LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.08165 4.08165 4.08165 Created orthogonal box = (0 0 0) to (40.8165 40.8165 40.8165) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000483036 secs Initial system volume: 67999.991338878 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 = 12.1025 ghost atom cutoff = 12.1025 binsize = 6.05125, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 12.1025 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14189.139 -14189.139 -14319.995 -14319.995 253.15 253.15 67999.991 67999.991 2055.4174 2055.4174 1000 -14033.556 -14033.556 -14164.462 -14164.462 253.24477 253.24477 69402.439 69402.439 -195.57429 -195.57429 Loop time of 113.593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.554 hours/ns, 8.803 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.81 | 112.81 | 112.81 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18858 | 0.18858 | 0.18858 | 0.0 | 0.17 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.52838 | 0.52838 | 0.52838 | 0.0 | 0.47 Other | | 0.0634 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.712e+06 ave 1.712e+06 max 1.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712000 Ave neighs/atom = 428 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14033.556 -14033.556 -14164.462 -14164.462 253.24477 253.24477 69402.439 69402.439 -195.57429 -195.57429 2000 -14050.572 -14050.572 -14180.264 -14180.264 250.89863 250.89863 69285.751 69285.751 -701.73442 -701.73442 Loop time of 125.996 on 1 procs for 1000 steps with 4000 atoms Performance: 0.686 ns/day, 34.999 hours/ns, 7.937 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125 | 125 | 125 | 0.0 | 99.21 Neigh | 0.17181 | 0.17181 | 0.17181 | 0.0 | 0.14 Comm | 0.19168 | 0.19168 | 0.19168 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.56987 | 0.56987 | 0.56987 | 0.0 | 0.45 Other | | 0.06358 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10948 ave 10948 max 10948 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: 1.68359e+06 ave 1.68359e+06 max 1.68359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1683588 Ave neighs/atom = 420.8m = 415.743 Neighbor list builds = 9 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13956.702 -13956.702 -14125.051 -14125.051 325.68194 325.68194 69738.621 69738.621 512.66073 512.66073 3000 -13950.382 -13950.382 -14123.885 -14123.885 335.6534 335.6534 69784.121 69784.121 207.83747 207.83747 Loop time of 130.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.195 hours/ns, 7.674 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.68 | 128.68 | 128.68 | 0.0 | 98.75 Neigh | 1.004 | 1.004 | 1.004 | 0.0 | 0.77 Comm | 0.13192 | 0.13192 | 0.13192 | 0.0 | 0.10 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.40819 | 0.40819 | 0.40819 | 0.0 | 0.31 Other | | 0.08294 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11014 ave 11014 max 11014 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: 1.66312e+06 ave 1.66312e+06 max 1.66312e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663116 Ave neighs/atom = 415.779 Neighbor list builds = 7 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13950.382 -13950.382 -14123.885 -14123.885 335.6534 335.6534 69784.121 69784.121 207.83747 207.83747 4000 -13945.216 -13945.216 -14121.892 -14121.892 341.79191 341.79191 69795.261 69795.261 422.04748 422.04748 Loop time of 120.925 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.590 hours/ns, 8.270 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.43 | 119.43 | 119.43 | 0.0 | 98.77 Neigh | 0.813 | 0.813 | 0.813 | 0.0 | 0.67 Comm | 0.1739 | 0.1739 | 0.1739 | 0.0 | 0.14 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.41981 | 0.41981 | 0.41981 | 0.0 | 0.35 Other | | 0.08405 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11025 ave 11025 max 11025 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: 1.66386e+06 ave 1.66386e+06 max 1.66386e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663864 Ave neighs/atom = 415.966 Neighbor list builds = 7 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) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13945.216 -13945.216 -14121.892 -14121.892 341.79191 341.79191 69795.261 69795.261 422.04748 422.04748 5000 -13952.349 -13952.349 -14124.374 -14124.374 332.79528 332.79528 69809.455 69809.455 -107.71133 -107.71133 Loop time of 112.