LAMMPS (24 Dec 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 = 2.8675702 2.8675702 2.8675702 Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.675702 28.675702 28.675702) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000 seconds Initial system volume: 23579.9110015415 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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8489.4197 -8489.4197 -8559.9992 -8559.9992 273.15 273.15 23579.911 23579.911 3197.1008 3197.1008 1000 -8420.3229 -8420.3229 -8490.8669 -8490.8669 273.01273 273.01273 23768.843 23768.843 -2.4176827 -2.4176827 Loop time of 103.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.812 hours/ns, 9.641 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.55 | 103.55 | 103.55 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026068 | 0.026068 | 0.026068 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12265 | 0.12265 | 0.12265 | 0.0 | 0.12 Other | | 0.02155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8420.3229 -8420.3229 -8490.8669 -8490.8669 273.01273 273.01273 23768.843 23768.843 -2.4176827 -2.4176827 2000 -8417.7377 -8417.7377 -8487.1191 -8487.1191 268.51299 268.51299 23804.83 23804.83 -2211.0087 -2211.0087 Loop time of 138.236 on 1 procs for 1000 steps with 2000 atoms Performance: 0.625 ns/day, 38.399 hours/ns, 7.234 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.95 | 137.95 | 137.95 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078606 | 0.078606 | 0.078606 | 0.0 | 0.06 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.14653 | 0.14653 | 0.14653 | 0.0 | 0.11 Other | | 0.0647 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239542.0 ave 239542 max 239542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239542 Ave neighs/atom = 119.77100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8417.7377 -8417.7377 -8487.1191 -8487.1191 268.51299 268.51299 23804.83 23804.83 -2211.0087 -2211.0087 3000 -8420.559 -8420.559 -8489.7778 -8489.7778 267.88394 267.88394 23771.976 23771.976 -116.12047 -116.12047 Loop time of 142.534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.593 hours/ns, 7.016 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.35 | 142.35 | 142.35 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045993 | 0.045993 | 0.045993 | 0.0 | 0.03 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.12526 | 0.12526 | 0.12526 | 0.0 | 0.09 Other | | 0.01275 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239132.0 ave 239132 max 239132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239132 Ave neighs/atom = 119.56600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8420.559 -8420.559 -8489.7778 -8489.7778 267.88394 267.88394 23771.976 23771.976 -116.12047 -116.12047 4000 -8417.5363 -8417.5363 -8486.6817 -8486.6817 267.59981 267.59981 23754.631 23754.631 1400.0427 1400.0427 Loop time of 137.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.627 ns/day, 38.294 hours/ns, 7.254 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.65 | 137.65 | 137.65 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025937 | 0.025937 | 0.025937 | 0.0 | 0.02 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.16992 | 0.16992 | 0.16992 | 0.0 | 0.12 Other | | 0.01145 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239304.0 ave 239304 max 239304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239304 Ave neighs/atom = 119.65200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8417.5363 -8417.5363 -8486.6817 -8486.6817 267.59981 267.59981 23754.631 23754.631 1400.0427 1400.0427 5000 -8421.0319 -8421.0319 -8490.3003 -8490.3003 268.07608 268.07608 23781.013 23781.013 -858.80684 -858.80684 Loop time of 141.114 on 1 procs for 1000 steps with 2000 atoms Performance: 0.612 ns/day, 39.198 hours/ns, 7.086 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 | 140.87 | 140.87 | 140.87 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025911 | 0.025911 | 0.025911 | 0.0 | 0.02 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.1714 | 0.1714 | 0.1714 | 0.0 | 0.12 Other | | 0.0515 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239996.0 ave 239996 max 239996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239996 Ave neighs/atom = 119.99800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 268.883797634216, Press = 733.828350569068 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8421.0319 -8421.0319 -8490.3003 -8490.3003 268.07608 268.07608 23781.013 23781.013 -858.80684 -858.80684 6000 -8420.4884 -8420.4884 -8488.7542 -8488.7542 264.19566 264.19566 23774.294 23774.294 -284.16721 -284.16721 Loop time of 136.884 on 1 procs for 1000 steps with 2000 atoms Performance: 0.631 ns/day, 38.023 hours/ns, 7.305 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 | 136.7 | 136.7 | 136.7 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 0.02 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 0.11 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239086.0 