LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.615 3.615 3.615 Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000350952 secs Initial system volume: 47241.6609139663 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.42838 ghost atom cutoff = 6.42838 binsize = 3.21419, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.42838 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13941.138 -13941.138 -14071.994 -14071.994 253.15 253.15 47241.661 47241.661 2958.6378 2958.6378 1000 -13801.723 -13801.723 -13937.908 -13937.908 263.45875 263.45875 48051.344 48051.344 -1697.6029 -1697.6029 Loop time of 16.1721 on 1 procs for 1000 steps with 4000 atoms Performance: 5.343 ns/day, 4.492 hours/ns, 61.835 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.495 | 15.495 | 15.495 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18906 | 0.18906 | 0.18906 | 0.0 | 1.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.3885 | 0.3885 | 0.3885 | 0.0 | 2.40 Other | | 0.09941 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13801.723 -13801.723 -13937.908 -13937.908 263.45875 263.45875 48051.344 48051.344 -1697.6029 -1697.6029 2000 -13813.932 -13813.932 -13939.939 -13939.939 243.76961 243.76961 47983.359 47983.359 388.93025 388.93025 Loop time of 15.9717 on 1 procs for 1000 steps with 4000 atoms Performance: 5.410 ns/day, 4.437 hours/ns, 62.611 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.519 | 15.519 | 15.519 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07913 | 0.07913 | 0.07913 | 0.0 | 0.50 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.33346 | 0.33346 | 0.33346 | 0.0 | 2.09 Other | | 0.0398 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341518 ave 341518 max 341518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341518 Ave neighs/atom = 85.3795 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13813.932 -13813.932 -13939.939 -13939.939 243.76961 243.76961 47983.359 47983.359 388.93025 388.93025 3000 -13808.148 -13808.148 -13935.101 -13935.101 245.59794 245.59794 47933.854 47933.854 2481.2823 2481.2823 Loop time of 15.7413 on 1 procs for 1000 steps with 4000 atoms Performance: 5.489 ns/day, 4.373 hours/ns, 63.527 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 | 15.344 | 15.344 | 15.344 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079189 | 0.079189 | 0.079189 | 0.0 | 0.50 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2986 | 0.2986 | 0.2986 | 0.0 | 1.90 Other | | 0.01968 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341834 ave 341834 max 341834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341834 Ave neighs/atom = 85.4585 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13808.148 -13808.148 -13935.101 -13935.101 245.59794 245.59794 47933.854 47933.854 2481.2823 2481.2823 4000 -13812.171 -13812.171 -13947.117 -13947.117 261.06276 261.06276 48009.766 48009.766 -1149.3708 -1149.3708 Loop time of 15.3928 on 1 procs for 1000 steps with 4000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.965 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.946 | 14.946 | 14.946 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078865 | 0.078865 | 0.078865 | 0.0 | 0.51 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.28811 | 0.28811 | 0.28811 | 0.0 | 1.87 Other | | 0.07946 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341742 ave 341742 max 341742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341742 Ave neighs/atom = 85.4355 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) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13812.171 -13812.171 -13947.117 -13947.117 261.06276 261.06276 48009.766 48009.766 -1149.3708 -1149.3708 5000 -13807.879 -13807.879 -13939.692 -13939.692 255.00222 255.00222 48063.348 48063.348 -2204.2876 -2204.2876 Loop time of 14.936 on 1 procs for 1000 steps with 4000 atoms Performance: 5.785 ns/day, 4.149 hours/ns, 66.952 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.58 | 14.58 | 14.58 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059028 | 0.059028 | 0.059028 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25744 | 0.25744 | 0.25744 | 0.0 | 1.72 Other | | 0.03934 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341870 ave 341870 max 341870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341870 Ave neighs/atom = 85.4675 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 257.554465419207, Press = 647.146024520615 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13807.879 -13807.879 -13939.692 -13939.692 255.00222 255.00222 48063.348 48063.348 -2204.2876 -2204.2876 6000 -13811.409 -13811.409 -13943.776 -13943.776 256.07162 256.07162 47981.733 47981.733 239.73895 239.73895 Loop time of 14.905 on 1 procs for 1000 steps with 4000 atoms Performance: 5.797 ns/day, 4.140 hours/ns, 67.091 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.242 | 14.242 | 14.242 | 0.0 | 95.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11947 | 0.11947 | 0.11947 | 0.0 | 0.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44331 | 0.44331 | 0.44331 | 0.0 | 2.97 Other | | 0.09982 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341510 ave 341510 max 341510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341510 Ave neighs/atom = 85.3775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.029332369804, Press = 41.500281252045 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13811.409 -13811.409 -13943.776 -13943.776 256.07162 256.07162 47981.733 47981.733 239.73895 239.73895 7000 -13808.216 -13808.216 -13939.723 -13939.723 254.40885 254.40885 48013.115 48013.115 -458.06134 -458.06134 Loop time of 14.8674 on 1 procs for 1000 steps with 4000 atoms Performance: 5.811 ns/day, 4.130 hours/ns, 67.261 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 | 14.365 | 14.365 | 14.365 | 0.0 | 96.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099272 | 0.099272 | 0.099272 | 0.0 | 0.67 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29365 | 0.29365 | 0.29365 | 0.0 | 1.98 Other | | 0.1097 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341794 ave 341794 max 341794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341794 Ave neighs/atom = 85.4485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.213339599425, Press = 40.6773626615437 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13808.216 -13808.216 -13939.723 -13939.723 254.40885 254.40885 48013.115 48013.115 -458.06134 -458.06134 8000 -13811.163 -13811.163 -13943.48 -13943.48 255.97599 255.97599 47991.663 47991.663 -88.873431 -88.873431 Loop time of 14.8018 on 1 procs for 1000 steps with 4000 atoms Performance: 5.837 ns/day, 4.112 hours/ns, 67.560 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 | 14.147 | 14.147 | 14.147 | 0.0 | 95.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096699 | 0.096699 | 0.096699 | 0.0 | 0.65 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.518 | 0.518 | 0.518 | 0.0 | 3.50 Other | | 0.03987 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341582 ave 341582 max 341582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341582 Ave neighs/atom = 85.3955 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.880796525855, Press = 14.2377170027682 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13811.163 -13811.163 -13943.48 -13943.48 255.97599 255.97599 47991.663 47991.663 -88.873431 -88.873431 9000 -13811.94 -13811.94 -13937.776 -13937.776 243.43672 243.43672 48010.381 48010.381 -172.91661 -172.91661 Loop time of 15.0351 on 1 procs for 1000 steps with 4000 atoms Performance: 5.747 ns/day, 4.176 hours/ns, 66.511 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 | 14.602 | 14.602 | 14.602 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070948 | 0.070948 | 0.070948 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32279 | 0.32279 | 0.32279 | 0.0 | 2.15 Other | | 0.03934 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341622 ave 341622 max 341622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341622 Ave neighs/atom = 85.4055 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.803693591453, Press = 15.0027628494842 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13811.94 -13811.94 -13937.776 -13937.776 243.43672 243.43672 48010.381 48010.381 -172.91661 -172.91661 10000 -13812.166 -13812.166 -13942.987 -13942.987 253.08192 253.08192 47981.035 47981.035 289.36315 289.36315 Loop time of 13.2485 on 1 procs for 1000 steps with 4000 atoms Performance: 6.521 ns/day, 3.680 hours/ns, 75.480 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.687 | 12.687 | 12.687 | 0.0 | 95.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078878 | 0.078878 | 0.078878 | 0.0 | 0.60 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.44267 | 0.44267 | 0.44267 | 0.0 | 3.34 Other | | 0.03954 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341656 ave 341656 max 341656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341656 Ave neighs/atom = 85.