LAMMPS (24 Jan 2020) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:94) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.15558 3.15558 3.15558 Created orthogonal box = (0 0 0) to (31.5558 31.5558 31.5558) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.00067091 secs Initial system volume: 31422.177442676 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 10.4164 ghost atom cutoff = 10.4164 binsize = 5.20821, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.4164 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) = 5.806 | 5.806 | 5.806 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17399.914 -17399.914 -17480.829 -17480.829 313.15 313.15 31422.177 31422.177 2750.5749 2750.5749 1000 -17317.545 -17317.545 -17401.094 -17401.094 323.34512 323.34512 31567.933 31567.933 -2057.7883 -2057.7883 Loop time of 28.7606 on 1 procs for 1000 steps with 2000 atoms Performance: 3.004 ns/day, 7.989 hours/ns, 34.770 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.437 | 28.437 | 28.437 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072185 | 0.072185 | 0.072185 | 0.0 | 0.25 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.22115 | 0.22115 | 0.22115 | 0.0 | 0.77 Other | | 0.03009 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612000 ave 612000 max 612000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612000 Ave neighs/atom = 306 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) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17317.545 -17317.545 -17401.094 -17401.094 323.34512 323.34512 31567.933 31567.933 -2057.7883 -2057.7883 2000 -17318.931 -17318.931 -17399.803 -17399.803 312.98506 312.98506 31546.861 31546.861 86.655376 86.655376 Loop time of 38.9963 on 1 procs for 1000 steps with 2000 atoms Performance: 2.216 ns/day, 10.832 hours/ns, 25.643 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 | 38.545 | 38.545 | 38.545 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15045 | 0.15045 | 0.15045 | 0.0 | 0.39 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.268 | 0.268 | 0.268 | 0.0 | 0.69 Other | | 0.03312 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611986 ave 611986 max 611986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611986 Ave neighs/atom = 305.993 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) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17318.931 -17318.931 -17399.803 -17399.803 312.98506 312.98506 31546.861 31546.861 86.655376 86.655376 3000 -17320.969 -17320.969 -17402.113 -17402.113 314.03373 314.03373 31534.388 31534.388 1209.0924 1209.0924 Loop time of 36.3038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.380 ns/day, 10.084 hours/ns, 27.545 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.841 | 35.841 | 35.841 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12279 | 0.12279 | 0.12279 | 0.0 | 0.34 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.27395 | 0.27395 | 0.27395 | 0.0 | 0.75 Other | | 0.06602 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611064 ave 611064 max 611064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611064 Ave neighs/atom = 305.532 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) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17320.969 -17320.969 -17402.113 -17402.113 314.03373 314.03373 31534.388 31534.388 1209.0924 1209.0924 4000 -17316.019 -17316.019 -17398.76 -17398.76 320.213 320.213 31562.363 31562.363 -1361.8886 -1361.8886 Loop time of 32.1258 on 1 procs for 1000 steps with 2000 atoms Performance: 2.689 ns/day, 8.924 hours/ns, 31.128 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.899 | 31.899 | 31.899 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058617 | 0.058617 | 0.058617 | 0.0 | 0.18 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.15096 | 0.15096 | 0.15096 | 0.0 | 0.47 Other | | 0.01728 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612736 ave 612736 max 612736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612736 Ave neighs/atom = 306.368 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) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17316.019 -17316.019 -17398.76 -17398.76 320.213 320.213 31562.363 31562.363 -1361.8886 -1361.8886 5000 -17320.757 -17320.757 -17400.365 -17400.365 308.09331 308.09331 31537.406 31537.406 1041.7093 1041.7093 Loop time of 33.3794 on 1 procs for 1000 steps with 2000 atoms Performance: 2.588 ns/day, 9.272 hours/ns, 29.959 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.797 | 36.797 | 36.797 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 0.27 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.36179 | 0.36179 | 0.36179 | 0.0 | 0.97 Other | | 0.0561 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612218 ave 612218 max 612218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612218 Ave neighs/atom = 306.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 269.090385055255, Press = -14.5015919290673 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17341.111 -17341.111 -17410.978 -17410.978 270.39174 270.39174 31546.977 31546.977 -1687.0801 -1687.0801 6000 -17338.726 -17338.726 -17407.768 -17407.768 267.19849 267.19849 31526.981 31526.981 738.78238 738.78238 Loop time of 32.8164 on 1 procs for 1000 steps with 2000 atoms Performance: 2.633 ns/day, 9.116 hours/ns, 30.473 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.459 | 32.459 | 32.459 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13396 | 0.13396 | 0.13396 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19815 | 0.19815 | 0.19815 | 0.0 | 0.60 Other | | 0.02552 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612596 ave 612596 max 612596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612596 Ave neighs/atom = 306.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.038610798364, Press = -12.4652471670207 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17338.726 -17338.726 -17407.768 -17407.768 267.19849 267.19849 31526.981 31526.981 738.78238 738.78238 7000 -17338.141 -17338.141 -17409.804 -17409.804 277.3424 277.3424 31495.841 31495.841 3837.3013 3837.3013 Loop time of 34.6378 on 1 procs for 1000 steps with 2000 atoms Performance: 2.494 ns/day, 9.622 hours/ns, 28.870 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.119 | 34.119 | 34.119 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21481 | 0.21481 | 0.21481 | 0.0 | 0.62 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26019 | 0.26019 | 0.26019 | 0.0 | 0.75 Other | | 0.04333 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 FullNghs: 612200 ave 612200 max 612200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612200 Ave neighs/atom = 306.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.215633702434, Press = 21.1817405951838 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17348.021 -17348.021 -17413.767 -17413.767 254.44257 254.44257 31526.081 31526.081 -56.002841 -56.002841 8000 -17352.241 -17352.241 -17416.215 -17416.215 247.58791 247.58791 31510.125 31510.125 1242.8652 1242.8652 Loop time of 39.6168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.181 ns/day, 11.005 hours/ns, 25.242 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.137 | 39.137 | 39.137 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.32 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.31933 | 0.31933 | 0.31933 | 0.0 | 0.81 Other | | 0.03503 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612796 ave 612796 max 612796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612796 Ave neighs/atom = 306.398 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.085523372479, Press = -5.52433697948591 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17352.241 -17352.241 -17416.215 -17416.215 247.58791 247.58791 31510.125 31510.125 1242.8652 1242.8652 9000 -17348.813 -17348.813 -17415.024 -17415.024 256.24272 256.24272 31549.492 31549.492 -2593.705 -2593.705 Loop time of 36.6391 on 1 procs for 1000 steps with 2000 atoms Performance: 2.358 ns/day, 10.178 hours/ns, 27.293 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 | 36.192 | 36.192 | 36.192 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15815 | 0.15815 | 0.15815 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18138 | 0.18138 | 0.18138 | 0.0 | 0.50 Other | | 0.1071 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613992 ave 613992 max 613992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613992 Ave neighs/atom = 306.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.661581184126, Press = 2.48284373642683 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17348.813 -17348.813 -17415.024 -17415.024 256.24272 256.24272 31549.492 31549.492 -2593.705 -2593.705 10000 -17353.907 -17353.907 -17416.073 -17416.073 240.58952 240.58952 31494.98 31494.98 2859.6612 2859.6612 Loop time of 35.5603 on 1 procs for 1000 steps with 2000 atoms Performance: 2.430 ns/day, 9.878 hours/ns, 28.121 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.183 | 35.183 | 35.183 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098088 | 0.098088 | 0.098088 | 0.0 | 0.28 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.22627 | 0.22627 | 0.22627 | 0.0 | 0.64 Other | | 0.0527 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611692 ave 611692 max 611692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611692 Ave neighs/atom = 305.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.458312184274, Press = 8.7028921623316 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17353.907 -17353.907 -17416.073 -17416.073 240.58952 240.58952 31494.98 31494.98 2859.6612 2859.6612 11000 -17348.014 -17348.014 -17412.311 -17412.311 248.83433 248.83433 31523.274 31523.274 400.46837 400.46837 Loop time of 33.6843 on 1 procs for 1000 steps with 2000 atoms Performance: 2.565 ns/day, 9.357 hours/ns, 29.687 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.259 | 33.259 | 33.259 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12796 | 0.12796 | 0.12796 | 0.0 | 0.38 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26653 | 0.26653 | 0.26653 | 0.0 | 0.79 Other | | 0.03053 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 614470 ave 614470 max 614470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 614470 Ave neighs/atom = 307.235 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.511538454855, Press = -5.73702461293209 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17348.014 -17348.014 -17412.311 -17412.311 248.83433 248.83433 31523.274 31523.274 400.46837 400.46837 12000 -17346.69 -17346.69 -17413.842 -17413.842 259.88276 259.88276 31558.329 31558.329 -3397.4691 -3397.4691 Loop time of 31.992 on 1 procs for 1000 steps with 2000 atoms Performance: 2.701 ns/day, 8.887 hours/ns, 31.258 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.636 | 31.636 | 31.636 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13732 | 0.13732 | 0.13732 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20198 | 0.20198 | 0.20198 | 0.0 | 0.63 Other | | 0.01696 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612888 ave 612888 max 612888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612888 Ave neighs/atom = 306.444 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.61553452093, Press = 3.38371987654641 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17346.69 -17346.69 -17413.842 -17413.842 259.88276 259.88276 31558.329 31558.329 -3397.4691 -3397.4691 13000 -17351.261 -17351.261 -17415.617 -17415.617 249.06647 249.06647 31503.711 31503.711 2007.2636 2007.2636 Loop time of 37.3667 on 1 procs for 1000 steps with 2000 atoms Performance: 2.312 ns/day, 10.380 hours/ns, 26.762 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.934 | 36.934 | 36.934 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14327 | 0.14327 | 0.14327 | 0.0 | 0.38 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25221 | 0.25221 | 0.25221 | 0.0 | 0.67 Other | | 0.03755 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612076 ave 612076 max 612076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612076 Ave neighs/atom = 306.