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.114 hours/ns, 8.928 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.91 | 110.91 | 110.91 | 0.0 | 99.02 Neigh | 0.55432 | 0.55432 | 0.55432 | 0.0 | 0.49 Comm | 0.13259 | 0.13259 | 0.13259 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36069 | 0.36069 | 0.36069 | 0.0 | 0.32 Other | | 0.05306 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10999 ave 10999 max 10999 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: 1.66334e+06 ave 1.66334e+06 max 1.66334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663336 Ave neighs/atom = 415.834 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 327.080418736254, Press = -23.7074263658152 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13952.349 -13952.349 -14124.374 -14124.374 332.79528 332.79528 69809.455 69809.455 -107.71133 -107.71133 6000 -13948.504 -13948.504 -14121.717 -14121.717 335.09229 335.09229 69812.298 69812.298 194.44897 194.44897 Loop time of 102.418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.449 hours/ns, 9.764 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 | 100.81 | 100.81 | 100.81 | 0.0 | 98.43 Neigh | 1.1395 | 1.1395 | 1.1395 | 0.0 | 1.11 Comm | 0.15337 | 0.15337 | 0.15337 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2953 | 0.2953 | 0.2953 | 0.0 | 0.29 Other | | 0.02321 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11031 ave 11031 max 11031 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: 1.66468e+06 ave 1.66468e+06 max 1.66468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1664684 Ave neighs/atom = 416.171 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.828868159043, Press = 39.1101274676359 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13948.504 -13948.504 -14121.717 -14121.717 335.09229 335.09229 69812.298 69812.298 194.44897 194.44897 7000 -13951.769 -13951.769 -14121.579 -14121.579 328.50827 328.50827 69850.865 69850.865 -481.26015 -481.26015 Loop time of 94.2914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.192 hours/ns, 10.605 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.612 | 93.612 | 93.612 | 0.0 | 99.28 Neigh | 0.10929 | 0.10929 | 0.10929 | 0.0 | 0.12 Comm | 0.15046 | 0.15046 | 0.15046 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37554 | 0.37554 | 0.37554 | 0.0 | 0.40 Other | | 0.04372 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10994 ave 10994 max 10994 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: 1.66244e+06 ave 1.66244e+06 max 1.66244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662436 Ave neighs/atom = 415.609 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.06711784981, Press = -15.6277346738243 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13951.769 -13951.769 -14121.579 -14121.579 328.50827 328.50827 69850.865 69850.865 -481.26015 -481.26015 8000 -13951.491 -13951.491 -14124.217 -14124.217 334.15066 334.15066 69800.976 69800.976 -112.59532 -112.59532 Loop time of 109.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.523 hours/ns, 9.101 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.11 | 108.11 | 108.11 | 0.0 | 98.39 Neigh | 0.9939 | 0.9939 | 0.9939 | 0.0 | 0.90 Comm | 0.24358 | 0.24358 | 0.24358 | 0.0 | 0.22 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.48281 | 0.48281 | 0.48281 | 0.0 | 0.44 Other | | 0.05073 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11040 ave 11040 max 11040 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: 1.66641e+06 ave 1.66641e+06 max 1.66641e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666408 Ave neighs/atom = 416.602 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.954241615768, Press = 8.63134435412639 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13951.491 -13951.491 -14124.217 -14124.217 334.15066 334.15066 69800.976 69800.976 -112.59532 -112.59532 9000 -13952.626 -13952.626 -14122.293 -14122.293 328.23142 328.23142 69858.974 69858.974 -519.91158 -519.91158 Loop time of 122.131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.707 ns/day, 33.925 hours/ns, 8.188 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.48 | 120.48 | 120.48 | 0.0 | 98.65 Neigh | 0.91102 | 0.91102 | 0.91102 | 0.0 | 0.75 Comm | 0.2323 | 0.2323 | 0.2323 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.42161 | 0.42161 | 0.42161 | 0.0 | 0.35 Other | | 0.0832 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11023 ave 11023 max 11023 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: 1.66671e+06 ave 1.66671e+06 max 1.66671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666714 Ave neighs/atom = 416.678 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 332.778380199993, Press = 1.09487780735166 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13952.626 -13952.626 -14122.293 -14122.293 328.23142 328.23142 69858.974 69858.974 -519.91158 -519.91158 10000 -13951.021 -13951.021 -14121.747 -14121.747 330.28148 330.28148 69718.354 69718.354 1088.0997 1088.0997 Loop time of 120.