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.687912312147, Press = 19.5538492073049 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13812.166 -13812.166 -13942.987 -13942.987 253.08192 253.08192 47981.035 47981.035 289.36315 289.36315 11000 -13807.175 -13807.175 -13938.851 -13938.851 254.7356 254.7356 48002.139 48002.139 -99.525344 -99.525344 Loop time of 13.7889 on 1 procs for 1000 steps with 4000 atoms Performance: 6.266 ns/day, 3.830 hours/ns, 72.522 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 | 13.337 | 13.337 | 13.337 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099054 | 0.099054 | 0.099054 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3221 | 0.3221 | 0.3221 | 0.0 | 2.34 Other | | 0.03098 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341846 ave 341846 max 341846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341846 Ave neighs/atom = 85.4615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.053891946139, Press = 5.4495331910703 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13807.175 -13807.175 -13938.851 -13938.851 254.7356 254.7356 48002.139 48002.139 -99.525344 -99.525344 12000 -13810.001 -13810.001 -13941.818 -13941.818 255.00876 255.00876 48032.586 48032.586 -1334.5927 -1334.5927 Loop time of 13.9784 on 1 procs for 1000 steps with 4000 atoms Performance: 6.181 ns/day, 3.883 hours/ns, 71.539 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.549 | 13.549 | 13.549 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078999 | 0.078999 | 0.078999 | 0.0 | 0.57 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33089 | 0.33089 | 0.33089 | 0.0 | 2.37 Other | | 0.01935 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341684 ave 341684 max 341684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341684 Ave neighs/atom = 85.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.181145310514, Press = 14.0981208977636 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13810.001 -13810.001 -13941.818 -13941.818 255.00876 255.00876 48032.586 48032.586 -1334.5927 -1334.5927 13000 -13807.243 -13807.243 -13940.949 -13940.949 258.66399 258.66399 47959.502 47959.502 1454.0497 1454.0497 Loop time of 13.3183 on 1 procs for 1000 steps with 4000 atoms Performance: 6.487 ns/day, 3.700 hours/ns, 75.085 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.816 | 12.816 | 12.816 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09975 | 0.09975 | 0.09975 | 0.0 | 0.75 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32282 | 0.32282 | 0.32282 | 0.0 | 2.42 Other | | 0.07969 | | | 0.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341548 ave 341548 max 341548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341548 Ave neighs/atom = 85.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.408453379647, Press = 8.18217256808202 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13807.243 -13807.243 -13940.949 -13940.949 258.66399 258.66399 47959.502 47959.502 1454.0497 1454.0497 14000 -13807.815 -13807.815 -13940.793 -13940.793 257.25565 257.25565 48051.468 48051.468 -1819.8492 -1819.8492 Loop time of 13.1507 on 1 procs for 1000 steps with 4000 atoms Performance: 6.570 ns/day, 3.653 hours/ns, 76.042 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.731 | 12.731 | 12.731 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039243 | 0.039243 | 0.039243 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34055 | 0.34055 | 0.34055 | 0.0 | 2.59 Other | | 0.03943 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341766 ave 341766 max 341766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341766 Ave neighs/atom = 85.4415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.392138293048, Press = 0.701692474459769 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Teml Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13743.036 -13743.036 -13908.15 -13908.15 319.42478 319.42478 48122.224 48122.224 -113.07962 -113.07962 15000 -13748.425 -13748.425 -13904.302 -13904.302 301.55526 301.55526 48154.829 48154.829 -1306.57 -1306.57 Loop time of 13.1732 on 1 procs for 1000 steps with 4000 atoms Performance: 6.559 ns/day, 3.659 hours/ns, 75.912 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.702 | 12.702 | 12.702 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078762 | 0.078762 | 0.078762 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35233 | 0.35233 | 0.35233 | 0.0 | 2.67 Other | | 0.03975 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340510 ave 340510 max 340510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340510 Ave neighs/atom = 85.1275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.346043614832, Press = -4.62238259145693 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13748.425 -13748.425 -13904.302 -13904.302 301.55526 301.55526 48154.829 48154.829 -1306.57 -1306.57 16000 -13745.877 -13745.877 -13903.758 -13903.758 305.43279 305.43279 48173.436 48173.436 -1772.0325 -1772.0325 Loop time of 13.2986 on 1 procs for 1000 steps with 4000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.196 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.877 | 12.877 | 12.877 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058891 | 0.058891 | 0.058891 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32232 | 0.32232 | 0.32232 | 0.0 | 2.42 Other | | 0.03996 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340358 ave 340358 max 340358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340358 Ave neighs/atom = 85.0895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.258721466825, Press = 1.27963339231251 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13745.877 -13745.877 -13903.758 -13903.758 305.43279 305.43279 48173.436 48173.436 -1772.0325 -1772.0325 17000 -13748.99 -13748.99 -13908.568 -13908.568 308.71451 308.71451 48124.553 48124.553 -544.39222 -544.39222 Loop time of 12.2402 on 1 procs for 1000 steps with 4000 atoms Performance: 7.059 ns/day, 3.400 hours/ns, 81.698 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.829 | 11.829 | 11.829 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069396 | 0.069396 | 0.069396 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30347 | 0.30347 | 0.30347 | 0.0 | 2.88 Other | | 0.0597 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341614 ave 341614 max 341614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341614 Ave neighs/atom = 85.4035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.292560324315, Press = 5.8144710735287 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13808.447 -13808.447 -13941.297 -13941.297 257.00699 257.00699 47986.089 47986.089 334.73158 334.73158 18000 -13811.478 -13811.478 -13944.814 -13944.814 257.94773 257.94773 47992.487 47992.487 -197.66546 -197.66546 Loop time of 13.0001 on 1 procs for 1000 steps with 4000 atoms Performance: 6.646 ns/day, 3.611 hours/ns, 76.923 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.478 | 12.478 | 12.478 | 0.0 | 95.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059303 | 0.059303 | 0.059303 | 0.0 | 0.46 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42354 | 0.42354 | 0.42354 | 0.0 | 3.26 Other | | 0.03962 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341726 ave 341726 max 341726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341726 Ave neighs/atom = 85.4315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.148592966389, Press = 1.64276116380074 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13811.478 -13811.478 -13944.814 -13944.814 257.94773 257.94773 47992.487 47992.487 -197.66546 -197.66546 19000 -13811.821 -13811.821 -13941.906 -13941.906 251.6571 251.6571 48057.441 48057.441 -2309.7728 -2309.7728 Loop time of 10.8867 on 1 procs for 1000 steps with 4000 atoms Performance: 7.936 ns/day, 3.024 hours/ns, 91.856 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.564 | 10.564 | 10.564 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039267 | 0.039267 | 0.039267 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2635 | 0.2635 | 0.2635 | 0.0 | 2.42 Other | | 0.01968 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341808 ave 341808 max 341808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341808 Ave neighs/atom = 85.