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.792970630263, Press = 1.73075693010335 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17351.261 -17351.261 -17415.617 -17415.617 249.06647 249.06647 31503.711 31503.711 2007.2636 2007.2636 14000 -17351.619 -17351.619 -17416.324 -17416.324 250.41269 250.41269 31537.774 31537.774 -1605.3926 -1605.3926 Loop time of 34.1486 on 1 procs for 1000 steps with 2000 atoms Performance: 2.530 ns/day, 9.486 hours/ns, 29.284 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 | 33.682 | 33.682 | 33.682 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27654 | 0.27654 | 0.27654 | 0.0 | 0.81 Other | | 0.07719 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613542 ave 613542 max 613542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613542 Ave neighs/atom = 306.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992867734514, Press = -0.417092982992969 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17351.619 -17351.619 -17416.324 -17416.324 250.41269 250.41269 31537.774 31537.774 -1605.3926 -1605.3926 15000 -17351.319 -17351.319 -17416.769 -17416.769 253.29608 253.29608 31501.737 31501.737 2071.6228 2071.6228 Loop time of 35.0101 on 1 procs for 1000 steps with 2000 atoms Performance: 2.468 ns/day, 9.725 hours/ns, 28.563 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 | 34.597 | 34.597 | 34.597 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11922 | 0.11922 | 0.11922 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.27654 | 0.27654 | 0.27654 | 0.0 | 0.79 Other | | 0.01694 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612814 ave 612814 max 612814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612814 Ave neighs/atom = 306.407 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918621013924, Press = 3.50339468545303 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17351.319 -17351.319 -17416.769 -17416.769 253.29608 253.29608 31501.737 31501.737 2071.6228 2071.6228 16000 -17348.951 -17348.951 -17415.132 -17415.132 256.12542 256.12542 31531.141 31531.141 -765.98704 -765.98704 Loop time of 30.6903 on 1 procs for 1000 steps with 2000 atoms Performance: 2.815 ns/day, 8.525 hours/ns, 32.584 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.376 | 30.376 | 30.376 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07247 | 0.07247 | 0.07247 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20241 | 0.20241 | 0.20241 | 0.0 | 0.66 Other | | 0.03929 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613778 ave 613778 max 613778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613778 Ave neighs/atom = 306.889 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.894833820749, Press = -3.80990265012201 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17348.951 -17348.951 -17415.132 -17415.132 256.12542 256.12542 31531.141 31531.141 -765.98704 -765.98704 17000 -17352.995 -17352.995 -17415.239 -17415.239 240.89151 240.89151 31541.857 31541.857 -2062.9492 -2062.9492 Loop time of 32.9366 on 1 procs for 1000 steps with 2000 atoms Performance: 2.623 ns/day, 9.149 hours/ns, 30.361 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.476 | 32.476 | 32.| 33.067 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076461 | 0.076461 | 0.076461 | 0.0 | 0.23 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.31188 | 0.31188 | 0.31188 | 0.0 | 0.93 Other | | 0.01701 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613212 ave 613212 max 613212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613212 Ave neighs/atom = 306.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.307234796649, Press = -5.89603024330006 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17326.937 -17326.937 -17403.672 -17403.672 296.97017 296.97017 31544.775 31544.775 -350.73616 -350.73616 18000 -17329.908 -17329.908 -17405.776 -17405.776 293.61973 293.61973 31549.952 31549.952 -1159.455 -1159.455 Loop time of 32.8481 on 1 procs for 1000 steps with 2000 atoms Performance: 2.630 ns/day, 9.124 hours/ns, 30.443 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.442 | 32.442 | 32.442 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12085 | 0.12085 | 0.12085 | 0.0 | 0.37 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.25517 | 0.25517 | 0.25517 | 0.0 | 0.78 Other | | 0.03032 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612314 ave 612314 max 612314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612314 Ave neighs/atom = 306.157 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215198584686, Press = -4.58243841991313 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17329.908 -17329.908 -17405.776 -17405.776 293.61973 293.61973 31549.952 31549.952 -1159.455 -1159.455 19000 -17331.567 -17331.567 -17404.379 -17404.379 281.79162 281.79162 31537.751 31537.751 205.25445 205.25445 Loop time of 36.7851 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.218 hours/ns, 27.185 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.338 | 36.338 | 36.338 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16164 | 0.16164 | 0.16164 | 0.0 | 0.44 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.24957 | 0.24957 | 0.24957 | 0.0 | 0.68 Other | | 0.03547 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612258 ave 612258 max 612258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612258 Ave neighs/atom = 306.129 Neighbor list builds = 0 Dangerous b0 flag: Temp = 252.920846541286, Press = 0.444829077339454 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17350.614 -17350.614 -17416.646 -17416.646 255.5487 255.5487 31526.639 31526.639 -485.95958 -485.95958 20000 -17349.523 -17349.523 -17413.936 -17413.936 249.2824 249.2824 31517.208 31517.208 740.95634 740.95634 Loop time of 30.8395 on 1 procs for 1000 steps with 2000 atoms Performance: 2.802 ns/day, 8.567 hours/ns, 32.426 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.514 | 30.514 | 30.514 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10393 | 0.10393 | 0.10393 | 0.0 | 0.34 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.20433 | 0.20433 | 0.20433 | 0.0 | 0.66 Other | | 0.01723 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612940 ave 612940 max 612940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612940 Ave neighs/atom = 306.47 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.075308714273, Press = 1.66502241398219 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17349.523 -17349.523 -17413.936 -17413.936 249.2824 249.2824 31517.208 31517.208 740.95634 740.95634 21000 -17349.07 -17349.07 -17414.096 -17414.096 251.65891 251.65891 31526.522 31526.522 -198.20449 -198.20449 Loop time of 35.3558 on 1 procs for 1000 steps with 2000 atoms Performance: 2.444 ns/day, 9.821 hours/ns, 28.284 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.913 | 34.913 | 34.913 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1234 | 0.1234 | 0.1234 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27093 | 0.27093 | 0.27093 | 0.0 | 0.77 Other | | 0.0483 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613088 ave 613088 max 613088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613088 Ave neighs/atom = 306.544 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.144578655248, Press = 0.282393351720996 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17349.07 -17349.07 -17414.096 -17414.096 251.65891 251.65891 31526.522 31526.522 -198.20449 -198.20449 22000 -17349.056 -17349.056 -17415.963 -17415.963 258.93779 258.93779 31522.288 31522.288 62.107994 62.107994 Loop time of 27.962 on 1 procs for 1000 steps with 2000 atoms Performance: 3.090 ns/day, 7.767 hours/ns, 3hours/ns, 37.486 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.4 | 26.4 | 26.4 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08418 | 0.08418 | 0.08418 | 0.0 | 0.32 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17496 | 0.17496 | 0.17496 | 0.0 | 0.66 Other | | 0.01706 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613034 ave 613034 max 613034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613034 Ave neighs/atom = 306.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12177055907, Press = -0.230899726256363 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17327.678 -17327.678 -17403.956 -17403.956 295.20607 295.20607 31524.273 31524.273 1655.0893 1655.0893 23000 -17327.241 -17327.241 -17403.433 -17403.433 294.86862 294.86862 31512.86 31512.86 3047.5286 3047.5286 Loop time of 30.1149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.869 ns/day, 8.365 hours/ns, 33.206 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.756 | 29.756 | 29.756 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097079 | 0.097079 | 0.097079 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.22566 | 0.22566 | 0.22566 | 0.0 | 0.75 Other | | 0.03589 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613076 ave 613076 max 613076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613076 Ave neighs/atom = 306.538 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.178846769655, Press = -1.08345974128557 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17327.241 -17327.241 -17403.433 -17403.433 294.86862 294.86862 31512.86 31512.86 3047.5286 3047.5286 24000 -17329.192 -17329.192 -17404.441 -17404.441 291.22174 291.22174 31512.455 31512.455 2899.1494 2899.1494 Loop time of 35.2142 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.782 hours/ns, 28.398 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.696 | 34.696 | 34.696 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16803 | 0.16803 | 0.16803 | 0.0 | 0.48 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.33216 | 0.33216 | 0.33216 | 0.0 | 0.94 Other | | 0.01819 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613618 ave 613618 max 613618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613618 Ave neighs/atom = 306.