ave 239086 max 239086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239086 Ave neighs/atom = 119.54300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.048134215198, Press = 12.9752511936609 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8420.4884 -8420.4884 -8488.7542 -8488.7542 264.19566 264.19566 23774.294 23774.294 -284.16721 -284.16721 7000 -8418.8951 -8418.8951 -8489.5317 -8489.5317 273.37091 273.37091 23753.008 23753.008 1222.4143 1222.4143 Loop time of 137.056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.630 ns/day, 38.071 hours/ns, 7.296 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.84 | 136.84 | 136.84 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066026 | 0.066026 | 0.066026 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12989 | 0.12989 | 0.12989 | 0.0 | 0.09 Other | | 0.0184 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239500.0 ave 239500 max 239500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239500 Ave neighs/atom = 119.75000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.838459586666, Press = 12.590678399158 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8418.8951 -8418.8951 -8489.5317 -8489.5317 273.37091 273.37091 23753.008 23753.008 1222.4143 1222.4143 8000 -8422.431 -8422.431 -8492.3861 -8492.3861 270.73351 270.73351 23753.936 23753.936 751.53333 751.53333 Loop time of 141.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.613 ns/day, 39.170 hours/ns, 7.092 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 | 140.72 | 140.72 | 140.72 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065962 | 0.065962 | 0.065962 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.21968 | 0.21968 | 0.21968 | 0.0 | 0.16 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239684.0 ave 239684 max 239684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239684 Ave neighs/atom = 119.84200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.328515778035, Press = 28.5479173814558 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8422.431 -8422.431 -8492.3861 -8492.3861 270.73351 270.73351 23753.936 23753.936 751.53333 751.53333 9000 -8413.0801 -8413.0801 -8486.8062 -8486.8062 285.32744 285.32744 23827.768 23827.768 -3362.7126 -3362.7126 Loop time of 134.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.272 hours/ns, 7.453 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.95 | 133.95 | 133.95 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061426 | 0.061426 | 0.061426 | 0.0 | 0.05 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.15713 | 0.15713 | 0.15713 | 0.0 | 0.12 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239512.0 ave 239512 max 239512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239512 Ave neighs/atom = 119.75600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.61158433903, Press = 11.0470869290927 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8413.0801 -8413.0801 -8486.8062 -8486.8062 285.32744 285.32744 23827.768 23827.768 -3362.7126 -3362.7126 10000 -8419.289 -8419.289 -8490.2685 -8490.2685 274.69819 274.69819 23775.848 23775.848 -395.20558 -395.20558 Loop time of 135.727 on 1 procs for 1000 steps with 2000 atoms Performance: 0.637 ns/day, 37.702 hours/ns, 7.368 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.55 | 135.55 | 135.55 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045842 | 0.045842 | 0.045842 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12153 | 0.12153 | 0.12153 | 0.0 | 0.09 Other | | 0.01166 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238698.0 ave 238698 max 238698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238698 Ave neighs/atom = 119.34900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.990464239736, Press = -10.2083645516061 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8419.289 -8419.289 -8490.2685 -8490.2685 274.69819 274.69819 23775.848 23775.848 -395.20558 -395.20558 11000 -8418.9355 -8418.9355 -8490.0254 -8490.0254 275.12502 275.12502 23750.113 23750.113 1462.9109 1462.9109 Loop time of 130.315 on 1 procs for 1000 steps with 2000 atoms Performance: 0.663 ns/day, 36.199 hours/ns, 7.674 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.08 | 130.08 | 130.08 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045656 | 0.045656 | 0.045656 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.17562 | 0.17562 | 0.17562 | 0.0 | 0.13 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239378.0 ave 239378 max 239378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239378 Ave neighs/atom = 119.68900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.078137476485, Press = 9.80196094414649 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8418.9355 -8418.9355 -8490.0254 -8490.0254 275.12502 275.12502 23750.113 23750.113 1462.9109 1462.9109 12000 -8420.2393 -8420.2393 -8489.2697 -8489.2697 267.15512 267.15512 23779.406 23779.406 -576.30678 -576.30678 Loop time of 133.975 on 1 procs for 1000 steps