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.116900442148, Press = 5.28116427776669 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13811.821 -13811.821 -13941.906 -13941.906 251.6571 251.6571 48057.441 48057.441 -2309.7728 -2309.7728 20000 -13805.928 -13805.928 -13940.697 -13940.697 260.7187 260.7187 47930.772 47930.772 2354.0355 2354.0355 Loop time of 11.7839 on 1 procs for 1000 steps with 4000 atoms Performance: 7.332 ns/day, 3.273 hours/ns, 84.862 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.421 | 11.421 | 11.421 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079314 | 0.079314 | 0.079314 | 0.0 | 0.67 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26358 | 0.26358 | 0.26358 | 0.0 | 2.24 Other | | 0.01975 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341574 ave 341574 max 341574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341574 Ave neighs/atom = 85.3935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.08106129553, Press = 4.33824127468723 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13805.928 -13805.928 -13940.697 -13940.697 260.7187 260.7187 47930.772 47930.772 2354.0355 2354.0355 21000 -13810.994 -13810.994 -13941.755 -13941.755 252.96614 252.96614 48008.497 48008.497 -320.49023 -320.49023 Loop time of 9.84237 on 1 procs for 1000 steps with 4000 atoms Performance: 8.778 ns/day, 2.734 hours/ns, 101.602 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4496 | 9.4496 | 9.4496 | 0.0 | 96.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040721 | 0.040721 | 0.040721 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31238 | 0.31238 | 0.31238 | 0.0 | 3.17 Other | | 0.03962 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341716 ave 341716 max 341716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341716 Ave neighs/atom = 85.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.110369418207, Press = 3.89224010973844 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13810.994 -13810.994 -13941.755 -13941.755 252.96614 252.96614 48008.497 48008.497 -320.49023 -320.49023 22000 -13805.419 -13805.419 -13937.36 -13937.36 255.24966 255.24966 47998.54 47998.54 423.01184 423.01184 Loop time of 11.3346 on 1 procs for 1000 steps with 4000 atoms Performance: 7.623 ns/day, 3.149 hours/ns, 88.225 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.894 | 10.894 | 10.894 | 0.0 | 96.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058708 | 0.058708 | 0.058708 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36197 | 0.36197 | 0.36197 | 0.0 | 3.19 Other | | 0.01943 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341618 ave 341618 max 341618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341618 Ave neighs/atom = 85.4045 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.214051622171, Press = 3.90822160895289 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13805.419 -13805.419 -13937.36 -13937.36 255.24966 255.24966 47998.54 47998.54 423.01184 423.01184 23000 -13811.62 -13811.62 -13941.541 -13941.541 251.34239 251.34239 48016.374 48016.374 -838.01234 -838.01234 Loop time of 10.431 on 1 procs for 1000 steps with 4000 atoms Performance: 8.283 ns/day, 2.897 hours/ns, 95.868 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.131 | 10.131 | 10.131 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058978 | 0.058978 | 0.058978 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18201 | 0.18201 | 0.18201 | 0.0 | 1.74 Other | | 0.05944 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341518 ave 341518 max 341518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341518 Ave neighs/atom = 85.3795 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.25581410909, Press = 1.81549665185325 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13811.62 -13811.62 -13941.541 -13941.541 251.34239 251.34239 48016.374 48016.374 -838.01234 -838.01234 24000 -13813.496 -13813.496 -13943.817 -13943.817 252.11447 252.11447 48011.024 48011.024 -745.8575 -745.8575 Loop time of 9.76082 on 1 procs for 1000 steps with 4000 atoms Performance: 8.852 ns/day, 2.711 hours/ns, 102.450 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4595 | 9.4595 | 9.4595 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039004 | 0.039004 | 0.039004 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24271 | 0.24271 | 0.24271 | 0.0 | 2.49 Other | | 0.01955 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341670 ave 341670 max 341670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341670 Ave neighs/atom = 85.4175 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.287576555614, Press = 4.00674962887039 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13813.496 -13813.496 -13943.817 -13943.817 252.11447 252.11447 48011.024 48011.024 -745.8575 -745.8575 25000 -13808.426 -13808.426 -13941.89 -13941.89 258.19492 258.19492 47989.61 47989.61 187.026 187.026 Loop time of 11.2994 on 1 procs for 1000 steps with 4000 atoms Performance: 7.646 ns/day, 3.139 hours/ns, 88.500 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.041 | 11.041 | 11.041 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058182 | 0.058182 | 0.058182 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18101 | 0.18101 | 0.18101 | 0.0 | 1.60 Other | | 0.01928 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341580 ave 341580 max 341580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341580 Ave neighs/atom = 85.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.223103897094, Press = 3.71022701660514 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13808.426 -13808.426 -13941.89 -13941.89 258.19492 258.19492 47989.61 47989.61 187.026 187.026 26000 -13807.716 -13807.716 -13940.071 -13940.071 256.04955 256.04955 47999.95 47999.95 -55.777482 -55.777482 Loop time of 9.98233 on 1 procs for 1000 steps with 4000 atoms Performance: 8.655 ns/day, 2.773 hours/ns, 100.177 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6836 | 9.6836 | 9.6836 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038548 | 0.038548 | 0.038548 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.24083 | 0.24083 | 0.24083 | 0.0 | 2.41 Other | | 0.01937 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341632 ave 341632 max 341632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341632 Ave neighs/atom = 85.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.180204307041, Press = 1.55028319061367 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13807.716 -13807.716 -13940.071 -13940.071 256.04955 256.04955 47999.95 47999.95 -55.777482 -55.777482 27000 -13811.55 -13811.55 -13943.631 -13943.631 255.51978 255.51978 48014.5 48014.5 -787.82957 -787.82957 Loop time of 10.8952 on 1 procs for 1000 steps with 4000 atoms Performance: 7.930 ns/day, 3.026 hours/ns, 91.783 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.675 | 10.675 | 10.675 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038688 | 0.038688 | 0.038688 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.16183 | 0.16183 | 0.16183 | 0.0 | 1.49 Other | | 0.01947 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341646 ave 341646 max 341646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341646 Ave neighs/atom = 85.4115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.166416440029, Press = 3.3669308488383 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13811.55 -13811.55 -13943.631 -13943.631 255.51978 255.51978 48014.5 48014.5 -787.82957 -787.82957 28000 -13809.597 -13809.597 -13939.65 -13939.65 251.59744 251.59744 47994.769 47994.769 21.257895 21.257895 Loop time of 10.8552 on 1 procs for 1000 steps with 4000 atoms Performance: 7.959 ns/day, 3.015 hours/ns, 92.121 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.466 | 10.466 | 10.466 | 0.0 | 96.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038495 | 0.038495 | 0.038495 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27142 | 0.27142 | 0.27142 | 0.0 | 2.50 Other | | 0.07934 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341716 ave 341716 max 341716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341716 Ave neighs/atom = 85.