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.299556552348, Press = -4.5706908613665 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17329.192 -17329.192 -17404.441 -17404.441 291.22174 291.22174 31512.455 31512.455 2899.1494 2899.1494 25000 -17329.242 -17329.242 -17404.929 -17404.929 292.91667 292.91667 31538.464 31538.464 214.61065 214.61065 Loop time of 25.8668 on 1 procs for 1000 steps with 2000 atoms Performance: 3.340 ns/day, 7.185 hours/ns, 38.660 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.537 | 25.537 | 25.537 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091446 | 0.091446 | 0.091446 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18975 | 0.18975 | 0.18975 | 0.0 | 0.73 Other | | 0.04824 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613698 ave 613698 max 613698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613698 Ave neighs/atom = 306.849 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35016007106, Press = -3.66340587571234 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17329.242 -17329.242 -17404.929 -17404.929 292.91667 292.91667 31538.464 31538.464 214.61065 214.61065 26000 -17328.034 -17328.034 -17403.01 -17403.01 290.16851 290.16851 31543.213 31543.213 -154.44378 -154.44378 Loop time of 29.1841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.961 ns/day, 8.107 hours/ns, 34.265 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.738 | 28.738 | 28.738 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12926 | 0.12926 | 0.12926 | 0.0 | 0.44 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.26806 | 0.26806 | 0.26806 | 0.0 | 0.92 Other | | 0.04831 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612666 ave 612666 max 612666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612666 Ave neighs/atom = 306.333 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45782836162, Press = -2.69984827726579 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17328.034 -17328.034 -17403.01 -17403.01 290.16851 290.16851 31543.213 31543.213 -154.44378 -154.44378 27000 -17331.441 -17331.441 -17404.905 -17404.905 284.31315 284.31315 31545.435 31545.435 -592.37903 -592.37903 Loop time of 28.2432 on 1 procs for 1000 steps with 2000 atoms Performance: 3.059 ns/day, 7.845 hours/ns, 35.407 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.916 | 27.916 | 27.916 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081279 | 0.081279 | 0.081279 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22891 | 0.22891 | 0.22891 | 0.0 | 0.81 Other | | 0.01734 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611756 ave 611756 max 611756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611756 Ave neighs/atom = 305.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.398632009229, Press = -2.97213710382412 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17331.441 -17331.441 -17404.905 -17404.905 284.31315 284.31315 31545.435 31545.435 -592.37903 -592.37903 28000 -17328.438 -17328.438 -17406.174 -17406.174 300.84759 300.84759 31559.992 31559.992 -2257.4193 -2257.4193 Loop time of 26.9855 on 1 procs for 1000 steps with 2000 atoms Performance: 3.202 ns/day, 7.496 hours/ns, 37.057 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.663 | 26.663 | 26.663 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094572 | 0.094572 | 0.094572 | 0.0 | 0.35 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.21079 | 0.21079 | 0.21079 | 0.0 | 0.78 Other | | 0.01714 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613026 ave 613026 max 613026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613026 Ave neighs/atom = 306.513 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.382154329073, Press = -3.57384290577463 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17328.438 -17328.438 -17406.174 -17406.174 300.84759 300.84759 31559.992 31559.992 -2257.4193 -2257.4193 29000 -17331.482 -17331.482 -17406.223 -17406.223 289.25245 289.25245 31574.427 31574.427 -3830.2263 -3830.2263 Loop time of 23.6336 on 1 procs for 1000 steps with 2000 atoms Performance: 3.656 ns/day, 6.565 hours/ns, 42.313 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.359 | 23.359 | 23.359 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07244 | 0.07244 | 0.07244 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18485 | 0.18485 | 0.18485 | 0.0 | 0.78 Other | | 0.01712 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611130 ave 611130 max 611130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611130 Ave neighs/atom = 305.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.276171057666, Press = -2.19232596005783 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17331.482 -17331.482 -17406.223 -17406.223 289.25245 289.25245 31574.427 31574.427 -3830.2263 -3830.2263 30000 -17328.995 -17328.995 -17405.019 -17405.019 294.22368 294.22368 31555.235 31555.235 -1694.8572 -1694.8572 Loop time of 24.3827 on 1 procs for 1000 steps with 2000 atoms Performance: 3.543 ns/day, 6.773 hours/ns, 41.013 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.1 | 24.1 | 24.1 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059098 | 0.059098 | 0.059098 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20482 | 0.20482 | 0.20482 | 0.0 | 0.84 Other | | 0.01883 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612156 ave 612156 max 612156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612156 Ave neighs/atom = 306.078 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.317477794702, Press = -1.00861344435319 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17328.995 -17328.995 -17405.019 -17405.019 294.22368 294.22368 31555.235 31555.235 -1694.8572 -1694.8572 31000 -17327.576 -17327.576 -17404.047 -17404.047 295.95081 295.95081 31535.084 31535.084 691.73546 691.73546 Loop time of 26.3041 on 1 procs for 1000 steps with 2000 atoms Performance: 3.285 ns/day, 7.307 hours/ns, 38.017 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.014 | 26.014 | 26.014 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092842 | 0.092842 | 0.092842 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18002 | 0.18002 | 0.18002 | 0.0 | 0.68 Other | | 0.01723 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611270 ave 611270 max 611270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611270 Ave neighs/atom = 305.635 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.363213516296, Press = -0.387405432552333 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17327.576 -17327.576 -17404.047 -17404.047 295.95081 295.95081 31535.084 31535.084 691.73546 691.73546 32000 -17329.299 -17329.299 -17405.484 -17405.484 294.84497 294.84497 31517.334 31517.334 2201.6054 2201.6054 Loop time of 27.0379 on 1 procs for 1000 steps with 2000 atoms Performance: 3.196 ns/day, 7.511 hours/ns, 36.985 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 | 26.736 | 26.736 | 26.736 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097863 | 0.097863 | 0.097863 | 0.0 | 0.36 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.18551 | 0.18551 | 0.18551 | 0.0 | 0.69 Other | | 0.01837 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613560 ave 613560 max 613560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613560 Ave neighs/atom = 306.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.402290898984, Press = -1.87870710225675 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17329.299 -17329.299 -17405.484 -17405.484 294.84497 294.84497 31517.334 31517.334 2201.6054 2201.6054 33000 -17330.023 -17330.023 -17405.394 -17405.394 291.6941 291.6941 31523.545 31523.545 1685.1 1685.1 Loop time of 29.4772 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.188 hours/ns, 33.925 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.056 | 29.056 | 29.056 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12773 | 0.12773 | 0.12773 | 0.0 | 0.43 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24987 | 0.24987 | 0.24987 | 0.0 | 0.85 Other | | 0.04315 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612554 ave 612554 max 612554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612554 Ave neighs/atom = 306.277 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.333990873757, Press = -2.35994590358755 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17330.023 -17330.023 -17405.394 -17405.394 291.6941 291.6941 31523.545 31523.545 1685.1 1685.1 34000 -17330.995 -17330.995 -17405.213 -17405.213 287.23427 287.23427 31524.199 31524.199 1448.7682 1448.7682 Loop time of 30.4905 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.470 hours/ns, 32.797 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.124 | 30.124 | 30.124 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11138 | 0.11138 | 0.11138 | 0.0 | 0.37 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.22929 | 0.22929 | 0.22929 | 0.0 | 0.75 Other | | 0.02561 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613712 ave 613712 max 613712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613712 Ave neighs/atom = 306.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.296459842986, Press = -4.22731039119236 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17330.995 -17330.995 -17405.213 -17405.213 287.23427 287.23427 31524.199 31524.199 1448.7682 1448.7682 35000 -17328.051 -17328.051 -17404.84 -17404.84 297.18107 297.18107 31564.714 31564.714 -2541.5556 -2541.5556 Loop time of 22.0958 on 1 procs for 1000 steps with 2000 atoms Performance: 3.910 ns/day, 6.138 hours/ns, 45.258 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.883 | 21.883 | 21.883 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058493 | 0.058493 | 0.058493 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.1374 | 0.1374 | 0.1374 | 0.0 | 0.62 Other | | 0.01719 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612274 ave 612274 max 612274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612274 Ave neighs/atom = 306.137 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.193298318049, Press = -4.15815738676113 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17328.051 -17328.051 -17404.84 -17404.84 297.18107 297.18107 31564.714 31564.714 -2541.5556 -2541.5556 36000 -17332.861 -17332.861 -17405.338 -17405.338 280.49484 280.49484 31554.87 31554.87 -1794.6922 -1794.6922 Loop time of 21.7254 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.029 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.488 | 21.488 | 21.488 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0727 | 0.0727 | 0.0727 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13466 | 0.13466 | 0.13466 | 0.0 | 0.62 Other | | 0.02983 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612648 ave 612648 max 612648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612648 Ave neighs/atom = 306.324 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.1493760229, Press = -2.31549937990661 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17332.861 -17332.861 -17405.338 -17405.338 280.49484 280.49484 31554.87 31554.87 -1794.6922 -1794.6922 37000 -17330.357 -17330.357 -17405.109 -17405.109 289.29866 289.29866 31551.256 31551.256 -1177.8891 -1177.8891 Loop time of 21.6616 on 1 procs for 1000 steps with 2000 atoms Performance: 3.989 ns/day, 