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.545 hours/ns, 8.281 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.87 | 118.87 | 118.87 | 0.0 | 98.43 Neigh | 0.96189 | 0.96189 | 0.96189 | 0.0 | 0.80 Comm | 0.25304 | 0.25304 | 0.25304 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5953 | 0.5953 | 0.5953 | 0.0 | 0.49 Other | | 0.08297 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10996 ave 10996 max 10996 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: 1.66389e+06 ave 1.66389e+06 max 1.66389e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663886 Ave neighs/atom = 415.971 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.893545684579, Press = 2.85248672412179 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13951.021 -13951.021 -14121.747 -14121.747 330.28148 330.28148 69718.354 69718.354 1088.0997 1088.0997 11000 -13950.356 -13950.356 -14119.647 -14119.647 327.50391 327.50391 69955.622 69955.622 -1300.3629 -1300.3629 Loop time of 118.934 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.037 hours/ns, 8.408 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.19 | 117.19 | 117.19 | 0.0 | 98.54 Neigh | 1.193 | 1.193 | 1.193 | 0.0 | 1.00 Comm | 0.15229 | 0.15229 | 0.15229 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35248 | 0.35248 | 0.35248 | 0.0 | 0.30 Other | | 0.04261 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10994 ave 10994 max 10994 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: 1.66202e+06 ave 1.66202e+06 max 1.66202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662016 Ave neighs/atom = 415.504 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.774300490702, Press = -2.10640699566828 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13950.356 -13950.356 -14119.647 -14119.647 327.50391 327.50391 69955.622 69955.622 -1300.3629 -1300.3629 12000 -13952.415 -13952.415 -14121.221 -14121.221 326.56616 326.56616 69747.342 69747.342 684.13894 684.13894 Loop time of 109.034 on 1 procs for 1000 steps with 4000 atoms Performance: 0.792 ns/day, 30.287 hours/ns, 9.171 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.36 | 107.36 | 107.36 | 0.0 | 98.46 Neigh | 1.0276 | 1.0276 | 1.0276 | 0.0 | 0.94 Comm | 0.23345 | 0.23345 | 0.23345 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37293 | 0.37293 | 0.37293 | 0.0 | 0.34 Other | | 0.04307 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10998 ave 10998 max 10998 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: 1.6634e+06 ave 1.6634e+06 max 1.6634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663404 Ave neighs/atom = 415.851 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.720371903624, Press = 4.9709363721401 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13952.415 -13952.415 -14121.221 -14121.221 326.56616 326.56616 69747.342 69747.342 684.13894 684.13894 13000 -13947.189 -13947.189 -14119.216 -14119.216 332.79892 332.79892 69811.884 69811.884 387.30622 387.30622 Loop time of 103.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.712 hours/ns, 9.674 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 | 101.76 | 101.76 | 101.76 | 0.0 | 98.45 Neigh | 0.89552 | 0.89552 | 0.89552 | 0.0 | 0.87 Comm | 0.21412 | 0.21412 | 0.21412 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43379 | 0.43379 | 0.43379 | 0.0 | 0.42 Other | | 0.06283 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10995 ave 10995 max 10995 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: 1.66324e+06 ave 1.66324e+06 max 1.66324e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663236 Ave neighs/atom = 415.809 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 332.922732021594, Press = 0.853969481060723 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13947.189 -13947.189 -14119.216 -14119.216 332.79892 332.79892 69811.884 69811.884 387.30622 387.30622 14000 -13951.831 -13951.831 -14123.055 -14123.055 331.24414 331.24414 69843.12 69843.12 -388.20834 -388.20834 Loop time of 112.