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.162101606077, Press = 1.9351412207011 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13809.597 -13809.597 -13939.65 -13939.65 251.59744 251.59744 47994.769 47994.769 21.257895 21.257895 29000 -13812.538 -13812.538 -13939.709 -13939.709 246.02017 246.02017 48013.707 48013.707 -485.41135 -485.41135 Loop time of 10.7234 on 1 procs for 1000 steps with 4000 atoms Performance: 8.057 ns/day, 2.979 hours/ns, 93.254 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.319 | 10.319 | 10.319 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059184 | 0.059184 | 0.059184 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 .2902e-05 | 0.0 | 0.00 Modify | 0.24251 | 0.24251 | 0.24251 | 0.0 | 2.08 Other | | 0.05952 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340136 ave 340136 max 340136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340136 Ave neighs/atom = 85.034 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.914167451462, Press = 0.521298642770634 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13723.988 -13723.988 -13895.176 -13895.176 331.17491 331.17491 48136.414 48136.414 649.3082 649.3082 30000 -13722.355 -13722.355 -13895.699 -13895.699 335.34449 335.34449 48142.938 48142.938 508.78537 508.78537 Loop time of 10.4666 on 1 procs for 1000 steps with 4000 atoms Performance: 8.255 ns/day, 2.907 hours/ns, 95.542 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.122 | 10.122 | 10.122 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038627 | 0.038627 | 0.038627 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28633 | 0.28633 | 0.28633 | 0.0 | 2.74 Other | | 0.01971 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340114 ave 340114 max 340114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340114 Ave neighs/atom = 85.0285 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.945207856834, Press = -0.717391736396481 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13722.355 -13722.355 -13895.699 -13895.699 335.34449 335.34449 48142.938 48142.938 508.78537 508.78537 31000 -13726.651 -13726.651 -13898.275 -13898.275 332.01868 332.01868 48179.365 48179.365 -1151.9721 -1151.9721 Loop time of 10.2588 on 1 procs for 1000 steps with 4000 atoms Performance: 8.422 ns/day, 2.850 hours/ns, 97.477 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8781 | 9.8781 | 9.8781 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30229 | 0.30229 | 0.30229 | 0.0 | 2.95 Other | | 0.03964 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340288 ave 340288 max 340288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340288 Ave neighs/atom = 85.072 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966570011658, Press = -1.59956725733052 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13726.651 -13726.651 -13898.275 -13898.275 332.01868 332.01868 48179.365 48179.365 -1151.9721 -1151.9721 32000 -13720.701 -13720.701 -13895.972 -13895.972 339.07416 339.07416 48162.721 48162.721 -255.94775 -255.94775 Loop time of 9.31244 on 1 procs for 1000 steps with 4000 atoms Performance: 9.278 ns/day, 2.587 hours/ns, 107.383 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0333 | 9.0333 | 9.0333 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038165 | 0.038165 | 0.038165 | 0.0 | 0.41 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.22142 | 0.22142 | 0.22142 | 0.0 | 2.38 Other | | 0.01951 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340234 ave 340234 max 340234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340234 Ave neighs/atom = 85.0585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.057360759149, Press = 0.902732253326588 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13720.701 -13720.701 -13895.972 -13895.972 339.07416 339.07416 48162.721 48162.721 -255.94775 -255.94775 33000 -13722.842 -13722.842 -13895.66 -13895.66 334.32791 334.32791 48058.725 48058.725 3124.4979 3124.4979 Loop time of 10.4955 on 1 procs for 1000 steps with 4000 atoms Performance: 8.232 ns/day, 2.915 hours/ns, 95.279 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.097 | 10.097 | 10.097 | 0.0 | 96.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038383 | 0.038383 | 0.038383 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3208 | 0.3208 | 0.3208 | 0.0 | 3.06 Other | | 0.03961 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340156 ave 340156 max 340156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340156 Ave neighs/atom = 85.039 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.081103392136, Press = 0.426550895706538 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13722.842 -13722.842 -13895.66 -13895.66 334.32791 334.32791 48058.725 48058.725 3124.4979 3124.4979 34000 -13734.819 -13734.819 -13901.182 -13901.182 321.84076 321.84076 48143.105 48143.105 -200.65461 -200.65461 Loop time of 10.0376 on 1 procs for 1000 steps with 4000 atoms Performance: 8.608 ns/day, 2.788 hours/ns, 99.625 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------- Pair | 8.9496 | 8.9496 | 8.9496 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098828 | 0.098828 | 0.098828 | 0.0 | 1.07 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18158 | 0.18158 | 0.18158 | 0.0 | 1.96 Other | | 0.01942 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341656 ave 341656 max 341656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341656 Ave neighs/atom = 85.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.997596057653, Press = 1.83546237778483 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13810.831 -13810.831 -13941.084 -13941.084 251.98355 251.98355 47981.112 47981.112 668.32561 668.32561 35000 -13805.842 -13805.842 -13939.63 -13939.63 258.82163 258.82163 48010.206 48010.206 -213.29808 -213.29808 Loop time of 9.52485 on 1 procs for 1000 steps with 4000 atoms Performance: 9.071 ns/day, 2.646 hours/ns, 104.989 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2567 | 9.2567 | 9.2567 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03871 | 0.03871 | 0.03871 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21002 | 0.21002 | 0.21002 | 0.0 | 2.21 Other | | 0.01942 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341712 ave 341712 max 341712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341712 Ave neighs/atom = 85.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.049746555939, Press = 1.67461706185458 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13805.842 -13805.842 -13939.63 -13939.63 258.82163 258.82163 48010.206 48010.206 -213.29808 -213.29808 36000 -13810.209 -13810.209 -13940.073 -13940.073 251.22968 251.22968 47992.135 47992.135 250.38183 250.38183 Loop time of 8.51883 on 1 procs for 1000 steps with 4000 atoms Performance: 10.142 ns/day, 2.366 hours/ns, 117.387 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2975 | 8.2975 | 8.2975 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03928 | 0.03928 | 0.03928 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16184 | 0.16184 | 0.16184 | 0.0 | 1.90 Other | | 0.02016 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341536 ave 341536 max 341536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341536 Ave neighs/atom = 85.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.069920460469, Press = 2.71616308488221 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13810.209 -13810.209 -13940.073 -13940.073 251.22968 251.22968 47992.135 47992.135 250.38183 250.38183 37000 -13809.965 -13809.965 -13942.737 -13942.737 256.85767 256.85767 47989.013 47989.013 164.15204 164.15204 Loop time of 7.82269 on 1 procs for 1000 steps with 4000 atoms Performance: 11.045 ns/day, 2.173 hours/ns, 127.833 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.585 | 7.585 | 7.585 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058419 | 0.058419 | 0.058419 | 0.0 | 0.75 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 2.05 Other | | 0.01919 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341688 ave 341688 max 341688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341688 Ave neighs/atom = 85.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.07550272934, Press = 0.923957695928171 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13809.965 -13809.965 -13942.737 -13942.737 256.85767 256.85767 47989.013 47989.013 164.15204 164.15204 38000 -13810.637 -13810.637 -13940.065 -13940.065 250.38819 250.38819 48009.777 48009.777 -315.18681 -315.18681 Loop time of 8.91771 on 1 procs for 1000 steps with 4000 atoms Performance: 9.689 ns/day, 2.477 hours/ns, 112.136 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5901 | 8.5901 | 8.5901 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038373 | 0.038373 | 0.038373 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26993 | 0.26993 | 0.26993 | 0.0 | 3.03 Other | | 0.0193 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341724 ave 341724 max 341724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341724 Ave neighs/atom = 85.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.040445010909, Press = 2.20532611454985 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13810.637 -13810.637 -13940.065 -13940.065 250.38819 250.38819 48009.777 48009.777 -315.18681 -315.18681 39000 -13809.974 -13809.974 -13940.813 -13940.813 253.11687 253.11687 47924.738 47924.738 2494.5678 2494.5678 Loop time of 7.78591 on 1 procs for 1000 steps with 4000 rformance: 10.250 ns/day, 2.341 hours/ns, 118.633 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1705 | 8.1705 | 8.1705 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038267 | 0.038267 | 0.038267 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18104 | 0.18104 | 0.18104 | 0.0 | 2.15 Other | | 0.03948 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341228 ave 341228 max 341228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341228 Ave neighs/atom = 85.