6.017 hours/ns, 46.165 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.435 | 21.435 | 21.435 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058579 | 0.058579 | 0.058579 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.70 Other | | 0.0173 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611308 ave 611308 max 611308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611308 Ave neighs/atom = 305.654 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.15459120187, Press = -1.46231364119679 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17330.357 -17330.357 -17405.109 -17405.109 289.29866 289.29866 31551.256 31551.256 -1177.8891 -1177.8891 38000 -17327.109 -17327.109 -17405.318 -17405.318 302.67574 302.67574 31538.081 31538.081 191.87263 191.87263 Loop time of 21.5499 on 1 procs for 1000 steps with 2000 atoms Performance: 4.009 ns/day, 5.986 hours/ns, 46.404 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.296 | 21.296 | 21.296 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085011 | 0.085011 | 0.085011 | 0.0 | 0.39 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15102 | 0.15102 | 0.15102 | 0.0 | 0.70 Other | | 0.01738 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613102 ave 613102 max 613102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613102 Ave neighs/atom = 306.551 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.120243897226, Press = -1.53216353847687 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17327.109 -17327.109 -17405.318 -17405.318 302.67574 302.67574 31538.081 31538.081 191.87263 191.87263 39000 -17331.901 -17331.901 -17405.887 -17405.887 286.33246 286.33246 31529.15 31529.15 981.08593 981.08593 Loop time of 33.5028 on 1 procs for 1000 steps with 2000 atoms Performance: 2.579 ns/day, 9.306 hours/ns, 29.848 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.158 | 33.158 | 33.158 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089983 | 0.089983 | 0.089983 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.23752 | 0.23752 | 0.23752 | 0.0 | 0.71 Other | | 0.01717 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611710 ave 611710 max 611710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611710 Ave neighs/atom = 305.855 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.115531621546, Press = -1.3561169012344 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17331.901 -17331.901 -17405.887 -17405.887 286.33246 286.33246 31529.15 31529.15 981.08593 981.08593 40000 -17327.374 -17327.374 -17404.362 -17404.362 297.95323 297.95323 31531.588 31531.588 928.29299 928.29299 Loop time of 24.5693 on 1 procs for 1000 steps with 2000 atoms Performance: 3.517 ns/day, 6.825 hours/ns, 40.701 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.321 | 24.321 | 24.321 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059131 | 0.059131 | 0.059131 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.65 Other | | 0.03083 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613474 ave 613474 max 613474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613474 Ave neighs/atom = 306.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.114630524387, Press = -2.16714673242838 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17327.374 -17327.374 -17404.362 -17404.362 297.95323 297.95323 31531.588 31531.588 928.29299 928.29299 41000 -17328.715 -17328.715 -17404.361 -17404.361 292.76037 292.76037 31551.607 31551.607 -1098.0364 -1098.0364 Loop time of 20.6589 on 1 procs for 1000 steps with 2000 atoms Performance: 4.182 ns/day, 5.739 hours/ns, 48.405 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.422 | 20.422 | 20.422 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07184 | 0.07184 | 0.07184 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14781 | 0.14781 | 0.14781 | 0.0 | 0.72 Other | | 0.01714 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612260 ave 612260 max 612260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612260 Ave neighs/atom = 306.13 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.106784532153, Press = -2.41971115843941 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17328.715 -17328.715 -17404.361 -17404.361 292.76037 292.76037 31551.607 31551.607 -1098.0364 -1098.0364 42000 -17330.649 -17330.649 -17404.667 -17404.667 286.45583 286.45583 31559.228 31559.228 -2123.8794 -2123.8794 Loop time of 25.0392 on 1 procs for 1000 steps with 2000 atoms Performance: 3.451 ns/day, 6.955 hours/ns, 39.937 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.773 | 24.773 | 24.773 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077191 | 0.077191 | 0.077191 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17177 | 0.17177 | 0.17177 | 0.0 | 0.69 Other | | 0.01728 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612874 ave 612874 max 612874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612874 Ave neighs/atom = 306.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156912522781, Press = -2.24083594765993 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17330.649 -17330.649 -17404.667 -17404.667 286.45583 286.45583 31559.228 31559.228 -2123.8794 -2123.8794 43000 -17328.166 -17328.166 -17404.68 -17404.68 296.11819 296.11819 31575.235 31575.235 -3623.3469 -3623.3469 Loop time of 22.4649 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.240 hours/ns, 44.514 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.2 | 22.2 | 22.2 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094224 | 0.094224 | 0.094224 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14064 | 0.14064 | 0.14064 | 0.0 | 0.63 Other | | 0.02995 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611084 ave 611084 max 611084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611084 Ave neighs/atom = 305.542 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.12573332223, Press = -1.33037581806453 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17328.166 -1391.197 -17391.197 327.91139 327.91139 31556.207 31556.207 328.61071 328.61071 44000 -17311.723 -17311.723 -17398.217 -17398.217 334.73766 334.73766 31537.901 31537.901 1325.933 1325.933 Loop time of 23.9408 on 1 procs for 1000 steps with 2000 atoms Performance: 3.609 ns/day, 6.650 hours/ns, 41.770 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.682 | 23.682 | 23.682 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071298 | 0.071298 | 0.071298 | 0.0 | 0.30 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.64 Other | | 0.035 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611436 ave 611436 max 611436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611436 Ave neighs/atom = 305.718 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.078224138839, Press = -1.68029490306862 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17311.723 -17311.723 -17398.217 -17398.217 334.73766 334.73766 31537.901 31537.901 1325.933 1325.933 45000 -17307.829 -17307.829 -17393.459 -17393.459 331.39873 331.39873 31543.676 31543.676 1412.8932 1412.8932 Loop time of 24.9415 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.928 hours/ns, 40.094 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.651 | 24.651 | 24.651 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059051 | 0.059051 | 0.059051 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.20173 | 0.20173 | 0.20173 | 0.0 | 0.81 Other | | 0.02988 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612894 ave 612894 max 612894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612894 Ave neighs/atom = 306.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.018276984608, Press = -0.497884880435003 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17307.829 -17307.829 -17393.459 -17393.459 331.39873 331.39873 31543.676 31543.676 1412.8932 1412.8932 46000 -17311.319 -17311.319 -17395.312 -17395.312 325.06027 325.06027 31584.457 31584.457 -3081.6942 -3081.6942 Loop time of 20.835 on 1 procs for 1000 steps with 2000 atoms Performance: 4.147 ns/day, 5.787 hours/ns, 47.996 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.584 | 20.584 | 20.584 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085045 | 0.085045 | 0.085045 | 0.0 | 0.41 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14937 | 0.14937 | 0.14937 | 0.0 | 0.72 Other | | 0.01674 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611668 ave 611668 max 611668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611668 Ave neighs/atom = 305.834 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.996582436918, Press = -0.904101202599376 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17311.319 -17311.319 -17395.312 -17395.312 325.06027 325.06027 31584.457 31584.457 -3081.6942 -3081.6942 47000 -17306.16 -17306.16 -17394.009 -17394.009 339.98656 339.98656 31581.796 31581.796 -2602.2316 -2602.2316 Loop time of 23.1578 on 1 procs for 1000 steps with 2000 atoms Performance: 3.731 ns/day, 6.433 hours/ns, 43.182 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.841 | 22.841 | 22.841 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072332 | 0.072332 | 0.072332 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21387 | 0.21387 | 0.21387 | 0.0 | 0.92 Other | | 0.03051 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610642 ave 610642 max 610642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610642 Ave neighs/atom = 305.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961478151224, Press = -3.00836583828403 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17306.16 -17306.16 -17394.009 -17394.009 339.98656 339.98656 31581.796 31581.796 -2602.2316 -2602.2316 48000 -17309.898 -17309.898 -17395.61 -17395.61 331.71486 331.71486 31529.869 31529.869 2599.9652 2599.9652 Loop time of 19.461 on 1 procs for 1000 steps with 2000 atoms Performance: 4.440 ns/day, 5.406 hours/ns, 51.385 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.26 | 19.26 | 19.26 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059091 | 0.059091 | 0.059091 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12525 | 0.12525 | 0.12525 | 0.0 | 0.64 Other | | 0.01698 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610004 ave 610004 max 610004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610004 Ave neighs/atom = 305.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930530153784, Press = -2.37435225161705 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17309.898 -17309.898 -17395.61 -17395.61 331.71486 331.71486 31529.869 31529.869 2599.9652 2599.9652 49000 -17310.875 -17310.875 -17398.395 -17398.395 338.70899 338.70899 31533.796 31533.796 1827.2941 1827.2941 Loop time of 19.2946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.478 ns/day, 5.360 hours/ns, 51.828 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.078 | 19.078 | 19.078 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060112 | 0.060112 | 0.060112 | 0.0 | 0.31 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.65 Other | | 0.03037 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612358 ave 612358 max 612358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612358 Ave neighs/atom = 306.