with 2000 atoms Performance: 0.645 ns/day, 37.215 hours/ns, 7.464 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.72 | 133.72 | 133.72 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04592 | 0.04592 | 0.04592 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.174 | 0.174 | 0.174 | 0.0 | 0.13 Other | | 0.03128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239900.0 ave 239900 max 239900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239900 Ave neighs/atom = 119.95000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.862216371615, Press = 10.8928040965234 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8420.2393 -8420.2393 -8489.2697 -8489.2697 267.15512 267.15512 23779.406 23779.406 -576.30678 -576.30678 13000 -8421.9553 -8421.9553 -8490.9346 -8490.9346 266.95669 266.95669 23784.381 23784.381 -1087.8824 -1087.8824 Loop time of 129.192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.669 ns/day, 35.887 hours/ns, 7.740 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.96 | 128.96 | 128.96 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035823 | 0.035823 | 0.035823 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.18014 | 0.18014 | 0.18014 | 0.0 | 0.14 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239166.0 ave 239166 max 239166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239166 Ave neighs/atom = 119.58300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.7606280128, Press = 1.62671022335654 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8421.9553 -8421.9553 -8490.9346 -8490.9346 266.95669 266.95669 23784.381 23784.381 -1087.8824 -1087.8824 14000 -8419.4773 -8419.4773 -8489.3274 -8489.3274 270.32736 270.32736 23739.935 23739.935 2252.6366 2252.6366 Loop time of 127.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.680 ns/day, 35.279 hours/ns, 7.874 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.78 | 126.78 | 126.78 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045698 | 0.045698 | 0.045698 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16889 | 0.16889 | 0.16889 | 0.0 | 0.13 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239096.0 ave 239096 max 239096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239096 Ave neighs/atom = 119.54800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.510960753076, Press = 3.06567281545965 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8419.4773 -8419.4773 -8489.3274 -8489.3274 270.32736 270.32736 23739.935 23739.935 2252.6366 2252.6366 15000 -8421.2638 -8421.2638 -8491.2735 -8491.2735 270.94485 270.94485 23750.676 23750.676 1266.5286 1266.5286 Loop time of 125.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.690 ns/day, 34.762 hours/ns, 7.991 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.86 | 124.86 | 124.86 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026082 | 0.026082 | 0.026082 | 0.0 | 0.02 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.24888 | 0.24888 | 0.24888 | 0.0 | 0.20 Other | | 0.0114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240092.0 ave 240092 max 240092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240092 Ave neighs/atom = 120.04600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.58375209887, Press = 16.1692740693182 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8421.2638 -8421.2638 -8491.2735 -8491.2735 270.94485 270.94485 23750.676 23750.676 1266.5286 1266.5286 16000 -8420.0924 -8420.0924 -8491.0396 -8491.0396 274.57326 274.57326 23830.623 23830.623 -4317.3433 -4317.3433 Loop time of 126.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.681 ns/day, 35.251 hours/ns, 7.880 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.66 | 126.66 | 126.66 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048678 | 0.048678 | 0.048678 | 0.0 | 0.04 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.18524 | 0.18524 | 0.18524 | 0.0 | 0.15 Other | | 0.01155 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239546.0 ave 239546 max 239546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239546 Ave neighs/atom = 119.77300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.626509842896, Press = 5.47592406574954 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8420.0924 -8420.0924 -8491.0396 -8491.0396 274.57326 274.57326 23830.623 23830.623 -4317.3433 -4317.3433 17000 -8419.0292 -8419.0292 -8489.9357 -8489.9357 274.41529 274.41529 23774.237 23774.237 -168.25019 -168.25019 Loop time of 114.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.775 hours/ns, 8.742 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.15 | 114.15 | 114.15 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046057 | 0.046057 | 0.046057 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16873 | 0.16873 | 0.16873 | 0.0 | 0.15 Other | | 0.03125 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238370.0 ave 238370 max 238370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238370 Ave neighs/atom = 119.18500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.727532654928, Press = 0.118058545505748 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8419.0292 -8419.0292 -8489.9357 -8489.9357 274.41529 274.41529 23774.237 23774.237 -168.25019 -168.25019 18000 -8418.2716 -8418.2716 -8489.8362 -8489.8362 276.96261 276.96261 23747.67 23747.67 1676.0534 1676.0534 Loop time of 113.