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.139780660316, Press = 2.29393525127583 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13788.33 -13788.33 -13930.938 -13930.938 275.88574 275.88574 48003.476 48003.476 1145.418 1145.418 40000 -13791.279 -13791.279 -13930.758 -13930.758 269.83195 269.83195 48055.324 48055.324 -785.71586 -785.71586 Loop time of 8.43385 on 1 procs for 1000 steps with 4000 atoms Performance: 10.244 ns/day, 2.343 hours/ns, 118.570 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1573 | 8.1573 | 8.1573 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037758 | 0.037758 | 0.037758 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21942 | 0.21942 | 0.21942 | 0.0 | 2.60 Other | | 0.01931 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341252 ave 341252 max 341252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341252 Ave neighs/atom = 85.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.120943190337, Press = 2.66493350547085 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13791.279 -13791.279 -13930.758 -13930.758 269.83195 269.83195 48055.324 48055.324 -785.71586 -785.71586 41000 -13786.81 -13786.81 -13929.243 -13929.243 275.54624 275.54624 48067.694 48067.694 -966.66932 -966.66932 Loop time of 7.7409 on 1 procs for 1000 steps with 4000 atoms Performance: 11.161 ns/day, 2.150 hours/ns, 129.184 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.44 | 7.44 | 7.44 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058701 | 0.058701 | 0.058701 | 0.0 | 0.76 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20215 | 0.20215 | 0.20215 | 0.0 | 2.61 Other | | 0.04005 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341232 ave 341232 max 341232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341232 Ave neighs/atom = 85.308 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.136256289349, Press = 0.937411918828228 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13786.81 -13786.81 -13929.243 -13929.243 275.54624 275.54624 48067.694 48067.694 -966.66932 -966.66932 42000 -13789.889 -13789.889 -13929.505 -13929.505 270.09646 270.09646 48012.659 48012.659 965.04895 965.04895 Loop time of 7.34812 on 1 procs for 1000 steps with 4000 atoms Performance: 11.758 ns/day, 2.041 hours/ns, 136.089 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.102 | 7.102 | 7.102 | 0.0 | 96.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038864 | 0.038864 | 0.038864 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18786 | 0.18786 | 0.18786 | 0.0 | 2.56 Other | | 0.01933 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341216 ave 341216 max 341216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341216 Ave neighs/atom = 85.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.171566328228, Press = 1.73785785742187 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13789.889 -13789.889 -13929.505 -13929.505 270.09646 270.09646 48012.659 48012.659 965.04895 965.04895 43000 -13788.964 -13788.964 -13930.228 -13930.228 273.28633 273.28633 48094.808 48094.808 -1983.748 -1983.748 Loop time of 7.66479 on 1 procs for 1000 steps with 4000 atoms Performance: 11.272 ns/day, 2.129 hours/ns, 130.467 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 | 7.4143 | 7.4143 | 7.4143 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0587 | 0.0587 | 0.0587 | 0.0 | 0.77 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.17204 | 0.17204 | 0.17204 | 0.0 | 2.24 Other | | 0.01971 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341302 ave 341302 max 341302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341302 Ave neighs/atom = 85.3255 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.123439361851, Press = 2.28055470918714 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13788.964 -13788.964 -13930.228 -13930.228 273.28633 273.28633 48094.808 48094.808 -1983.748 -1983.748 44000 -13791.699 -13791.699 -13933.24 -13933.24 273.82218 273.82218 48018.438 48018.438 160.15018 160.15018 Loop time of 11.4401 on 1 procs for 1000 steps with 4000 atoms Performance: 7.552 ns/day, 3.178 hours/ns, 87.412 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.081 | 11.081 | 11.081 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058287 | 0.058287 | 0.058287 | 0.0 | 0.51 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28152 | 0.28152 | 0.28152 | 0.0 | 2.46 Other | | 0.01965 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341162 ave 341162 max 341162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341162 Ave neighs/atom = 85.2905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.102785034496, Press = 0.572111676390079 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13791.699 -13791.699 -13933.24 -13933.24 273.82218 273.82218 48018.438 48018.438 160.15018 160.15018 45000 -13788.194 -13788.194 -13928.757 -13928.757 271.92798 271.92798 48005.948 48005.948 1286.2713 1286.2713 Loop time of 11.2562 on 1 procs for 1000 steps with 4000 atoms Performance: 7.676 ns/day, 3.127 hours/ns, 88.840 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.917 | 10.917 | 10.917 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078269 | 0.078269 | 0.078269 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22081 | 0.22081 | 0.22081 | 0.0 | 1.96 Other | | 0.04013 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341310 ave 341310 max 341310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341310 Ave neighs/atom = 85.3275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.099656972502, Press = 2.67452069390579 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13788.194 -13788.194 -13928.757 -13928.757 271.92798 271.92798 48005.948 48005.948 1286.2713 1286.2713 46000 -13790.403 -13790.403 -13929.123 -13929.123 268.36272 268.36272 48048.654 48048.654 -429.77349 -429.77349 Loop time of 9.7019 on 1 procs for 1000 steps with 4000 atoms Performance: 8.905 ns/day, 2.695 hours/ns, 103.073 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4525 | 9.4525 | 9.4525 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038024 | 0.038024 | 0.038024 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.1917 | 0.1917 | 0.1917 | 0.0 | 1.98 Other | | 0.01962 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341326 ave 341326 max 341326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341326 Ave neighs/atom = 85.3315 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.08690274062, Press = 2.05854851421948 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13790.403 -13790.403 -13929.123 -13929.123 268.36272 268.36272 48048.654 48048.654 -429.77349 -429.77349 47000 -13791.253 -13791.253 -13930.506 -13930.506 269.39395 269.39395 48038.158 48038.158 -137.90955 -137.90955 Loop time of 11.5829 on 1 procs for 1000 steps with 4000 atoms Performance: 7.459 ns/day, 3.217 hours/ns, 86.334 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.253 | 11.253 | 11.253 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078364 | 0.078364 | 0.078364 | 0.0 | 0.68 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23178 | 0.23178 | 0.23178 | 0.0 | 2.00 Other | | 0.0197 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341284 ave 341284 max 341284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341284 Ave neighs/atom = 85.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.094163901645, Press = 1.13556760525927 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13791.253 -13791.253 -13930.506 -13930.506 269.39395 269.39395 48038.158 48038.158 -137.90955 -137.90955 48000 -13785.545 -13785.545 -13931.358 -13931.358 282.08495 282.08495 48002.754 48002.754 1249.327 1249.327 Loop time of 11.0084 on 1 procs for 1000 steps with 4000 atoms Performance: 7.849 ns/day, 3.058 hours/ns, 90.839 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.528 | 10.528 | 10.528 | 0.0 | 95.