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.203 hours/ns, 8.902 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.66 | 110.66 | 110.66 | 0.0 | 98.51 Neigh | 1.1133 | 1.1133 | 1.1133 | 0.0 | 0.99 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.38345 | 0.38345 | 0.38345 | 0.0 | 0.34 Other | | 0.04308 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11008 ave 11008 max 11008 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: 1.66266e+06 ave 1.66266e+06 max 1.66266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662658 Ave neighs/atom = 415.664 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 333.065413389794, Press = 0.224987637612008 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13951.831 -13951.831 -14123.055 -14123.055 331.24414 331.24414 69843.12 69843.12 -388.20834 -388.20834 15000 -13944.742 -13944.742 -14122.298 -14122.298 343.49436 343.49436 69795.462 69795.462 323.92064 323.92064 Loop time of 108.23 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.064 hours/ns, 9.240 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 | 106.57 | 106.57 | 106.57 | 0.0 | 98.47 Neigh | 1.0374 | 1.0374 | 1.0374 | 0.0 | 0.96 Comm | 0.20486 | 0.20486 | 0.20486 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35471 | 0.35471 | 0.35471 | 0.0 | 0.33 Other | | 0.0635 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11005 ave 11005 max 11005 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: 1.66251e+06 ave 1.66251e+06 max 1.66251e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1662506 Ave neighs/atom = 415.627 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 333.170167338719, Press = 0.395356466737912 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13944.742 -13944.742 -14122.298 -14122.298 343.49436 343.49436 69795.462 69795.462 323.92064 323.92064 16000 -13952.332 -13952.332 -14125.64 -14125.64 335.2758 335.2758 69808.774 69808.774 -200.81 -200.81 Loop time of 116.283 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.301 hours/ns, 8.600 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.71 | 114.71 | 114.71 | 0.0 | 98.65 Neigh | 0.91179 | 0.91179 | 0.91179 | 0.0 | 0.78 Comm | 0.18518 | 0.18518 | 0.18518 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41112 | 0.41112 | 0.41112 | 0.0 | 0.35 Other | | 0.06364 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11016 ave 11016 max 11016 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: 1.6633e+06 ave 1.6633e+06 max 1.6633e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1663300 Ave neighs/atom = 415.825 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 333.294207571174, Press = 0.845611008129776 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13952.332 -13952.332 -14125.64 -14125.64 335.2758 335.2758 69808.774 69808.774 -200.81 -200.81 17000 -13954.422 -13954.422 -14125.643 -14125.643 331.23694 331.23694 69702.332 69702.332 837.85417 837.85417 Loop time of 113.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.614 hours/ns, 8.787 times.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 | 116.17 | 116.17 | 116.17 | 0.0 | 98.81 Neigh | 0.48707 | 0.48707 | 0.48707 | 0.0 | 0.41 Comm | 0.2241 | 0.2241 | 0.2241 | 0.0 | 0.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.57683 | 0.57683 | 0.57683 | 0.0 | 0.49 Other | | 0.1057 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11033 ave 11033 max 11033 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: 1.66705e+06 ave 1.66705e+06 max 1.66705e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667048 Ave neighs/atom = 416.762 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.269596028124, Press = 0.263464357152916 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13976.412 -13976.412 -14139.045 -14139.045 314.62414 314.62414 69624.423 69624.423 144.20433 144.20433 18000 -13966.966 -13966.966 -14132.002 -14132.002 319.27313 319.27313 69726.181 69726.181 -217.29144 -217.29144 Loop time of 104.025 on 1 procs for 1000 steps with 4000 atoms Performance: 0.831 ns/day, 28.896 hours/ns, 9.613 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.69 | 102.69 | 102.69 | 0.0 | 98.72 Neigh | 0.7795 | 0.7795 | 0.7795 | 0.0 | 0.75 Comm | 0.17544 | 0.17544 | 0.17544 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31642 | 0.31642 | 0.31642 | 0.0 | 0.30 Other | | 0.06397 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11004 ave 11004 max 11004 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: 1.66757e+06 ave 1.66757e+06 max 1.66757e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1667566 Ave neighs/atom = 416.892 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 313.363884712626, Press = 2.06452084990284 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13966.966 -13966.966 -14132.002 -14132.002 319.27313 319.27313 69726.181 69726.181 -217.29144 -217.29144 19000 -13973.695 -13973.695 -14136.016 -14136.016 314.02157 314.02157 69596.144 69596.144 