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.420 hours/ns, 8.841 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.88 | 112.88 | 112.88 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027831 | 0.027831 | 0.027831 | 0.0 | 0.02 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.16901 | 0.16901 | 0.16901 | 0.0 | 0.15 Other | | 0.03137 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239368.0 ave 239368 max 239368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239368 Ave neighs/atom = 119.68400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.600904113685, Press = 4.96249758654554 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8418.2716 -8418.2716 -8489.8362 -8489.8362 276.96261 276.96261 23747.67 23747.67 1676.0534 1676.0534 19000 -8419.0396 -8419.0396 -8488.5401 -8488.5401 268.97417 268.97417 23776.971 23776.971 -220.93501 -220.93501 Loop time of 109.04 on 1 procs for 1000 steps with 2000 atoms Performance: 0.792 ns/day, 30.289 hours/ns, 9.171 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.83 | 108.83 | 108.83 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045703 | 0.045703 | 0.045703 | 0.0 | 0.04 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.14 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239878.0 ave 239878 max 239878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239878 Ave neighs/atom = 119.93900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.575214855856, Press = 6.75760378773293 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8419.0396 -8419.0396 -8488.5401 -8488.5401 268.97417 268.97417 23776.971 23776.971 -220.93501 -220.93501 20000 -8418.8571 -8418.8571 -8488.8293 -8488.8293 270.79962 270.79962 23819.916 23819.916 -3240.6185 -3240.6185 Loop time of 115.737 on 1 procs for 1000 steps with 2000 atoms Performance: 0.747 ns/day, 32.149 hours/ns, 8.640 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 | 115.55 | 115.55 | 115.55 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065901 | 0.065901 | 0.065901 | 0.0 | 0.06 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.09 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239370.0 ave 239370 max 239370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239370 Ave neighs/atom = 119.68500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.448834350725, Press = 1.56554997439911 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8418.8571 -8418.8571 -8488.8293 -8488.8293 270.79962 270.79962 23819.916 23819.916 -3240.6185 -3240.6185 21000 -8419.8246 -8419.8246 -8491.3309 -8491.3309 276.73687 276.73687 23746.302 23746.302 1609.191 1609.191 Loop time of 113.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.494 hours/ns, 8.820 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.23 | 113.23 | 113.23 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 0.02 Output | 5.94e-05 | 5.94e-05 | 5.94e-05 | 0.0 | 0.00 Modify | 0.11008 | 0.11008 | 0.11008 | 0.0 | 0.10 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238552.0 ave 238552 max 238552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238552 Ave neighs/atom = 119.27600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.476110019885, Press = -2.5298645153044 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8419.8246 -8419.8246 -8491.3309 -8491.3309 276.73687 276.73687 23746.302 23746.302 1609.191 1609.191 22000 -8417.479 -8417.479 -8489.8523 -8489.8523 280.09231 280.09231 23753.128 23753.128 1408.3719 1408.3719 Loop time of 107.771 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.936 hours/ns, 9.279 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.51 | 107.51 | 107.51 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077922 | 0.077922 | 0.077922 | 0.0 | 0.07 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.17449 | 0.17449 | 0.17449 | 0.0 | 0.16 Other | | 0.01113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239528.0 ave 239528 max 239528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239528 Ave neighs/atom = 119.76400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.685670022456, Press = 4.4158913249399 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8417.479 -8417.479 -8489.8523 -8489.8523 280.09231 280.09231 23753.128 23753.128 1408.3719 1408.3719 23000 -8418.6782 -8418.6782 -8488.3323 -8488.3323 269.56841 269.56841 23780.628 23780.628 -475.89271 -475.89271 Loop time of 113.041 on 1 procs for 1000 steps with 2000 atoms Performance: 0.764 ns/day, 31.400 hours/ns, 8.846 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.88 | 112.88 | 112.88 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025513 | 0.025513 | 0.025513 | 0.0 | 0.02 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.1194 | 0.1194 | 0.1194 | 0.0 | 0.11 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239546.0 ave 239546 max 239546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239546 Ave neighs/atom = 119.77300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779949698022, Press = 4.93026836860139 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8418.6782 -8418.6782 -8488.3323 -8488.3323 269.56841 269.56841 23780.628 23780.628 -475.89271 -475.89271 24000 -8420.4602 -8420.4602 -8489.9548 -8489.9548 268.95112 268.95112 23788.531 23788.531 -1290.2327 -1290.2327 Loop time of 113.