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078333 | 0.078333 | 0.078333 | 0.0 | 0.71 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.36182 | 0.36182 | 0.36182 | 0.0 | 3.29 Other | | 0.03981 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341290 ave 341290 max 341290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341290 Ave neighs/atom = 85.3225 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.127488223237, Press = 1.56457517840482 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13785.545 -13785.545 -13931.358 -13931.358 282.08495 282.08495 48002.754 48002.754 1249.327 1249.327 49000 -13788.764 -13788.764 -13928.967 -13928.967 271.2323 271.2323 48053.585 48053.585 -456.52924 -456.52924 Loop time of 10.6131 on 1 procs for 1000 steps with 4000 atoms Performance: 8.141 ns/day, 2.948 hours/ns, 94.223 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.214 | 10.214 | 10.214 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07781 | 0.07781 | 0.07781 | 0.0 | 0.73 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3012 | 0.3012 | 0.3012 | 0.0 | 2.84 Other | | 0.01959 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341486 ave 341486 max 341486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341486 Ave neighs/atom = 85.3715 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.143185899544, Press = 2.30611825630898 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13788.764 -13788.764 -13928.967 -13928.967 271.2323 271.2323 48053.585 48053.585 -456.52924 -456.52924 50000 -13792.163 -13792.163 -13932.373 -13932.373 271.24519 271.24519 48037.612 48037.612 -429.69292 -429.69292 Loop time of 10.4025 on 1 procs for 1000 steps with 4000 atoms Performance: 8.306 ns/day, 2.890 hours/ns, 96.131 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.023 | 10.023 | 10.023 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038657 | 0.038657 | 0.038657 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32103 | 0.32103 | 0.32103 | 0.0 | 3.09 Other | | 0.02017 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341188 ave 341188 max 341188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341188 Ave neighs/atom = 85.297 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.166332139344, Press = 1.0495101107337 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13792.163 -13792.163 -13932.373 -13932.373 271.24519 271.24519 48037.612 48037.612 -429.69292 -429.69292 51000 -13787.027 -13787.027 -13932.701 -13932.701 281.81599 281.81599 48005.559 48005.559 732.95332 732.95332 Loop time of 15.5608 on 1 procs for 1000 steps with 4000 atoms Performance: 5.552 ns/day, 4.322 hours/ns, 64.264 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.065 | 15.065 | 15.065 | 0.0 | 96.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078697 | 0.078697 | 0.078697 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39741 | 0.39741 | 0.39741 | 0.0 | 2.55 Other | | 0.02 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341386 ave 341386 max 341386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341386 Ave neighs/atom = 85.3465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.155158209139, Press = 1.80128582212275 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13787.027 -13787.027 -13932.701 -13932.701 281.81599 281.81599 48005.559 48005.559 732.95332 732.95332 52000 -13789.723 -13789.723 -13931.55 -13931.55 274.37348 274.37348 48070.201 48070.201 -1580.7145 -1580.7145 Loop time of 15.1086 on 1 procs for 1000 steps with 4000 atoms Performance: 5.719 ns/day, 4.197 hours/ns, 66.187 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.624 | 14.624 | 14.624 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.79 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32548 | 0.32548 | 0.32548 | 0.0 | 2.15 Other | | 0.04024 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341578 ave 341578 max 341578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341578 Ave neighs/atom = 85.3945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.162757023849, Press = 2.15904229014589 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13789.723 -13789.723 -13931.55 -13931.55 274.37348 274.37348 48070.201 48070.201 -1580.7145 -1580.7145 53000 -13786.244 -13786.244 -13927.652 -13927.652 273.56249 273.56249 48031.802 48031.802 378.47725 378.47725 Loop time of 15.1093 on 1 procs for 1000 steps with 4000 atoms Performance: 5.718 ns/day, 4.197 hours/ns, 66.184 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.656 | 14.656 | 14.656 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058496 | 0.058496 | 0.058496 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37487 | 0.37487 | 0.37487 | 0.0 | 2.48 Other | | 0.01996 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341268 ave 341268 max 341268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341268 Ave neighs/atom = 85.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.178638268298, Press = 0.772861198090727 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13786.244 -13786.244 -13927.652 -13927.652 273.56249 273.56249 48031.802 48031.802 378.47725 378.47725 54000 -13794.439 -13794.439 -13930.495 -13930.495 263.20835 263.20835 47953.882 47953.882 2727.2874 2727.2874 Loop time of 15.3334 on 1 procs for 1000 steps with 4000 atoms Performance: 5.635 ns/day, 4.259 hours/ns, 65.217 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.707 | 14.707 | 14.707 | 0.0 | 95.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059555 | 0.059555 | 0.059555 | 0.0 | 0.39 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.5063 | 0.5063 | 0.5063 | 0.0 | 3.30 Other | | 0.06029 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341296 ave 341296 max 341296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341296 Ave neighs/atom = 85.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.160214381201, Press = 1.70445113904616 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13794.439 -13794.439 -13930.495 -13930.495 263.20835 263.20835 47953.882 47953.882 2727.2874 2727.2874 55000 -13787.41 -13787.41 -13930.142 -13930.142 276.12502 276.12502 48046.394 48046.394 -299.56936 -299.56936 Loop time of 15.6017 on 1 procs for 1000 steps with 4000 atoms Performance: 5.538 ns/day, 4.334 hours/ns, 64.095 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 | 14.915 | 14.915 | 14.915 | 0.0 | 95.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1394 | 0.1394 | 0.1394 | 0.0 | 0.89 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44713 | 0.44713 | 0.44713 | 0.0 | 2.87 Other | | 0.1005 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341464 ave 341464 max 341464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341464 Ave neighs/atom = 85.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.131430256194, Press = 1.94718323974141 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13787.41 -13787.41 -13930.142 -13930.142 276.12502 276.12502 48046.394 48046.394 -299.56936 -299.56936 56000 -13792.491 -13792.491 -13930.863 -13930.863 267.69033 267.69033 48052.287 48052.287 -718.49575 -718.49575 Loop time of 15.6184 on 1 procs for 1000 steps with 4000 atoms Performance: 5.532 ns/day, 4.338 hours/ns, 64.027 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.118 | 15.118 | 15.118 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12916 | 0.12916 | 0.12916 | 0.0 | 0.83 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.31097 | 0.31097 | 0.31097 | 0.0 | 1.99 Other | | 0.05995 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341370 ave 341370 max 341370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341370 Ave neighs/atom = 85.3425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.126074447989, Press = 1.09085408722998 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13792.491 -13792.491 -13930.863 -13930.863 267.69033 267.69033 48052.287 48052.287 -718.49575 -718.49575 57000 -13786.914 -13786.914 -13932.182 -13932.182 281.03111 281.03111 48030.601 48030.601 59.381015 59.381015 Loop time of 15.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 5.411 ns/day, 4.436 hours/ns, 62.623 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 | 15.333 | 15.333 | 15.333 | 0.0 | 96.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.87 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43584 | 0.43584 | 0.43584 | 0.0 | 2.73 Other | | 0.0603 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341254 ave 341254 max 341254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341254 Ave neighs/atom = 85.3135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.091939825235, Press = 1.38474049723217 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13786.914 -13786.914 -13932.182 -13932.182 281.03111 281.03111 48030.601 48030.601 59.381015 59.381015 58000 -13791.964 -13791.964 -13932.422 -13932.422 271.72583 271.72583 48028.247 48028.247 -36.411792 -36.411792 Loop time of 15.3531 on 1 procs for 1000 steps with 4000 atoms Performance: 5.628 ns/day, 4.265 hours/ns, 65.134 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.783 | 14.783 | 14.783 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099079 | 0.099079 | 0.099079 | 0.0 | 0.