 326.26479 160730.19 160730.19 -92.11063 -92.11063 Loop time of 76.821 on 1 procs for 1000 steps with 8000 atoms Performance: 1.125 ns/day, 21.339 hours/ns, 13.017 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.72 | 75.72 | 75.72 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12298 | 0.12298 | 0.12298 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.90354 | 0.90354 | 0.90354 | 0.0 | 1.18 Other | | 0.07424 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279784 ave 279784 max 279784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279784 Ave neighs/atom = 34.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 329.466202715527, Press = 319.535170672768 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -41493.158 -41493.158 -41830.5 -41830.5 326.26479 326.26479 160730.19 160730.19 -92.11063 -92.11063 6000 -41489.045 -41489.045 -41832.438 -41832.438 332.1174 332.1174 160698.66 160698.66 269.56198 269.56198 Loop time of 76.6399 on 1 procs for 1000 steps with 8000 atoms Performance: 1.127 ns/day, 21.289 hours/ns, 13.048 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.392 | 75.392 | 75.392 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18122 | 0.18122 | 0.18122 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.99271 | 0.99271 | 0.99271 | 0.0 | 1.30 Other | | 0.07393 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279752 ave 279752 max 279752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279752 Ave neighs/atom = 34.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.34340200924, Press = -4.34372067023175 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -41489.045 -41489.045 -41832.438 -41832.438 332.1174 332.1174 160698.66 160698.66 269.56198 269.56198 7000 -41482.076 -41482.076 -41830.498 -41830.498 336.9803 336.9803 160775.02 160775.02 18.978182 18.978182 Loop time of 76.3936 on 1 procs for 1000 steps with 8000 atoms Performance: 1.131 ns/day, 21.220 hours/ns, 13.090 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.26 | 75.26 | 75.26 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.86739 | 0.86739 | 0.86739 | 0.0 | 1.14 Other | | 0.114 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279764 ave 279764 max 279764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279764 Ave neighs/atom = 34.9705 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.054516021376, Press = 19.2100172789824 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -41482.076 -41482.076 -41830.498 -41830.498 336.9803 336.9803 160775.02 160775.02 18.978182 18.978182 8000 -41493.434 -41493.434 -41832.808 -41832.808 328.22996 328.22996 160754.46 160754.46 -86.436565 -86.436565 Loop time of 78.296 on 1 procs for 1000 steps with 8000 atoms Performance: 1.104 ns/day, 21.749 hours/ns, 12.772 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.23 | 77.23 | 77.23 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16179 | 0.16179 | 0.16179 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.80979 | 0.80979 | 0.80979 | 0.0 | 1.03 Other | | 0.0948 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279756 ave 279756 max 279756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279756 Ave neighs/atom = 34.9695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.088728078382, Press = -0.498059812070743 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -41493.434 -41493.434 -41832.808 -41832.808 328.22996 328.22996 160754.46 160754.46 -86.436565 -86.436565 9000 -41486.12 -41486.12 -41833.53 -41833.53 336.00234 336.00234 160645.8 160645.8 609.81661 609.81661 Loop time of 78.0851 on 1 procs for 1000 steps with 8000 atoms Performance: 1.106 ns/day, 21.690 hours/ns, 12.807 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.682 | 76.682 | 76.682 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21128 | 0.21128 | 0.21128 | 0.0 | 0.27 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0678 | 1.0678 | 1.0678 | 0.0 | 1.37 Other | | 0.1242 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279896 ave 279896 max 279896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279896 Ave neighs/atom = 34.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.217069513723, Press = 8.01817608337011 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -41486.12 -41486.12 -41833.53 -41833.53 336.00234 336.00234 160645.8 160645.8 609.81661 609.81661 10000 -41488.014 -41488.014 -41830.195 -41830.195 330.94477 330.94477 160884.6 160884.6 -748.69835 -748.69835 Loop time of 75.8535 on 1 procs for 1000 steps with 8000 atoms Performance: 1.139 ns/day, 21.070 hours/ns, 13.183 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.798 | 74.798 | 74.798 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13164 | 0.13164 | 0.13164 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.80997 | 0.80997 | 0.80997 | 0.0 | 1.07 Other | | 0.114 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279692 ave 279692 max 