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.761 ns/day, 31.522 hours/ns, 8.812 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.31 | 113.31 | 113.31 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025463 | 0.025463 | 0.025463 | 0.0 | 0.02 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.12 Other | | 0.01117 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239340.0 ave 239340 max 239340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239340 Ave neighs/atom = 119.67000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913569711775, Press = 2.13491626575043 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8420.4602 -8420.4602 -8489.9548 -8489.9548 268.95112 268.95112 23788.531 23788.531 -1290.2327 -1290.2327 25000 -8417.6511 -8417.6511 -8487.8145 -8487.8145 271.53982 271.53982 23755.41 23755.41 1374.6627 1374.6627 Loop time of 106.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.528 hours/ns, 9.407 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.14 | 106.14 | 106.14 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025569 | 0.025569 | 0.025569 | 0.0 | 0.02 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.12 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238992.0 ave 238992 max 238992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238992 Ave neighs/atom = 119.49600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.943420914515, Press = -0.208841474484174 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8417.6511 -8417.6511 -8487.8145 -8487.8145 271.53982 271.53982 23755.41 23755.41 1374.6627 1374.6627 26000 -8419.5129 -8419.5129 -8488.7419 -8488.7419 267.92352 267.92352 23719.725 23719.725 3738.4593 3738.4593 Loop time of 104.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.953 hours/ns, 9.594 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.07 | 104.07 | 104.07 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02538 | 0.02538 | 0.02538 | 0.0 | 0.02 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.12628 | 0.12628 | 0.12628 | 0.0 | 0.12 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239892.0 ave 239892 max 239892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239892 Ave neighs/atom = 119.94600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.017398180158, Press = 6.3563187116336 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8419.5129 -8419.5129 -8488.7419 -8488.7419 267.92352 267.92352 23719.725 23719.725 3738.4593 3738.4593 27000 -8422.6146 -8422.6146 -8490.1449 -8490.1449 261.34911 261.34911 23783.228 23783.228 -952.88295 -952.88295 Loop time of 107.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.806 ns/day, 29.761 hours/ns, 9.334 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.9 | 106.9 | 106.9 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045825 | 0.045825 | 0.045825 | 0.0 | 0.04 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.14863 | 0.14863 | 0.14863 | 0.0 | 0.14 Other | | 0.04125 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240318.0 ave 240318 max 240318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240318 Ave neighs/atom = 120.15900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.040963410292, Press = 4.32271796573989 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8422.6146 -8422.6146 -8490.1449 -8490.1449 261.34911 261.34911 23783.228 23783.228 -952.88295 -952.88295 28000 -8418.4207 -8418.4207 -8489.6769 -8489.6769 275.76885 275.76885 23788.733 23788.733 -1132.4212 -1132.4212 Loop time of 107.464 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.851 hours/ns, 9.305 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.28 | 107.28 | 107.28 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03822 | 0.03822 | 0.03822 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.13 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239010.0 ave 239010 max 239010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239010 Ave neighs/atom = 119.50500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.932551739654, Press = 1.39650610980856 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8418.4207 -8418.4207 -8489.6769 -8489.6769 275.76885 275.76885 23788.733 23788.733 -1132.4212 -1132.4212 29000 -8420.8377 -8420.8377 -8489.4142 -8489.4142 265.39813 