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.431 | 0.431 | 0.431 | 0.0 | 2.81 Other | | 0.04032 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341378 ave 341378 max 341378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341378 Ave neighs/atom = 85.3445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.080472981467, Press = 1.49018528145268 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13791.964 -13791.964 -13932.422 -13932.422 271.72583 271.72583 48028.247 48028.247 -36.411792 -36.411792 59000 -13790.794 -13790.794 -13930.748 -13930.748 270.75215 270.75215 48048.88 48048.88 -455.54758 -455.54758 Loop time of 15.5985 on 1 procs for 1000 steps with 4000 atoms Performance: 5.539 ns/day, 4.333 hours/ns, 64.109 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.996 | 14.996 | 14.996 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.96 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.39311 | 0.39311 | 0.39311 | 0.0 | 2.52 Other | | 0.06014 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341382 ave 341382 max 341382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341382 Ave neighs/atom = 85.3455 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.028877016818, Press = 1.54918518284145 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13790.794 -13790.794 -13930.748 -13930.748 270.75215 270.75215 48048.88 48048.88 -455.54758 -455.54758 60000 -13789.674 -13789.674 -13932.493 -13932.493 276.29218 276.29218 48035.937 48035.937 -344.83052 -344.83052 Loop time of 15.5766 on 1 procs for 1000 steps with 4000 atoms Performance: 5.547 ns/day, 4.327 hours/ns, 64.199 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.028 | 15.028 | 15.028 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.77 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38883 | 0.38883 | 0.38883 | 0.0 | 2.50 Other | | 0.04041 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341360 ave 341360 max 341360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341360 Ave neighs/atom = 85.34 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.036651904885, Press = 0.854701221317839 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13789.674 -13789.674 -13932.493 -13932.493 276.29218 276.29218 48035.937 48035.937 -344.83052 -344.83052 61000 -13788.383 -13788.383 -13929.958 -13929.958 273.88601 273.88601 47985.48 47985.48 1950.4298 1950.4298 Loop time of 15.6678 on 1 procs for 1000 steps with 4000 atoms Performance: 5.514 ns/day, 4.352 hours/ns, 63.825 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 | 15.097 | 15.097 | 15.097 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059314 | 0.059314 | 0.059314 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4517 | 0.4517 | 0.4517 | 0.0 | 2.88 Other | | 0.06025 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341412 ave 341412 max 341412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341412 Ave neighs/atom = 85.353 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.041041782401, Press = 1.9722806299548 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13788.383 -13788.383 -13929.958 -13929.958 273.88601 273.88601 47985.48 47985.48 1950.4298 1950.4298 62000 -13790.25 -13790.25 -13930.535 -13930.535 271.38992 271.38992 48066.043 48066.043 -1083.2624 -1083.2624 Loop time of 14.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 6.145 ns/day, 3.905 hours/ns, 71.128 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.589 | 13.589 | 13.589 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059824 | 0.059824 | 0.059824 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3298 | 0.3298 | 0.3298 | 0.0 | 2.35 Other | | 0.08061 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341424 ave 341424 max 341424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341424 Ave neighs/atom = 85.356 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.043274363255, Press = 1.54169682927792 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13790.25 -13790.25 -13930.535 -13930.535 271.38992 271.38992 48066.043 48066.043 -1083.2624 -1083.2624 63000 -13785.888 -13785.888 -13929.218 -13929.218 277.28288 277.28288 48045.97 48045.97 -104.11775 -104.11775 Loop time of 14.7999 on 1 procs for 1000 steps with 4000 atoms Performance: 5.838 ns/day, 4.111 hours/ns, 67.568 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 | 14.242 | 14.242 | 14.242 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039071 | 0.039071 | 0.039071 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48614 | 0.48614 | 0.48614 | 0.0 | 3.28 Other | | 0.03289 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341166 ave 341166 max 341166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341166 Ave neighs/atom = 85.2915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.047097773248, Press = 0.809235306195975 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13785.888 -13785.888 -13929.218 -13929.218 277.28288 277.28288 48045.97 48045.97 -104.11775 -104.11775 64000 -13788.695 -13788.695 -13930.41 -13930.41 274.15777 274.15777 48039.853 48039.853 -151.32843 -151.32843 Loop time of 14.7847 on 1 procs for 1000 steps with 4000 atoms Performance: 5.844 ns/day, 4.107 hours/ns, 67.637 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.252 | 14.252 | 14.252 | 0.0 | 96.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15936 | 0.15936 | 0.15936 | 0.0 | 1.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.33305 | 0.33305 | 0.33305 | 0.0 | 2.25 Other | | 0.0404 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341268 ave 341268 max 341268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341268 Ave neighs/atom = 85.317 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.042129891787, Press = 1.1517492869502 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13788.695 -13788.695 -13930.41 -13930.41 274.15777 274.15777 48039.853 48039.853 -151.32843 -151.32843 65000 -13792.09 -13792.09 -13932.292 -13932.292 271.23064 271.23064 47996.82 47996.82 1140.1026 1140.1026 Loop time of 15.5875 on 1 procs for 1000 steps with 4000 atoms Performance: 5.543 ns/day, 4.330 hours/ns, 64.154 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.101 | 15.101 | 15.101 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079236 | 0.079236 | 0.079236 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33666 | 0.33666 | 0.33666 | 0.0 | 2.16 Other | | 0.07052 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341308 ave 341308 max 341308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341308 Ave neighs/atom = 85.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.032771012309, Press = 1.30410238469644 Setting up Verlet g up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13812.041 -13812.041 -13941.76 -13941.76 250.9487 250.9487 47991.337 47991.337 104.66823 104.66823 66000 -13808.249 -13808.249 -13941.06 -13941.06 256.93206 256.93206 48002.682 48002.682 -122.38958 -122.38958 Loop time of 13.9592 on 1 procs for 1000 steps with 4000 atoms Performance: 6.189 ns/day, 3.878 hours/ns, 71.637 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.537 | 13.537 | 13.537 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10562 | 0.10562 | 0.10562 | 0.0 | 0.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29664 | 0.29664 | 0.29664 | 0.0 | 2.13 Other | | 0.01988 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341704 ave 341704 max 341704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341704 Ave neighs/atom = 85.426 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.97804422488, Press = 0.532198352653467 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13808.249 -13808.249 -13941.06 -13941.06 256.93206 256.93206 48002.682 48002.682 -122.38958 -122.38958 67000 -13813.312 -13813.312 -13940.73 -13940.73 246.49932 246.49932 48025.056 48025.056 -1039.3385 -1039.3385 Loop time of 14.6295 on 1 procs for 1000 steps with 4000 atoms Performance: 5.906 ns/day, 4.064 hours/ns, 68.355 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.143 | 14.143 | 14.143 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0801 | 0.0801 | 0.0801 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36609 | 0.36609 | 0.36609 | 0.0 | 2.50 Other | | 0.04008 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341612 ave 341612 max 341612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341612 Ave neighs/atom = 85.403 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.974989195111, Press = 1.23455465552238 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13813.312 -13813.312 -13940.73 -13940.73 246.49932 246.49932 48025.056 48025.056 -1039.3385 -1039.3385 68000 -13812.575 -13812.575 -13941.716 -13941.716 249.83232 249.83232 47942.722 47942.722 1880.8996 1880.8996 Loop time of 14.198 on 1 procs for 1000 steps with 4000 atoms Performance: 6.085 ns/day, 3.944 hours/ns, 70.433 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.656 | 13.656 | 13.656 | 0.0 | 96.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059277 | 0.059277 | 0.059277 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44295 | 0.44295 | 0.44295 | 0.0 | 3.12 Other | | 0.03983 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341672 ave 341672 max 341672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341672 Ave neighs/atom = 85.