763.59217 763.59217 Loop time of 99.1882 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.552 hours/ns, 10.082 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.58 | 98.58 | 98.58 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0911 | 0.0911 | 0.0911 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43269 | 0.43269 | 0.43269 | 0.0 | 0.44 Other | | 0.08464 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11047 ave 11047 max 11047 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: 1.66651e+06 ave 1.66651e+06 max 1.66651e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666508 Ave neighs/atom = 416.627 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.359156120989, Press = 1.54269863795016 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13973.695 -13973.695 -14136.016 -14136.016 314.02157 314.02157 69596.144 69596.144 763.59217 763.59217 20000 -13972.487 -13972.487 -14132.701 -14132.701 309.94445 309.94445 69699.73 69699.73 51.999891 51.999891 Loop time of 91.0895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.303 hours/ns, 10.978 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.193 | 90.193 | 90.193 | 0.0 | 99.02 Neigh | 0.36623 | 0.36623 | 0.36623 | 0.0 | 0.40 Comm | 0.11315 | 0.11315 | 0.11315 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35238 | 0.35238 | 0.35238 | 0.0 | 0.39 Other | | 0.06421 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10995 ave 10995 max 10995 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: 1.67e+06 ave 1.67e+06 max 1.67e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670004 Ave neighs/atom = 417.501 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.279291272941, Press = -0.633832473401765 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13972.487 -13972.487 -14132.701 -14132.701 309.94445 309.94445 69699.73 69699.73 51.999891 51.999891 21000 -13978.087 -13978.087 -14138.47 -14138.47 310.27111 310.27111 69702.365 69702.365 -645.19519 -645.19519 Loop time of 91.2408 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.345 hours/ns, 10.960 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.787 | 89.787 | 89.787 | 0.0 | 98.41 Neigh | 0.86019 | 0.86019 | 0.86019 | 0.0 | 0.94 Comm | 0.15544 | 0.15544 | 0.15544 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39382 | 0.39382 | 0.39382 | 0.0 | 0.43 Other | | 0.04401 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11014 ave 11014 max 11014 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: 1.66935e+06 ave 1.66935e+06 max 1.66935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1669346 Ave neighs/atom = 417.337 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.201095729142, Press = 1.87920092633641 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13978.087 -13978.087 -14138.47 -14138.47 310.27111 310.27111 69702.365 69702.365 -645.19519 -645.19519 22000 -13968.015 -13968.015 -14134.139 -14134.139 321.3782 321.3782 69642.426 69642.426 507.04996 507.04996 Loop time of 90.5644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.157 hours/ns, 11.042 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.648 | 89.648 | 89.648 | 0.0 | 98.99 Neigh | 0.44731 | 0.44731 | 0.44731 | 0.0 | 0.49 Comm | 0.17376 | 0.17376 | 0.17376 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27121 | 0.27121 | 0.27121 | 0.0 | 0.30 Other | | 0.02405 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11019 ave 11019 max 11019 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: 1.66641e+06 ave 1.66641e+06 max 1.66641e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666408 Ave neighs/atom = 416.602 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 313.229964659753, Press = 1.6549719929919 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13968.015 -13968.015 -14134.139 -14134.139 321.3782 321.3782 69642.426 69642.426 507.04996 507.04996 23000 -13974.861 -13974.861 -14137.4 -14137.4 314.44384 314.44384 69718.678 69718.678 -631.32903 -631.32903 Loop time of 86.2057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.002 ns/day, 23.946 hours/ns, 11.600 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 | 84.974 | 84.974 | 84.974 | 0.0 | 98.57 Neigh | 0.65159 | 0.65159 | 0.65159 | 0.0 | 0.76 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40312 | 0.40312 | 0.40312 | 0.0 | 0.47 Other | | 0.06371 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11044 ave 11044 max 11044 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: 1.66801e+06 ave 1.66801e+06 max 1.66801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668012 Ave