279692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279692 Ave neighs/atom = 34.9615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.095127864467, Press = 0.952344936252302 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -41488.014 -41488.014 -41830.195 -41830.195 330.94477 330.94477 160884.6 160884.6 -748.69835 -748.69835 11000 -41490.369 -41490.369 -41832.798 -41832.798 331.18399 331.18399 160639.1 160639.1 685.31917 685.31917 Loop time of 76.7874 on 1 procs for 1000 steps with 8000 atoms Performance: 1.125 ns/day, 21.330 hours/ns, 13.023 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.597 | 75.597 | 75.597 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17207 | 0.17207 | 0.17207 | 0.0 | 0.22 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.96395 | 0.96395 | 0.96395 | 0.0 | 1.26 Other | | 0.05446 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6724 ave 6724 max 6724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279730 ave 279730 max 279730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279730 Ave neighs/atom = 34.9663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.129029166378, Press = 4.81789899407209 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -41490.369 -41490.369 -41832.798 -41832.798 331.18399 331.18399 160639.1 160639.1 685.31917 685.31917 12000 -41487.464 -41487.464 -41832.827 -41832.827 334.02234 334.02234 160791.88 160791.88 -172.76666 -172.76666 Loop time of 74.9683 on 1 procs for 1000 steps with 8000 atoms Performance: 1.152 ns/day, 20.825 hours/ns, 13.339 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.792 | 73.792 | 73.792 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17223 | 0.17223 | 0.17223 | 0.0 | 0.23 OutputOutput | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.92064 | 0.92064 | 0.92064 | 0.0 | 1.24 Other | | 0.1351 | | | 0.18 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279434 ave 279434 max 279434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279434 Ave neighs/atom = 34.9293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.458619607312, Press = -0.847455749801599 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -41524.265 -41524.265 -41848.437 -41848.437 313.5272 313.5272 160592.01 160592.01 445.05001 445.05001 13000 -41523.301 -41523.301 -41849.337 -41849.337 315.32967 315.32967 160785.55 160785.55 -642.0421 -642.0421 Loop time of 73.8157 on 1 procs for 1000 steps with 8000 atoms Performance: 1.170 ns/day, 20.504 hours/ns, 13.547 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.92 | 72.92 | 72.92 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15318 | 0.15318 | 0.15318 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.66828 | 0.66828 | 0.66828 | 0.0 | 0.91 Other | | 0.0745 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279734 ave 279734 max 279734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279734 Ave neighs/atom = 34.9667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.500419674162, Press = -2.15283932056827 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -41523.301 -41523.301 -41849.337 -41849.337 315.32967 315.32967 160785.55 160785.55 -642.0421 -642.0421 14000 -41529.398 -41529.398 -41853.359 -41853.359 313.32311 313.32311 160489.21 160489.21 849.70754 849.70754 Loop time of 70.36 on 1 procs for 1000 steps with 8000 atoms Performance: 1.228 ns/day, 19.544 hours/ns, 14.213 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.225 | 69.225 | 69.225 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13193 | 0.13193 | 0.13193 | 0.0 | 0.19 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.8885 | 0.8885 | 0.8885 | 0.0 | 1.26 Other | | 0.1145 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279240 ave 279240 max 279240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279240 Ave neighs/atom = 34.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.529764081379, Press = -1.19314118813799 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -41529.398 -41529.398 -41853.359 -41853.359 313.32311 313.32311 160489.21 160489.21 849.70754 849.70754 15000 -41519.505 -41519.505 -41844.014 -41844.014 313.85383 313.85383 160829.51 160829.51 -820.69398 -820.69398 Loop time of 68.752 on 1 procs for 1000 steps with 8000 atoms Performance: 1.257 ns/day, 19.098 hours/ns, 14.545 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.917 | 67.917 | 67.917 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11174 | 0.11174 | 0.11174 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.65895 | 0.65895 | 0.65895 | 0.0 | 0.96 Other | | 0.06478 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279556 ave 279556 max 279556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279556 Ave neighs/atom = 34.9445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.647204329853, Press = -2.72880620394304 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -41519.505 -41519.505 -41844.014 -41844.014 313.85383 313.85383 160829.51 