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85124371277, Press = -0.783577641946493 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17310.875 -17310.875 -17398.395 -17398.395 338.70899 338.70899 31533.796 31533.796 1827.2941 1827.2941 50000 -17308.013 -17308.013 -17393.32 -17393.32 330.14511 330.14511 31566.819 31566.819 -996.38071 -996.38071 Loop time of 18.0972 on 1 procs for 1000 steps with 2000 atoms Performance: 4.774 ns/day, 5.027 hours/ns, 55.257 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.882 | 17.882 | 17.882 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059458 | 0.059458 | 0.059458 | 0.0 | 0.33 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.13835 | 0.13835 | 0.13835 | 0.0 | 0.76 Other | | 0.01704 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612160 ave 612160 max 612160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612160 Ave neighs/atom = 306.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855789380103, Press = -0.97283904083502 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17308.013 -17308.013 -17393.32 -17393.32 330.14511 330.14511 31566.819 31566.819 -996.38071 -996.38071 51000 -17310.049 -17310.049 -17395.568 -17395.568 330.96687 330.96687 31560.078 31560.078 -639.43647 -639.43647 Loop time of 20.5555 on 1 procs for 1000 steps with 2000 atoms Performance: 4.203 ns/day, 5.710 hours/ns, 48.649 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.328 | 20.328 | 20.328 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072441 | 0.072441 | 0.072441 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.138 | 0.138 | 0.138 | 0.0 | 0.67 Other | | 0.01725 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611128 ave 611128 max 611128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611128 Ave neighs/atom = 305.564 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802457222886, Press = -1.6902315992493 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17310.049 -17310.049 -17395.568 -17395.568 330.96687 330.96687 31560.078 31560.078 -639.43647 -639.43647 52000 -17303.985 -17303.985 -17393.487 -17393.487 346.381 346.381 31561.243 31561.243 -277.89914 -277.89914 Loop time of 17.9882 on 1 procs for 1000 steps with 2000 atoms Performance: 4.803 ns/day, 4.997 hours/ns, 55.592 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.786 | 17.786 | 17.786 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059099 | 0.059099 | 0.059099 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12532 | 0.12532 | 0.12532 | 0.0 | 0.70 Other | | 0.01751 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611304 ave 611304 max 611304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611304 Ave neighs/atom = 305.652 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839637478671, Press = -2.08496518957072 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17303.985 -17303.985 -17393.487 -17393.487 346.381 346.381 31561.243 31561.243 -277.89914 -277.89914 53000 -17309.228 -17309.228 -17395.173 -17395.173 332.61566 332.61566 31541.732 31541.732 1416.262 1416.262 Loop time of 24.8569 on 1 procs for 1000 steps with 2000 atoms Performance: 3.476 ns/day, 6.905 hours/ns, 40.230 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.611 | 24.611 | 24.611 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078028 | 0.078028 | 0.078028 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15106 | 0.15106 | 0.15106 | 0.0 | 0.61 Other | | 0.0172 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611326 ave 611326 max 611326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611326 Ave neighs/atom = 305.663 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871695739087, Press = -1.50517937661688 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17309.228 -17309.228 -17395.173 -17395.173 332.61566 332.61566 31541.732 31541.732 1416.262 1416.262 54000 -17309.62 -17309.62 -17395.211 -17395.211 331.24666 331.24666 31558.303 31558.303 -263.8267 -263.8267 Loop time of 18.8421 on 1 procs for 1000 steps with 2000 atoms Performance: 4.585 ns/day, 5.234 hours/ns, 53.073 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.634 | 18.634 | 18.634 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058482 | 0.058482 | 0.058482 | 0.0 | 0.31 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1329 | 0.1329 | 0.1329 | 0.0 | 0.71 Other | | 0.01704 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611890 ave 611890 max 611890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611890 Ave neighs/atom = 305.945 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930450638671, Press = -0.353539949946499 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17309.62 -17309.62 -17395.211 -17395.211 331.24666 331.24666 31558.303 31558.303 -263.8267 -263.8267 55000 -17303.16 -17303.16 -17390.542 -17390.542 338.17621 338.17621 31613.104 31613.104 -5431.0683 -5431.0683 Loop time of 18.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 4.669 ns/day, 5.141 hours/ns, 54.037 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.257 | 18.257 | 18.257 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076049 | 0.076049 | 0.076049 | 0.0 | 0.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15659 | 0.15659 | 0.15659 | 0.0 | 0.85 Other | | 0.01664 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612152 ave 612152 max 612152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612152 Ave neighs/atom = 306.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948518558039, Press = -1.77298006987879 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17303.16 -17303.16 -17390.542 -17390.542 338.17621 338.17621 31613.104 31613.104 -5431.0683 -5431.0683 56000 -17309.456 -17309.456 -17394.722 -17394.722 329.98686 329.98686 31544.796 31544.796 1167.5623 1167.5623 Loop time of 19.1533 on 1 procs for 1000 steps with 2000 atoms Performance: 4.511 ns/day, 5.320 hours/ns, 52.210 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.948 | 18.948 | 18.948 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060065 | 0.060065 | 0.060065 | 0.0 | 0.31 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.00 Modify | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.67 Other | | 0.01752 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609048 ave 609048 max 609048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609048 Ave neighs/atom = 304.524 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.98189329207, Press = -2.49146382582461 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17309.456 -17309.456 -17394.722 -17394.722 329.98686 329.98686 31544.796 31544.796 1167.5623 1167.5623 57000 -17306.02 -17306.02 -17394.039 -17394.039 340.64257 340.64257 31532.855 31532.855 2460.7973 2460.7973 Loop time of 18.5923 on 1 procs for 1000 steps with 2000 atoms Performance: 4.647 ns/day, 5.165 hours/ns, 53.786 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.377 | 18.377 | 18.377 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063789 | 0.063789 | 0.063789 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.72 Other | | 0.01697 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612270 ave 612270 max 612270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612270 Ave neighs/atom = 306.135 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.99880923466, Press = -0.681514778849922 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17306.02 -17306.02 -17394.039 -17394.039 340.64257 340.64257 31532.855 31532.855 2460.7973 2460.7973 58000 -17314.129 -17314.129 -17397.392 -17397.392 322.23632 322.23632 31566.978 31566.978 -1579.3256 -1579.3256 Loop time of 21.7368 on 1 procs for 1000 steps with 2000 atoms Performance: 3.975 ns/day, 6.038 hours/ns, 46.005 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.483 | 21.483 | 21.483 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072476 | 0.072476 | 0.072476 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16435 | 0.16435 | 0.16435 | 0.0 | 0.76 Other | | 0.01715 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612454 ave 612454 max 612454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612454 Ave neighs/atom = 306.227 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.955773167114, Press = -0.385196222706615 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17314.129 -17314.129 -17397.392 -17397.392 322.23632 322.23632 31566.978 31566.978 -1579.3256 -1579.3256 59000 -17306.798 -17306.798 -17392.991 -17392.991 333.57568 333.57568 31578.462 31578.462 -2146.2732 -2146.2732 Loop time of 24.7794 on 1 procs for 1000 steps with 2000 atoms Performance: 3.487 ns/day, 6.883 hours/ns, 40.356 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.489 | 24.489 | 24.489 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.44 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.16313 | 0.16313 | 0.16313 | 0.0 | 0.66 Other | | 0.0169 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611608 ave 611608 max 611608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611608 Ave neighs/atom = 305.804 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926701450458, Press = -1.88180861277805 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17306.798 -17306.798 -17392.991 -17392.991 333.57568 333.57568 31578.462 31578.462 -2146.2732 -2146.2732 60000 -17308.992 -17308.992 -17394.733 -17394.733 331.82344 331.82344 31531.738 31531.738 2459.0847 2459.0847 Loop time of 29.4038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.938 ns/day, 8.168 hours/ns, 34.009 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.132 | 29.132 | 29.132 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083402 | 0.083402 | 0.083402 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.17119 | 0.17119 | 0.17119 | 0.0 | 0.58 Other | | 0.01703 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611158 ave 611158 max 611158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611158 Ave neighs/atom = 305.579 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92837896052, Press = -1.46049025483533 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17308.992 -17308.992 -17394.733 -17394.733 331.82344 331.82344 31531.738 31531.738 2459.0847 2459.0847 61000 -17305.816 -17305.816 -17393.432 -17393.432 339.08319 339.08319 31543.509 31543.509 1558.6461 1558.6461 Loop time of 28.8499 on 1 procs for 1000 steps with 2000 atoms Performance: 2.995 ns/day, 8.014 hours/ns, 34.662 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.468 | 28.468 | 28.468 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16458 | 0.16458 | 0.16458 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19062 | 0.19062 | 0.19062 | 0.0 | 0.66 Other | | 0.02691 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612778 ave 612778 max 612778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612778 Ave neighs/atom = 306.389 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.959211138235, Press = -0.216681384268606 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17305.816 -17305.816 -17393.432 -17393.432 339.08319 339.08319 31543.509 31543.509 1558.6461 1558.6461 62000 -17311.044 -17311.044 -17395.517 -17395.517 326.91741 326.91741 31606.677 31606.677 -5487.7527 -5487.7527 Loop time of 31.691 on 1 procs for 1000 steps with 2000 atoms Performance: 2.726 ns/day, 8.803 hours/ns, 31.555 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.365 | 31.365 | 31.365 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065928 | 0.065928 | 0.065928 | 0.0 | 0.21 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21678 | 0.21678 | 0.21678 | 0.0 | 0.68 Other | | 0.04328 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612468 ave 612468 max 612468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612468 Ave neighs/atom = 306.234 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.994772313208, Press = -0.913649216027044 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17311.044 -17311.044 -17395.517 -17395.517 326.91741 326.91741 31606.677 31606.677 -5487.7527 -5487.7527 63000 -17306.735 -17306.735 -17394.058 -17394.058 337.9479 337.9479 31564.433 31564.433 -809.83203 -809.83203 Loop time of 29.695 on 1 procs for 1000 steps with 2000 atoms Performance: 2.910 ns/day, 8.249 hours/ns, 33.676 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.363 | 29.363 | 29.363 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086792 | 0.086792 | 0.086792 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22824 | 0.22824 | 0.22824 | 0.0 | 0.77 Other | | 0.01722 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609758 ave 609758 max 609758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609758 Ave neighs/atom = 304.