265.39813 23750.553 23750.553 1436.1501 1436.1501 Loop time of 105.949 on 1 procs for 1000 steps with 2000 atoms Performance: 0.815 ns/day, 29.430 hours/ns, 9.439 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.79 | 105.79 | 105.79 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045519 | 0.045519 | 0.045519 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.10221 | 0.10221 | 0.10221 | 0.0 | 0.10 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239080.0 ave 239080 max 239080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239080 Ave neighs/atom = 119.54000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.936207684638, Press = 1.55250940865466 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8420.8377 -8420.8377 -8489.4142 -8489.4142 265.39813 265.39813 23750.553 23750.553 1436.1501 1436.1501 30000 -8417.6429 -8417.6429 -8488.6625 -8488.6625 274.85331 274.85331 23759.464 23759.464 1038.362 1038.362 Loop time of 111.987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.772 ns/day, 31.108 hours/ns, 8.930 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.73 | 111.73 | 111.73 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065992 | 0.065992 | 0.065992 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15538 | 0.15538 | 0.15538 | 0.0 | 0.14 Other | | 0.0313 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239862.0 ave 239862 max 239862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239862 Ave neighs/atom = 119.93100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.953361827051, Press = 4.70292061608231 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8417.6429 -8417.6429 -8488.6625 -8488.6625 274.85331 274.85331 23759.464 23759.464 1038.362 1038.362 31000 -8418.1634 -8418.1634 -8488.4792 -8488.4792 272.1294 272.1294 23829.214 23829.214 -3739.8409 -3739.8409 Loop time of 109.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.791 ns/day, 30.325 hours/ns, 9.160 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.02 | 109.02 | 109.02 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025889 | 0.025889 | 0.025889 | 0.0 | 0.02 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090061 | 0.090061 | 0.090061 | 0.0 | 0.08 Other | | 0.03121 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239590.0 ave 239590 max 239590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239590 Ave neighs/atom = 119.79500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.904411470938, Press = 2.58179014815866 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8418.1634 -8418.1634 -8488.4792 -8488.4792 272.1294 272.1294 23829.214 23829.214 -3739.8409 -3739.8409 32000 -8421.9357 -8421.9357 -8488.9579 -8488.9579 259.38271 259.38271 23769.143 23769.143 146.31223 146.31223 Loop time of 118.584 on 1 procs for 1000 steps with 2000 atoms Performance: 0.729 ns/day, 32.940 hours/ns, 8.433 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.42 | 118.42 | 118.42 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029849 | 0.029849 | 0.029849 | 0.0 | 0.03 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.12363 | 0.12363 | 0.12363 | 0.0 | 0.10 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238240.0 ave 238240 max 238240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238240 Ave neighs/atom = 119.12000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.876388663473, Press = 0.0191660022920449 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8421.9357 -8421.9357 -8488.9579 -8488.9579 259.38271 259.38271 23769.143 23769.143 146.31223 146.31223 33000 -8418.6145 -8418.6145 -8488.7538 -8488.7538 271.44638 271.44638 23756.292 23756.292 1172.7924 1172.7924 Loop time of 106.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.600 hours/ns, 9.384 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.34 | 106.34 | 106.34 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03945 | 0.03945 | 0.03945 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.16 Other | | 0.01116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239374.0 ave 239374 max 239374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239374 Ave neighs/atom = 119.68700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.846101371179, Press = 2.14836703941765 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8418.6145 -8418.6145 -8488.7538 -8488.7538 271.44638 271.44638 23756.292 23756.292 1172.7924 1172.7924 34000 -8417.4915 -8417.4915 -8486.4253 -8486.4253 266.78109 266.78109 23777.317 23777.317 -6.1688979 -6.1688979 Loop time of 108.