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.965280657284, Press = 0.734530539298289 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13812.575 -13812.575 -13941.716 -13941.716 249.83232 249.83232 47942.722 47942.722 1880.8996 1880.8996 69000 -13806.649 -13806.649 -13938.446 -13938.446 254.96937 254.96937 48016.875 48016.875 -446.86385 -446.86385 Loop time of 13.632 on 1 procs for 1000 steps with 4000 atoms Performance: 6.338 ns/day, 3.787 hours/ns, 73.357 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.085 | 13.085 | 13.085 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059999 | 0.059999 | 0.059999 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44729 | 0.44729 | 0.44729 | 0.0 | 3.28 Other | | 0.04 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341800 ave 341800 max 341800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341800 Ave neighs/atom = 85.45 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.976491170055, Press = 0.560334883970645 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13806.649 -13806.649 -13938.446 -13938.446 254.96937 254.96937 48016.875 48016.875 -446.86385 -446.86385 70000 -13812.338 -13812.338 -13943.014 -13943.014 252.80008 252.80008 47994.923 47994.923 -158.04155 -158.04155 Loop time of 13.5936 on 1 procs for 1000 steps with 4000 atoms Performance: 6.356 ns/day, 3.776 hours/ns, 73.564 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.147 | 13.147 | 13.147 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039615 | 0.039615 | 0.039615 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34612 | 0.34612 | 0.34612 | 0.0 | 2.55 Other | | 0.0603 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341614 ave 341614 max 341614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341614 Ave neighs/atom = 85.4035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.989428610541, Press = 0.812945327055026 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13812.338 -13812.338 -13943.014 -13943.014 252.80008 252.80008 47994.923 47994.923 -158.04155 -158.04155 71000 -13811.159 -13811.159 -13940.636 -13940.636 250.48227 250.48227 48002.978 48002.978 -200.60488 -200.60488 Loop time of 13.5564 on 1 procs for 1000 steps with 4000 atoms Performance: 6.373 ns/day, 3.766 hours/ns, 73.766 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 | 13.129 | 13.129 | 13.129 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04012 | 0.04012 | 0.04012 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30694 | 0.30694 | 0.30694 | 0.0 | 2.26 Other | | 0.08012 | | | 0.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341790 ave 341790 max 341790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341790 Ave neighs/atom = 85.4475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998815151623, Press = 0.621300357619183 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13811.159 -13811.159 -13940.636 -13940.636 250.48227 250.48227 48002.978 48002.978 -200.60488 -200.60488 72000 -13810.718 -13810.718 -13942.458 -13942.458 254.85867 254.85867 47989.112 47989.112 91.281458 91.281458 Loop time of 13.4093 on 1 procs for 1000 steps with 4000 atoms Performance: 6.443 ns/day, 3.725 hours/ns, 74.575 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 | 12.944 | 12.944 | 12.944 | 0.0 | 96.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039628 | 0.039628 | 0.039628 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40578 | 0.40578 | 0.40578 | 0.0 | 3.03 Other | | 0.02 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341574 ave 341574 max 341574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341574 Ave neighs/atom = 85.3935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980215425309, Press = 1.05471196013468 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13810.718 -13810.718 -13942.458 -13942.458 254.85867 254.85867 47989.112 47989.112 91.281458 91.281458 73000 -13811.153 -13811.153 -13941.793 -13941.793 252.73183 252.73183 47989.842 47989.842 219.98466 219.98466 Loop time of 13.4192 on 1 procs for 1000 steps with 4000 atoms Performance: 6.439 ns/day, 3.728 hours/ns, 74.520 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.014 | 13.014 | 13.014 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079655 | 0.079655 | 0.079655 | 0.0 | 0.59 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.30576 | 0.30576 | 0.30576 | 0.0 | 2.28 Other | | 0.01983 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341748 ave 341748 max 341748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341748 Ave neighs/atom = 85.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.972642235112, Press = 0.284611027719844 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13811.153 -13811.153 -13941.793 -13941.793 252.73183 252.73183 47989.842 47989.842 219.98466 219.98466 74000 -13810.855 -13810.855 -13941.359 -13941.359 252.46822 252.46822 48005.21 48005.21 -352.25451 -352.25451 Loop time of 13.6451 on 1 procs for 1000 steps with 4000 atoms Performance: 6.332 ns/day, 3.790 hours/ns, 73.287 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.108 | 13.108 | 13.108 | 0.0 | 96.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12035 | 0.12035 | 0.12035 | 0.0 | 0.88 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3767 | 0.3767 | 0.3767 | 0.0 | 2.76 Other | | 0.04019 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341638 ave 341638 max 341638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341638 Ave neighs/atom = 85.4095 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.955963392776, Press = 1.27982939614113 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13810.855 -13810.855 -13941.359 -13941.359 252.46822 252.46822 48005.21 48005.21 -352.25451 -352.25451 75000 -13809.263 -13809.263 -13939.245 -13939.245 251.46024 251.46024 48013.532 48013.532 -412.50477 -412.50477 Loop time of 13.3227 on 1 procs for 1000 steps with 4000 atoms Performance: 6.485 ns/day, 3.701 hours/ns, 75.060 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 | 12.917 | 12.917 | 12.917 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059334 | 0.059334 | 0.059334 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32557 | 0.32557 | 0.32557 | 0.0 | 2.44 Other | | 0.02056 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341710 ave 341710 max 341710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341710 Ave neighs/atom = 85.4275 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.963662802491, Press = 0.3768062506314 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13809.263 -13809.263 -13939.245 -13939.245 251.46024 251.46024 48013.532 48013.532 -412.50477 -412.50477 76000 -13811.328 -13811.328 -13942.843 -13942.843 254.42475 254.42475 47994.252 47994.252 -81.020102 -81.020102 Loop time of 13.4511 on 1 procs for 1000 steps with 4000 atoms Performance: 6.423 ns/day, 3.736 hours/ns, 74.343 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.944 | 12.944 | 12.944 | 0.0 | 96.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059766 | 0.059766 | 0.059766 | 0.0 | 0.44 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38751 | 0.38751 | 0.38751 | 0.0 | 2.88 Other | | 0.05983 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341566 ave 341566 max 341566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341566 Ave neighs/atom = 85.3915 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.981916078064, Press = 0.769716253661429 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13811.328 -13811.328 -13942.843 -13942.843 254.42475 254.42475 47994.252 47994.252 -81.020102 -81.020102 77000 -13804.751 -13804.751 -13935.28 -13935.28 252.51707 252.51707 48001.058 48001.058 489.45275 489.45275 Loop time of 13.4034 on 1 procs for 1000 steps with 4000 atoms Performance: 6.446 ns/day, 3.723 hours/ns, 74.608 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 | 12.957 | 12.957 | 12.957 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079658 | 0.079658 | 0.079658 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34609 | 0.34609 | 0.34609 | 0.0 | 2.58 Other | | 0.02011 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341818 ave 341818 max 341818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341818 Ave neighs/atom = 85.4545 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.000973924183, Press = 0.890092204133939 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13804.751 -13804.751 -13935.28 -13935.28 252.51707 252.51707 48001.058 48001.058 489.45275 489.45275 78000 -13810.27 -13810.27 -13940.563 -13940.563 252.06039 252.06039 48033.402 48033.402 -1056.7278 -1056.7278 Loop time of 13.389 on 1 procs for 1000 steps with 4000 atoms Performance: 6.453 ns/day, 3.719 hours/ns, 74.688 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.912 | 12.912 | 12.912 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049713 | 0.049713 | 0.049713 | 0.0 | 0.37 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.3874 | 0.3874 | 0.3874 | 0.0 | 2.89 Other | | 0.03995 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341436 ave 341436 max 341436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341436 Ave neighs/atom = 85.359 Neighbor list builds = 0 Dangerous builds = 0 47996.7001484362 LAMMPS calculation completed