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.966018929799, Press = -2.44829832344141 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17306.735 -17306.735 -17394.058 -17394.058 337.9479 337.9479 31564.433 31564.433 -809.83203 -809.83203 64000 -17309.405 -17309.405 -17394.749 -17394.749 330.28904 330.28904 31541.827 31541.827 1401.2199 1401.2199 Loop time of 31.7099 on 1 procs for 1000 steps with 2000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.536 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.307 | 31.307 | 31.307 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 0.35 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.22945 | 0.22945 | 0.22945 | 0.0 | 0.72 Other | | 0.06362 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611584 ave 611584 max 611584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611584 Ave neighs/atom = 305.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95885579938, Press = -0.990359171469516 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17309.405 -17309.405 -17394.749 -17394.749 330.28904 330.28904 31541.827 31541.827 1401.2199 1401.2199 65000 -17302.729 -17302.729 -17393.293 -17393.293 350.49215 350.49215 31560.091 31560.091 -215.05693 -215.05693 Loop time of 22.2679 on 1 procs for 1000 steps with 2000 atoms Performance: 3.880 ns/day, 6.186 hours/ns, 44.908 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.007 | 22.007 | 22.007 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065561 | 0.065561 | 0.065561 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.17786 | 0.17786 | 0.17786 | 0.0 | 0.80 Other | | 0.01758 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612868 ave 612868 max 612868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612868 Ave neighs/atom = 306.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.991856356146, Press = -0.843538628431174 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17302.729 -17302.729 -17393.293 -17393.293 350.49215 350.49215 31560.091 31560.091 -215.05693 -215.05693 66000 -17310.268 -17310.268 -17395.138 -17395.138 328.45551 328.45551 31570.199 31570.199 -1543.8071 -1543.8071 Loop time of 17.3647 on 1 procs for 1000 steps with 2000 atoms Performance: 4.976 ns/day, 4.824 hours/ns, 57.588 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.161 | 17.161 | 17.161 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061812 | 0.061812 | 0.061812 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12446 | 0.12446 | 0.12446 | 0.0 | 0.72 Other | | 0.01714 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611258 ave 611258 max 611258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611258 Ave neighs/atom = 305.629 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.013238240382, Press = -0.863574642805724 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17310.268 -17310.268 -17395.138 -17395.138 328.45551 328.45551 31570.199 31570.199 -1543.8071 -1543.8071 67000 -17306.739 -17306.739 -17395.035 -17395.035 341.71391 341.71391 31565.695 31565.695 -1113.7985 -1113.7985 Loop time of 18.7308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.613 ns/day, 5.203 hours/ns, 53.388 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.511 | 18.511 | 18.511 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064606 | 0.064606 | 0.064606 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13789 | 0.13789 | 0.13789 | 0.0 | 0.74 Other | | 0.01719 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611454 ave 611454 max 611454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611454 Ave neighs/atom = 305.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995185494968, Press = -2.1080553372479 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17306.739 -17306.739 -17395.035 -17395.035 341.71391 341.71391 31565.695 31565.695 -1113.7985 -1113.7985 68000 -17307.451 -17307.451 -17394.418 -17394.418 336.57183 336.57183 31521.335 31521.335 3773.8172 3773.8172 Loop time of 18.2825 on 1 procs for 1000 steps with 2000 atoms Performance: 4.726 ns/day, 5.078 hours/ns, 54.697 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.078 | 18.078 | 18.078 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059888 | 0.059888 | 0.059888 | 0.0 | 0.33 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12735 | 0.12735 | 0.12735 | 0.0 | 0.70 Other | | 0.01757 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611100 ave 611100 max 611100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611100 Ave neighs/atom = 305.55 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.957812638142, Press = -1.1938640569676 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17307.451 -17307.451 -17394.418 -17394.418 336.57183 336.57183 31521.335 31521.335 3773.8172 3773.8172 69000 -17309.604 -17309.604 -17396.142 -17396.142 334.91242 334.91242 31542.404 31542.404 1207.9231 1207.9231 Loop time of 18.0189 on 1 procs for 1000 steps with 2000 atoms Performance: 4.795 ns/day, 5.005 hours/ns, 55.497 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.783 | 17.783 | 17.783 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059187 | 0.059187 | 0.059187 | 0.0 | 0.33 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1463 | 0.1463 | 0.1463 | 0.0 | 0.81 Other | | 0.03002 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613718 ave 613718 max 613718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613718 Ave neighs/atom = 306.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.935017265262, Press = -0.140375107018731 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17309.604 -17309.604 -17396.142 -17396.142 334.91242 334.91242 31542.404 31542.404 1207.9231 1207.9231 70000 -17307.308 -17307.308 -17393.187 -17393.187 332.35782 332.35782 31570.779 31570.779 -1365.2493 -1365.2493 Loop time of 17.8222 on 1 procs for 1000 steps with 2000 atoms Performance: 4.848 ns/day, 4.951 hours/ns, 56.110 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.621 | 17.621 | 17.621 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05879 | 0.05879 | 0.05879 | 0.0 | 0.33 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12491 | 0.12491 | 0.12491 | 0.0 | 0.70 Other | | 0.01722 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611798 ave 611798 max 611798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611798 Ave neighs/atom = 305.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90736080028, Press = -0.593277412714997 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17307.308 -17307.308 -17393.187 -17393.187 332.35782 332.35782 31570.779 31570.779 -1365.2493 -1365.2493 71000 -17308.185 -17308.185 -17393.393 -17393.393 329.76258 329.76258 31567.229 31567.229 -1140.6293 -1140.6293 Loop time of 19.7503 on 1 procs for 1000 steps with 2000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.632 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.523 | 19.523 | 19.523 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060144 | 0.060144 | 0.060144 | 0.0 | 0.30 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14986 | 0.14986 | 0.14986 | 0.0 | 0.76 Other | | 0.01676 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611728 ave 611728 max 611728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611728 Ave neighs/atom = 305.864 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910167874019, Press = -1.28260702948367 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17308.185 -17308.185 -17393.393 -17393.393 329.76258 329.76258 31567.229 31567.229 -1140.6293 -1140.6293 72000 -17312.565 -17312.565 -17395.996 -17395.996 322.88636 322.88636 31552.862 31552.862 47.571158 47.571158 Loop time of 20.497 on 1 procs for 1000 steps with 2000 atoms Performance: 4.215 ns/day, 5.694 hours/ns, 48.788 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.203 | 20.203 | 20.203 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071687 | 0.071687 | 0.071687 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17643 | 0.17643 | 0.17643 | 0.0 | 0.86 Other | | 0.04613 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611226 ave 611226 max 611226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611226 Ave neighs/atom = 305.613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879885515925, Press = -1.1952539204294 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17312.565 -17312.565 -17395.996 -17395.996 322.88636 322.88636 31552.862 31552.862 47.571158 47.571158 73000 -17306.793 -17306.793 -17393.065 -17393.065 333.88341 333.88341 31550.017 31550.017 860.14679 860.14679 Loop time of 17.7168 on 1 procs for 1000 steps with 2000 atoms Performance: 4.877 ns/day, 4.921 hours/ns, 56.444 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.518 | 17.518 | 17.518 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058439 | 0.058439 | 0.058439 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.70 Other | | 0.01678 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612046 ave 612046 max 612046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612046 Ave neighs/atom = 306.023 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.836041573132, Press = -1.09075231285659 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17306.793 -17306.793 -17393.065 -17393.065 333.88341 333.88341 31550.017 31550.017 860.14679 860.14679 74000 -17309.668 -17309.668 -17395.109 -17395.109 330.66477 330.66477 31551.436 31551.436 345.93385 345.93385 Loop time of 18.6155 on 1 procs for 1000 steps with 