neighs/atom = 417.003 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 313.318416364363, Press = 0.964984297015603 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13974.861 -13974.861 -14137.4 -14137.4 314.44384 314.44384 69718.678 69718.678 -631.32903 -631.32903 24000 -13971.129 -13971.129 -14133.293 -14133.293 313.71687 313.71687 69720.115 69720.115 -288.00435 -288.00435 Loop time of 103.036 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.621 hours/ns, 9.705 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 | 102.24 | 102.24 | 102.24 | 0.0 | 99.22 Neigh | 0.39351 | 0.39351 | 0.39351 | 0.0 | 0.38 Comm | 0.1116 | 0.1116 | 0.1116 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25033 | 0.25033 | 0.25033 | 0.0 | 0.24 Other | | 0.04315 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10980 ave 10980 max 10980 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: 1.66865e+06 ave 1.66865e+06 max 1.66865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1668652 Ave neighs/atom = 417.163 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 313.345752981755, Press = 0.846248592753545 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13971.129 -13971.129 -14133.293 -14133.293 313.71687 313.71687 69720.115 69720.115 -288.00435 -288.00435 25000 -13979.673 -13979.673 -14137.925 -14137.925 306.1483 306.1483 69564.779 69564.779 906.85815 906.85815 Loop time of 110.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.782 ns/day, 30.700 hours/ns, 9.048 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.71 | 108.71 | 108.71 | 0.0 | 98.36 Neigh | 1.1056 | 1.1056 | 1.1056 | 0.0 | 1.00 Comm | 0.21331 | 0.21331 | 0.21331 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45161 | 0.45161 | 0.45161 | 0.0 | 0.41 Other | | 0.04327 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11025 ave 11025 max 11025 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: 1.67069e+06 ave 1.67069e+06 max 1.67069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670686 Ave neighs/atom = 417.671 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 313.257000740439, Press = 1.47961779790313 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13979.673 -13979.673 -14137.925 -14137.925 306.1483 306.1483 69564.779 69564.779 906.85815 906.85815 26000 -13972.231 -13972.231 -14132.011 -14132.011 309.1047 309.1047 69717.938 69717.938 -260.98036 -260.98036 Loop time of 114.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.846 hours/ns, 8.722 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.62 | 113.62 | 113.62 | 0.0 | 99.10 Neigh | 0.42866 | 0.42866 | 0.42866 | 0.0 | 0.37 Comm | 0.1315 | 0.1315 | 0.1315 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44659 | 0.44659 | 0.44659 | 0.0 | 0.39 Other | | 0.02295 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10980 ave 10980 max 10980 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: 1.66694e+06 ave 1.66694e+06 max 1.66694e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666940 Ave neighs/atom = 416.735 Neighbor list builds = 4 Dangerous builds = 0 69672.3062641123 LAMMPS calculation complet36991, Press = -0.0902353600586085 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14000.688 -14000.688 -14153.459 -14153.459 295.54586 295.54586 69494.556 69494.556 35.461427 35.461427 27000 -13993.887 -13993.887 -14147.083 -14147.083 296.36855 296.36855 69571.07 69571.07 -123.09739 -123.09739 Loop time of 110.415 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.671 hours/ns, 9.057 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.37 | 109.37 | 109.37 | 0.0 | 99.05 Neigh | 0.33406 | 0.33406 | 0.33406 | 0.0 | 0.30 Comm | 0.19026 | 0.19026 | 0.19026 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48018 | 0.48018 | 0.48018 | 0.0 | 0.43 Other | | 0.04372 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10991 ave 10991 max 10991 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: 1.67057e+06 ave 1.67057e+06 max 1.67057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670574 Ave neighs/atom = 417.644 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 292.95635402071, Press = -1.32264883151567 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13993.887 -13993.887 -14147.083 -14147.083 296.36855 296.36855 69571.07 69571.07 -123.09739 -123.09739 28000 -13999.232 -13999.232 -14147.678 -14147.678 287.1786 287.1786 69565.614 69565.614 -148.31711 -148.31711 Loop time of 97.6512 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.125 hours/ns, 10.241 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.773 | 96.773 | 