160829.51 -820.69398 -820.69398 16000 -41523.234 -41523.234 -41850.291 -41850.291 316.31776 316.31776 160608.04 160608.04 122.85675 122.85675 Loop time of 66.803 on 1 procs for 1000 steps with 8000 atoms Performance: 1.293 ns/day, 18.556 hours/ns, 14.969 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.866 | 65.866 | 65.866 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17168 | 0.17168 | 0.17168 | 0.0 | 0.26 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.66998 | 0.66998 | 0.66998 | 0.0 | 1.00 Other | | 0.09495 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279194 ave 279194 max 279194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279194 Ave neighs/atom = 34.8993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.639584559831, Press = 0.185668247248103 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -41523.234 -41523.234 -41850.291 -41850.291 316.31776 316.31776 160608.04 160608.04 122.85675 122.85675 17000 -41533.529 -41533.529 -41856.689 -41856.689 312.54866 312.54866 160612.67 160612.67 15.786345 15.786345 Loop time of 65.6361 on 1 procs for 1000 steps with 8000 atoms Performance: 1.316 ns/day, 18.232 hours/ns, 15.236 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.721 | 64.721 | 64.721 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13105 | 0.13105 | 0.13105 | 0.0 | 0.20 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.7137 | 0.7137 | 0.7137 | 0.0 | 1.09 Other | | 0.06997 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279356 ave 279356 max 279356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279356 Ave neighs/atom = 34.9195 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.513841794136, Press = -2.85760752461762 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -41533.529 -41533.529 -41856.689 -41856.689 312.54866 312.54866 160612.67 160612.67 15.786345 15.786345 18000 -41527.972 -41527.972 -41853.14 -41853.14 314.48957 314.48957 160745.57 160745.57 -507.94189 -507.94189 Loop time of 64.8189 on 1 procs for 1000 steps with 8000 atoms Performance: 1.333 ns/day, 18.005 hours/ns, 15.428 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.802 | 63.802 | 63.802 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091709 | 0.091709 | 0.091709 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.8499 | 0.8499 | 0.8499 | 0.0 | 1.31 Other | | 0.07504 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279264 ave 279264 max 279264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279264 Ave neighs/atom = 34.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.441493012021, Press = -0.900673097747222 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -41527.972 -41527.972 -41853.14 -41853.14 314.48957 314.48957 160745.57 160745.57 -507.94189 -507.94189 19000 -41532.354 -41532.354 -41853.779 -41853.779 310.87019 310.87019 160474.81 160474.81 1009.0361 1009.0361 Loop time of 64.7596 on 1 procs for 1000 steps with 8000 atoms Performance: 1.334 ns/day, 17.989 hours/ns, 15.442 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.817 | 63.817 | 63.817 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091257 | 0.091257 | 0.091257 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.7859 | 0.7859 | 0.7859 | 0.0 | 1.21 Other | | 0.06577 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279370 ave 279370 max 279370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279370 Ave neighs/atom = 34.9213 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.30661354739, Press = -0.881433785226348 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -41532.354 -41532.354 -41853.779 -41853.779 310.87019 310.87019 160474.81 160474.81 1009.0361 1009.0361 20000 -41527.188 -41527.188 -41852.099 -41852.099 314.24134 314.24134 160711.34 160711.34 -314.14569 -314.14569 Loop time of 67.4596 on 1 procs for 1000 steps with 8000 atoms Performance: 1.281 ns/day, 18.739 hours/ns, 14.824 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 | 66.575 | 66.575 | 66.575 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071407 | 0.071407 | 0.071407 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.75822 | 0.75822 | 0.75822 | 0.0 | 1.12 Other | | 0.05476 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279820 ave 279820 max 279820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279820 Ave neighs/atom = 34.9775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.28632446598, Press = -1.92094686943609 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -41527.188 -41527.188 -41852.099 -41852.099 314.24134 314.24134 160711.34 160711.34 -314.14569 -314.14569 21000 -41529.342 -41529.342 -41853.233 -41853.233 313.25611 313.25611 160684.41 160684.41 -276.43781 -276.43781 Loop time of 66.113 on 1 procs for 1000 steps with 8000 atoms Performance: 1.307 ns/day, 18.365 hours/ns, 15.126 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.035 | 65.035 | 65.035 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15186 | 0.15186 | 0.15186 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.82121 | 0.82121 | 0.82121 | 0.0 | 1.24 Other | | 0.1047 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279228 ave 279228 max 279228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279228 Ave neighs/atom = 34.9035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.172811844206, Press = -0.303266790541164 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -41529.342 -41529.342 -41853.233 -41853.233 313.25611 313.25611 160684.41 160684.41 -276.43781 -276.43781 22000 -41531.937 -41531.937 -41853.567 -41853.567 311.06866 311.06866 160702.16 160702.16 -426.12706 -426.12706 Loop time of 64.4653 on 1 procs for 1000 steps with 8000 atoms Performance: 1.340 ns/day, 17.907 hours/ns, 15.512 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.535 | 63.535 | 63.535 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13159 | 0.13159 | 0.13159 | 0.0 | 0.20 Output | 8.893e-05 | 8.893e-05 | 8.893e-05 | 0.0 | 0.00 Modify | 0.73097 | 0.73097 | 0.73097 | 0.0 | 1.13 Other | | 0.06794 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279358 ave 279358 max 279358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279358 Ave neighs/atom = 34.9198 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.157221263509, Press = -2.26894526054621 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -41531.937 -41531.937 -41853.567 -41853.567 311.06866 311.06866 160702.16 160702.16 -426.12706 -426.12706 23000 -41524.84 -41524.84 -41850.631 -41850.631 315.09344 315.09344 160767.36 160767.36 -515.51242 -515.51242 Loop time of 63.9525 on 1 procs for 1000 steps with 8000 atoms Performance: 1.351 ns/day, 17.765 hours/ns, 15.637 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.096 | 63.096 | 63.096 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.67199 | 0.67199 | 0.67199 | 0.0 | 1.05 Other | | 0.0734 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279258 ave 279258 max 279258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279258 Ave neighs/atom = 34.9072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.119143334079, Press = 1.1849410710502 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -41524.84 -41524.84 -41850.631 -41850.631 315.09344 315.09344 160767.36 160767.36 -515.51242 -515.51242 24000 -41532.088 -41532.088 -41852.446 -41852.446 309.83847 309.83847 160537.21 160537.21 521.25393 521.25393 Loop time of 66.2516 on 1 procs for 1000 steps with 8000 atoms Performance: 1.304 ns/day, 18.403 hours/ns, 15.094 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.978 | 64.978 | 64.978 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12157 | 0.12157 | 0.12157 | 0.0 | 0.18 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.97733 | 0.97733 | 0.97733 | 0.0 | 1.48 Other | | 0.1746 | | | 0.26 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279448 ave 279448 max 279448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279448 Ave neighs/atom = 34.931 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.097948076754, Press = -1.20204819348962 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -41532.088 -41532.088 -41852.446 -41852.446 309.83847 309.83847 160537.21 160537.21 521.25393 521.25393 25000 -41525.041 -41525.041 -41848.087 -41848.087 312.43811 312.43811 160796.91 160796.91 -637.45256 -637.45256 Loop time of 64.5583 on 1 procs for 1000 steps with 8000 atoms Performance: 1.338 ns/day, 17.933 hours/ns, 15.490 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.624 | 63.624 | 63.624 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22122 | 0.22122 | 0.22122 | 0.0 | 0.34 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.61871 | 0.61871 | 0.61871 | 0.0 | 0.96 Other | | 0.09452 | | | 0.15 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279454 ave 279454 max 279454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279454 Ave neighs/atom = 34.9318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.051844685163, Press = -0.769954347562092 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -41525.041 -41525.041 -41848.087 -41848.087 312.43811 312.43811 160796.91 160796.91 -637.45256 -637.45256 26000 -41528.402 -41528.402 -41851.538 -41851.538 312.52512 312.52512 160513.21 160513.21 746.54772 746.54772 Loop time of 65.0506 on 1 procs for 1000 steps with 8000 atoms Performance: 1.328 ns/day, 18.070 hours/ns, 15.373 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 | 63.935 | 63.935 | 63.935 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15178 | 0.15178 | 0.15178 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.8885 | 0.8885 | 0.8885 | 0.0 | 1.37 Other | | 0.0755 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279260 ave 279260 max 279260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279260 Ave neighs/atom = 34.9075 Neighbor list builds = 0 Dangerous builds = 0 160655.464661782 LAMMPS calculation completed