2000 atoms Performance: 4.641 ns/day, 5.171 hours/ns, 53.719 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.388 | 18.388 | 18.388 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059248 | 0.059248 | 0.059248 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15112 | 0.15112 | 0.15112 | 0.0 | 0.81 Other | | 0.0168 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612218 ave 612218 max 612218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612218 Ave neighs/atom = 306.109 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840238402961, Press = -0.717591396176203 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17309.668 -17309.668 -17395.109 -17395.109 330.66477 330.66477 31551.436 31551.436 345.93385 345.93385 75000 -17309.48 -17309.48 -17392.665 -17392.665 321.9337 321.9337 31557.387 31557.387 62.221204 62.221204 Loop time of 17.5542 on 1 procs for 1000 steps with 2000 atoms Performance: 4.922 ns/day, 4.876 hours/ns, 56.966 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.35 | 17.35 | 17.35 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062045 | 0.062045 | 0.062045 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12473 | 0.12473 | 0.12473 | 0.0 | 0.71 Other | | 0.01703 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612346 ave 612346 max 612346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612346 Ave neighs/atom = 306.173 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.873582890985, Press = -1.04179071473077 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17309.48 -17309.48 -17392.665 -17392.665 321.9337 321.9337 31557.387 31557.387 62.221204 62.221204 76000 -17304.948 -17304.948 -17393.049 -17393.049 340.95973 340.95973 31545.132 31545.132 1460.4666 1460.4666 Loop time of 17.5289 on 1 procs for 1000 steps with 2000 atoms Performance: 4.929 ns/day, 4.869 hours/ns, 57.049 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.327 | 17.327 | 17.327 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059282 | 0.059282 | 0.059282 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12511 | 0.12511 | 0.12511 | 0.0 | 0.71 Other | | 0.01706 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611716 ave 611716 max 611716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611716 Ave neighs/atom = 305.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889222689775, Press = -1.06094535977024 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17304.948 -17304.948 -17393.049 -17393.049 340.95973 340.95973 31545.132 31545.132 1460.4666 1460.4666 77000 -17310.683 -17310.683 -17397.173 -17397.173 334.7255 334.7255 31540.971 31540.971 1261.3397 1261.3397 Loop time of 17.7477 on 1 procs for 1000 steps with 2000 atoms Performance: 4.868 ns/day, 4.930 hours/ns, 56.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.544 | 17.544 | 17.544 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060251 | 0.060251 | 0.060251 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12589 | 0.12589 | 0.12589 | 0.0 | 0.71 Other | | 0.01732 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612640 ave 612640 max 612640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612640 Ave neighs/atom = 306.32 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.88999389015, Press = -0.0643357835924515 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17310.683 -17310.683 -17397.173 -17397.173 334.7255 334.7255 31540.971 31540.971 1261.3397 1261.3397 78000 -17306.753 -17306.753 -17393.473 -17393.473 335.61528 335.61528 31596.383 31596.383 -3986.6069 -3986.6069 Loop time of 16.9164 on 1 procs for 1000 steps with 2000 atoms Performance: 5.107 ns/day, 4.699 hours/ns, 59.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.72 | 16.72 | 16.72 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057712 | 0.057712 | 0.057712 | 0.0 | 0.34 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12215 | 0.12215 | 0.12215 | 0.0 | 0.72 Other | | 0.01647 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612606 ave 612606 max 612606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612606 Ave neighs/atom = 306.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857913382102, Press = -0.907522704871396 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17306.753 -17306.753 -17393.473 -17393.473 335.61528 335.61528 31596.383 31596.383 -3986.6069 -3986.6069 79000 -17311.708 -17311.708 -17396.996 -17396.996 330.07413 330.07413 31553.769 31553.769 -107.42813 -107.42813 Loop time of 17.6436 on 1 procs for 1000 steps with 2000 atoms Performance: 4.897 ns/day, 4.901 hours/ns, 56.678 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.438 | 17.438 | 17.438 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063066 | 0.063066 | 0.063066 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12568 | 0.12568 | 0.12568 | 0.0 | 0.71 Other | | 0.01714 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610670 ave 610670 max 610670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610670 Ave neighs/atom = 305.335 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851024980873, Press = -1.88209309558007 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17311.708 -17311.708 -17396.996 -17396.996 330.07413 330.07413 31553.769 31553.769 -107.42813 -107.42813 80000 -17308.018 -17308.018 -17393.785 -17393.785 331.92642 331.92642 31541.287 31541.287 1702.4839 1702.4839 Loop time of 17.3669 on 1 procs for 1000 steps with 2000 atoms Performance: 4.975 ns/day, 4.824 hours/ns, 57.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.167 | 17.167 | 17.167 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058635 | 0.058635 | 0.058635 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12421 | 0.12421 | 0.12421 | 0.0 | 0.72 Other | | 0.01705 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611952 ave 611952 max 611952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611952 Ave neighs/atom = 305.976 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838616973874, Press = -1.03500031967929 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17308.018 -17308.018 -17393.785 -17393.785 331.92642 331.92642 31541.287 31541.287 1702.4839 1702.4839 81000 -17312.179 -17312.179 -17396.466 -17396.466 326.1994 326.1994 31552.982 31552.982 50.474381 50.474381 Loop time of 17.6493 on 1 procs for 1000 steps with 2000 atoms Performance: 4.895 ns/day, 4.903 hours/ns, 56.659 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.446 | 17.446 | 17.446 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059921 | 0.059921 | 0.059921 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12629 | 0.12629 | 0.12629 | 0.0 | 0.72 Other | | 0.01731 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612384 ave 612384 max 612384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612384 Ave neighs/atom = 306.192 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.835108024148, Press = -0.755164609414732 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17312.179 -17312.179 -17396.466 -17396.466 326.1994 326.1994 31552.982 31552.982 50.474381 50.474381 82000 -17307.778 -17307.778 -17394.047 -17394.047 333.86971 333.86971 31553.689 31553.689 371.28303 371.28303 Loop time of 17.139 on 1 procs for 1000 steps with 2000 atoms Performance: 5.041 ns/day, 4.761 hours/ns, 58.346 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.942 | 16.942 | 16.942 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058331 | 0.058331 | 0.058331 | 0.0 | 0.34 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.12196 | 0.12196 | 0.12196 | 0.0 | 0.71 Other | | 0.01653 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612276 ave 612276 max 612276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612276 Ave neighs/atom = 306.138 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.816167252839, Press = -0.875489560210677 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17307.778 -17307.778 -17394.047 -17394.047 333.86971 333.86971 31553.689 31553.689 371.28303 371.28303 83000 -17307.112 -17307.112 -17393.676 -17393.676 335.01297 335.01297 31555.847 31555.847 197.01022 197.01022 Loop time of 17.0763 on 1 procs for 1000 steps with 2000 atoms Performance: 5.060 ns/day, 4.743 hours/ns, 58.561 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.879 | 16.879 | 16.879 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057707 | 0.057707 | 0.057707 | 0.0 | 0.34 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12263 | 0.12263 | 0.12263 | 0.0 | 0.72 Other | | 0.01676 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612194 ave 612194 max 612194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612194 Ave neighs/atom = 306.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.789816411616, Press = -0.49094954153391 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17307.112 -17307.112 -17393.676 -17393.676 335.01297 335.01297 31555.847 31555.847 197.01022 197.01022 84000 -17307.384 -17307.384 -17394.83 -17394.83 338.42405 338.42405 31583.151 31583.151 -2799.96 -2799.96 Loop time of 17.3972 on 1 procs for 1000 steps with 2000 atoms Performance: 4.966 ns/day, 4.833 hours/ns, 57.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.196 | 17.196 | 17.196 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058941 | 0.058941 | 0.058941 | 0.0 | 0.34 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.72 Other | | 0.01681 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611918 ave 611918 max 611918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611918 Ave neighs/atom = 305.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.828671920109, Press = -1.26155207494312 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17307.384 -17307.384 -17394.83 -17394.83 338.42405 338.42405 31583.151 31583.151 -2799.96 -2799.96 85000 -17305.891 -17305.891 -17392.659 -17392.659 335.80196 335.80196 31537.268 31537.268 2183.2455 2183.2455 Loop time of 16.904 on 1 procs for 1000 steps with 2000 atoms Performance: 5.111 ns/day, 4.696 hours/ns, 59.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.708 | 16.708 | 16.708 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057872 | 0.057872 | 0.057872 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1215 | 0.1215 | 0.1215 | 0.0 | 0.72 Other | | 0.01644 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611260 ave 611260 max 611260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611260 Ave neighs/atom = 305.63 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847631067306, Press = -1.49437779548483 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17305.891 -17305.891 -17392.659 -17392.659 335.80196 335.80196 31537.268 31537.268 2183.2455 2183.2455 86000 -17308.815 -17308.815 -17393.927 -17393.927 329.39367 329.39367 31534.586 31534.586 2253.0118 2253.0118 Loop time of 17.1252 on 1 procs for 1000 steps with 2000 atoms Performance: 5.045 ns/day, 4.757 hours/ns, 58.