96.773 | 0.0 | 99.10 Neigh | 0.32265 | 0.32265 | 0.32265 | 0.0 | 0.33 Comm | 0.12591 | 0.12591 | 0.12591 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36765 | 0.36765 | 0.36765 | 0.0 | 0.38 Other | | 0.06236 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10970 ave 10970 max 10970 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: 1.67064e+06 ave 1.67064e+06 max 1.67064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670636 Ave neighs/atom = 417.659 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 293.069668607888, Press = 0.354697028343339 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13999.232 -13999.232 -14147.678 -14147.678 287.1786 287.1786 69565.614 69565.614 -148.31711 -148.31711 29000 -13994.836 -13994.836 -14149.236 -14149.236 298.69864 298.69864 69560.054 69560.054 -268.16552 -268.16552 Loop time of 90.8301 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.231 hours/ns, 11.010 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.421 | 90.421 | 90.421 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07802 | 0.07802 | 0.07802 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28819 | 0.28819 | 0.28819 | 0.0 | 0.32 Other | | 0.0429 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11000 ave 11000 max 11000 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: 1.67135e+06 ave 1.67135e+06 max 1.67135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1671354 Ave neighs/atom = 417.839 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.062021527429, Press = 1.9336257869909 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13994.836 -13994.836 -14149.236 -14149.236 298.69864 298.69864 69560.054 69560.054 -268.16552 -268.16552 30000 -13997.854 -13997.854 -14150.354 -14150.354 295.02201 295.02201 69541.774 69541.774 -159.51464 -159.51464 Loop time of 107.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.935 hours/ns, 9.279 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.88 | 106.88 | 106.88 | 0.0 | 99.18 Neigh | 0.21715 | 0.21715 | 0.21715 | 0.0 | 0.20 Comm | 0.15954 | 0.15954 | 0.15954 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44182 | 0.44182 | 0.44182 | 0.0 | 0.41 Other | | 0.06262 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11000 ave 11000 max 11000 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: 1.67003e+06 ave 1.67003e+06 max 1.67003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670032 Ave neighs/atom = 417.508 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 293.091827909745, Press = 1.38049742549712 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13997.854 -13997.854 -14150.354 -14150.354 295.02201 295.02201 69541.774 69541.774 -159.51464 -159.51464 31000 -13994.166 -13994.166 -14148.631 -14148.631 298.82301 298.82301 69558.277 69558.277 -65.010918 -65.010918 Loop time of 102.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.839 ns/day, 28.592 hours/ns, 9.715 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 | 101.84 | 101.84 | 101.84 | 0.0 | 98.94 Neigh | 0.38345 | 0.38345 | 0.38345 | 0.0 | 0.37 Comm | 0.25278 | 0.25278 | 0.25278 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43073 | 0.43073 | 0.43073 | 0.0 | 0.42 Other | | 0.02227 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10986 ave 10986 max 10986 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: 1.67246e+06 ave 1.67246e+06 max 1.67246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1672456 Ave neighs/atom = 418.114 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 293.093389236837, Press = 0.753004398011782 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13994.166 -13994.166 -14148.631 -14148.631 298.82301 298.82301 69558.277 69558.277 -65.010918 -65.010918 32000 -13996.628 -13996.628 -14149.652 -14149.652 296.03539 296.03539 69513.348 69513.348 78.444917 78.444917 Loop time of 107.78 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.939 hours/ns, 9.278 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.47 | 106.47 | 106.47 | 0.0 | 98.78 Neigh | 0.71078 | 0.71078 | 0.71078 | 0.0 | 0.66 Comm | 0.12962 | 0.12962 | 0.12962 | 0.0 | 0.12 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.34955 | 0.34955 | 0.34955 | 0.0 | 0.32 Other | | 0.1219 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10984 ave 10984 max 10984 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: 1.67065e+06 ave 1.67065e+06 max 1.67065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1670654 Ave neighs/atom = 417.663 Neighbor list builds = 7 Dangerous builds = 0 69539.4104763016 LAMMPS calculation completed