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.793 ns/day, 30.249 hours/ns, 9.183 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.69 | 108.69 | 108.69 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066068 | 0.066068 | 0.066068 | 0.0 | 0.06 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12907 | 0.12907 | 0.12907 | 0.0 | 0.12 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239672.0 ave 239672 max 239672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239672 Ave neighs/atom = 119.83600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.798875166706, Press = 3.17546919637015 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8417.4915 -8417.4915 -8486.4253 -8486.4253 266.78109 266.78109 23777.317 23777.317 -6.1688979 -6.1688979 35000 -8421.989 -8421.989 -8489.9983 -8489.9983 263.20299 263.20299 23794.687 23794.687 -1729.4639 -1729.4639 Loop time of 110.743 on 1 procs for 1000 steps with 2000 atoms Performance: 0.780 ns/day, 30.762 hours/ns, 9.030 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.54 | 110.54 | 110.54 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045641 | 0.045641 | 0.045641 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.14882 | 0.14882 | 0.14882 | 0.0 | 0.13 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239438.0 ave 239438 max 239438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239438 Ave neighs/atom = 119.71900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.78940017922, Press = 1.74494737581999 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8421.989 -8421.989 -8489.9983 -8489.9983 263.20299 263.20299 23794.687 23794.687 -1729.4639 -1729.4639 36000 -8417.7861 -8417.7861 -8490.0639 -8490.0639 279.7227 279.7227 23758.384 23758.384 1012.3357 1012.3357 Loop time of 109.776 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.493 hours/ns, 9.109 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.53 | 109.53 | 109.53 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025719 | 0.025719 | 0.025719 | 0.0 | 0.02 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.18865 | 0.18865 | 0.18865 | 0.0 | 0.17 Other | | 0.03131 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238914.0 ave 238914 max 238914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238914 Ave neighs/atom = 119.45700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.773172342522, Press = -1.37440067731956 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8417.7861 -8417.7861 -8490.0639 -8490.0639 279.7227 279.7227 23758.384 23758.384 1012.3357 1012.3357 37000 -8422.1129 -8422.1129 -8491.0255 -8491.0255 266.69859 266.69859 23720.235 23720.235 3338.7063 3338.7063 Loop time of 107.673 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.909 hours/ns, 9.287 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.44 | 107.44 | 107.44 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045622 | 0.045622 | 0.045622 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.16061 | 0.16061 | 0.16061 | 0.0 | 0.15 Other | | 0.03121 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239460.0 ave 239460 max 239460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239460 Ave neighs/atom = 119.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.769895276751, Press = 3.16027603108932 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8422.1129 -8422.1129 -8491.0255 -8491.0255 266.69859 266.69859 23720.235 23720.235 3338.7063 3338.7063 38000 -8417.2909 -8417.2909 -8488.7095 -8488.7095 276.39718 276.39718 23783.691 23783.691 -556.78512 -556.78512 Loop time of 112.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.769 ns/day, 31.202 hours/ns, 8.903 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.12 | 112.12 | 112.12 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039381 | 0.039381 | 0.039381 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13136 | 0.13136 | 0.13136 | 0.0 | 0.12 Other | | 0.03136 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240400.0 ave 240400 max 240400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240400 Ave neighs/atom = 120.20000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.709062683569, Press = 2.80989815942456 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8417.2909 -8417.2909 -8488.7095 -8488.7095 276.39718 276.39718 23783.691 23783.691 -556.78512 -556.78512 39000 -8420.9254 -8420.9254 -8489.7503 -8489.7503 266.35938 266.35938 23779.081 23779.081 -607.7185 -607.7185 Loop time of 114.834 on 1 procs for 1000 steps with 2000 atoms Performance: 0.752 ns/day, 31.898 hours/ns, 8.708 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 | 114.61 | 114.61 | 114.61 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045589 | 0.045589 | 0.045589 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.16738 | 0.16738 | 0.16738 | 0.0 | 0.15 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239112.0 ave 239112 max 239112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239112 Ave neighs/atom = 119.55600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.686706191717, Press = 1.26547768932653 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8420.9254 -8420.9254 -8489.7503 -8489.7503 266.35938 266.35938 23779.081 23779.081 -607.7185 -607.7185 40000 -8418.6885 -8418.6885 -8489.8408 -8489.8408 275.36681 275.36681 23751.28 23751.28 1399.4809 1399.4809 Loop time of 109.