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.928 | 16.928 | 16.928 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058104 | 0.058104 | 0.058104 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12261 | 0.12261 | 0.12261 | 0.0 | 0.72 Other | | 0.01658 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612180 ave 612180 max 612180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612180 Ave neighs/atom = 306.09 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867945686849, Press = -0.334557168227302 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17308.815 -17308.815 -17393.927 -17393.927 329.39367 329.39367 31534.586 31534.586 2253.0118 2253.0118 87000 -17306.516 -17306.516 -17394.122 -17394.122 339.04388 339.04388 31581.509 31581.509 -2640.0143 -2640.0143 Loop time of 17.3782 on 1 procs for 1000 steps with 2000 atoms Performance: 4.972 ns/day, 4.827 hours/ns, 57.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.178 | 17.178 | 17.178 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058812 | 0.058812 | 0.058812 | 0.0 | 0.34 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12449 | 0.12449 | 0.12449 | 0.0 | 0.72 Other | | 0.01723 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612464 ave 612464 max 612464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612464 Ave neighs/atom = 306.232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.879536056581, Press = -0.694385354738365 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17306.516 -17306.516 -17394.122 -17394.122 339.04388 339.04388 31581.509 31581.509 -2640.0143 -2640.0143 88000 -17308.654 -17308.654 -17394.838 -17394.838 333.54451 333.54451 31565.563 31565.563 -1012.0638 -1012.0638 Loop time of 17.2394 on 1 procs for 1000 steps with 2000 atoms Performance: 5.012 ns/day, 4.789 hours/ns, 58.007 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.04 | 17.04 | 17.04 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058544 | 0.058544 | 0.058544 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12433 | 0.12433 | 0.12433 | 0.0 | 0.72 Other | | 0.01682 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610608 ave 610608 max 610608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610608 Ave neighs/atom = 305.304 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927006764063, Press = -1.37892975607798 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17308.654 -17308.654 -17394.838 -17394.838 333.54451 333.54451 31565.563 31565.563 -1012.0638 -1012.0638 89000 -17302.925 -17302.925 -17390.44 -17390.44 338.69228 338.69228 31551.176 31551.176 975.21895 975.21895 Loop time of 17.5425 on 1 procs for 1000 steps with 2000 atoms Performance: 4.925 ns/day, 4.873 hours/ns, 57.005 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.341 | 17.341 | 17.341 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059392 | 0.059392 | 0.059392 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12542 | 0.12542 | 0.12542 | 0.0 | 0.71 Other | | 0.0171 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611426 ave 611426 max 611426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611426 Ave neighs/atom = 305.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.941532385216, Press = -0.929065436532816 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17302.925 -17302.925 -17390.44 -17390.44 338.69228 338.69228 31551.176 31551.176 975.21895 975.21895 90000 -17308.673 -17308.673 -17394.875 -17394.875 333.61009 333.61009 31561.625 31561.625 -632.70645 -632.70645 Loop time of 17.1365 on 1 procs for 1000 steps with 2000 atoms Performance: 5.042 ns/day, 4.760 hours/ns, 58.355 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.938 | 16.938 | 16.938 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058278 | 0.058278 | 0.058278 | 0.0 | 0.34 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 0.72 Other | | 0.01658 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611870 ave 611870 max 611870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611870 Ave neighs/atom = 305.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.976741201459, Press = -0.595332210599448 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17308.673 -17308.673 -17394.875 -17394.875 333.61009 333.61009 31561.625 31561.625 -632.70645 -632.70645 91000 -17303.577 -17303.577 -17391.91 -17391.91 341.85905 341.85905 31582.664 31582.664 -2364.0861 -2364.0861 Loop time of 17.2559 on 1 procs for 1000 steps with 2000 atoms Performance: 5.007 ns/day, 4.793 hours/ns, 57.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.057 | 17.057 | 17.057 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058224 | 0.058224 | 0.058224 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12352 | 0.12352 | 0.12352 | 0.0 | 0.72 Other | | 0.01697 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611964 ave 611964 max 611964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611964 Ave neighs/atom = 305.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.995436122491, Press = -1.00329782564803 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17303.577 -17303.577 -17391.91 -17391.91 341.85905 341.85905 31582.664 31582.664 -2364.0861 -2364.0861 92000 -17309.891 -17309.891 -17396.4 -17396.4 334.79837 334.79837 31556.063 31556.063 -172.79195 -172.79195 Loop time of 16.8238 on 1 procs for 1000 steps with 2000 atoms Performance: 5.136 ns/day, 4.673 hours/ns, 59.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.629 | 16.629 | 16.629 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057718 | 0.057718 | 0.057718 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12086 | 0.12086 | 0.12086 | 0.0 | 0.72 Other | | 0.01638 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610366 ave 610366 max 610366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610366 Ave neighs/atom = 305.183 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.022761895653, Press = -1.98299894960318 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17309.891 -17309.891 -17396.4 -17396.4 334.79837 334.79837 31556.063 31556.063 -172.79195 -172.79195 93000 -17309.968 -17309.968 -17396.209 -17396.209 333.76137 333.76137 31512.843 31512.843 4261.1876 4261.1876 Loop time of 16.9507 on 1 procs for 1000 steps with 2000 atoms Performance: 5.097 ns/day, 4.709 hours/ns, 58.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.754 | 16.754 | 16.754 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057739 | 0.057739 | 0.057739 | 0.0 | 0.34 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.12187 | 0.12187 | 0.12187 | 0.0 | 0.72 Other | | 0.01667 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612434 ave 612434 max 612434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612434 Ave neighs/atom = 306.217 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.047009361473, Press = -0.691127508698326 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17309.968 -17309.968 -17396.209 -17396.209 333.76137 333.76137 31512.843 31512.843 4261.1876 4261.1876 94000 -17305.564 -17305.564 -17392.029 -17392.029 334.62946 334.62946 31558.072 31558.072 229.22794 229.22794 Loop time of 17.5219 on 1 procs for 1000 steps with 2000 atoms Performance: 4.931 ns/day, 4.867 hours/ns, 57.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.319 | 17.319 | 17.319 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059513 | 0.059513 | 0.059513 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.72 Other | | 0.01714 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613670 ave 613670 max 613670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613670 Ave neighs/atom = 306.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.059258419139, Press = -0.348674504243557 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17305.564 -17305.564 -17392.029 -17392.029 334.62946 334.62946 31558.072 31558.072 229.22794 229.22794 95000 -17308.575 -17308.575 -17396.636 -17396.636 340.80467 340.80467 31574.722 31574.722 -2236.6331 -2236.6331 Loop time of 17.239 on 1 procs for 1000 steps with 2000 atoms Performance: 5.012 ns/day, 4.789 hours/ns, 58.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.04 | 17.04 | 17.04 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05868 | 0.05868 | 0.05868 | 0.0 | 0.34 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.12329 | 0.12329 | 0.12329 | 0.0 | 0.72 Other | | 0.01669 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 612376 ave 612376 max 612376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 612376 Ave neighs/atom = 306.188 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.051448514497, Press = -0.733414107929131 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17308.575 -17308.575 -17396.636 -17396.636 340.80467 340.80467 31574.722 31574.722 -2236.6331 -2236.6331 96000 -17308.516 -17308.516 -17394.4 -17394.4 332.37957 332.37957 31565.762 31565.762 -873.56057 -873.56057 Loop time of 17.3895 on 1 procs for 1000 steps with 2000 atoms Performance: 4.969 ns/day, 4.830 hours/ns, 57.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.189 | 17.189 | 17.189 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058735 | 0.058735 | 0.058735 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12443 | 0.12443 | 0.12443 | 0.0 | 0.72 Other | | 0.01697 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610892 ave 610892 max 610892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610892 Ave neighs/atom = 305.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.054713301887, Press = -1.30860747325641 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17308.516 -17308.516 -17394.4 -17394.4 332.37957 332.37957 31565.762 31565.762 -873.56057 -873.56057 97000 -17309.316 -17309.316 -17396.27 -17396.27 336.52019 336.52019 31522.96 31522.96 3197.2957 3197.2957 Loop time of 17.2313 on 1 procs for 1000 steps with 2000 atoms Performance: 5.014 ns/day, 4.786 hours/ns, 58.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.033 | 17.033 | 17.033 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058404 | 0.058404 | 0.058404 | 0.0 | 0.34 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.72 Other | | 0.01667 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 611998 ave 611998 max 611998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 611998 Ave neighs/atom = 305.999 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.027756419964, Press = -0.900401216951097 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17309.316 -17309.316 -17396.27 -17396.27 336.52019 336.52019 31522.96 31522.96 3197.2957 3197.2957 98000 -17311.359 -17311.359 -17396.347 -17396.347 328.91226 328.91226 31542.339 31542.339 1258.2806 1258.2806 Loop time of 16.9786 on 1 procs for 1000 steps with 2000 atoms Performance: 5.089 ns/day, 4.716 hours/ns, 58.898 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.78 | 16.78 | 16.78 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058182 | 0.058182 | 0.058182 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12326 | 0.12326 | 0.12326 | 0.0 | 0.73 Other | | 0.01663 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 613400 ave 613400 max 613400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 613400 Ave neighs/atom = 306.7 Neighbor list builds = 0 Dangerous builds = 0 31556.2953271213 LAMMPS calculation completed