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.788 ns/day, 30.462 hours/ns, 9.119 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.4 | 109.4 | 109.4 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085757 | 0.085757 | 0.085757 | 0.0 | 0.08 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.15 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239214.0 ave 239214 max 239214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239214 Ave neighs/atom = 119.60700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.6944964819, Press = 1.25073735615813 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8418.6885 -8418.6885 -8489.8408 -8489.8408 275.36681 275.36681 23751.28 23751.28 1399.4809 1399.4809 41000 -8421.0867 -8421.0867 -8490.5469 -8490.5469 268.81849 268.81849 23739.884 23739.884 2021.7636 2021.7636 Loop time of 109.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.789 ns/day, 30.423 hours/ns, 9.131 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.32 | 109.32 | 109.32 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045609 | 0.045609 | 0.045609 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.14876 | 0.14876 | 0.14876 | 0.0 | 0.14 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239654.0 ave 239654 max 239654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239654 Ave neighs/atom = 119.82700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.73717901585, Press = 4.08196255102626 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8421.0867 -8421.0867 -8490.5469 -8490.5469 268.81849 268.81849 23739.884 23739.884 2021.7636 2021.7636 42000 -8417.8165 -8417.8165 -8488.4218 -8488.4218 273.2499 273.2499 23818.921 23818.921 -2991.6734 -2991.6734 Loop time of 104.512 on 1 procs for 1000 steps with 2000 atoms Performance: 0.827 ns/day, 29.031 hours/ns, 9.568 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.35 | 104.35 | 104.35 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045725 | 0.045725 | 0.045725 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.10 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240018.0 ave 240018 max 240018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240018 Ave neighs/atom = 120.00900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.716251364664, Press = 2.5505749653766 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8417.8165 -8417.8165 -8488.4218 -8488.4218 273.2499 273.2499 23818.921 23818.921 -2991.6734 -2991.6734 43000 -8422.4888 -8422.4888 -8491.8797 -8491.8797 268.5498 268.5498 23772.793 23772.793 -421.06258 -421.06258 Loop time of 104.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.826 ns/day, 29.062 hours/ns, 9.558 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.45 | 104.45 | 104.45 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045561 | 0.045561 | 0.045561 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11168 | 0.11168 | 0.11168 | 0.0 | 0.11 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238652.0 ave 238652 max 238652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238652 Ave neighs/atom = 119.32600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.662171019577, Press = 0.766301454880637 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8422.4888 -8422.4888 -8491.8797 -8491.8797 268.5498 268.5498 23772.793 23772.793 -421.06258 -421.06258 44000 -8417.1334 -8417.1334 -8489.3251 -8489.3251 279.38909 279.38909 23756.02 23756.02 1170.079 1170.079 Loop time of 101.403 on 1 procs for 1000 steps with 2000 atoms Performance: 0.852 ns/day, 28.167 hours/ns, 9.862 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.26 | 101.26 | 101.26 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 0.03 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.10849 | 0.10849 | 0.10849 | 0.0 | 0.11 Other | | 0.01111 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239044.0 ave 239044 max 239044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239044 Ave neighs/atom = 119.52200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.653059403753, Press = 1.87247079541496 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8417.1334 -8417.1334 -8489.3251 -8489.3251 279.38909 279.38909 23756.02 23756.02 1170.079 1170.079 45000 -8421.2864 -8421.2864 -8490.2875 -8490.2875 267.04157 267.04157 23771.747 23771.747 -189.41702 -189.41702 Loop time of 95.2531 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.459 hours/ns, 10.498 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 | 95.068 | 95.068 | 95.068 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045534 | 0.045534 | 0.045534 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.12812 | 0.12812 | 0.12812 | 0.0 | 0.13 Other | | 0.01112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239750.0 ave 239750 max 239750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239750 Ave neighs/atom = 119.87500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.64978804295, Press = 2.76874964095052 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8421.2864 -8421.2864 -8490.2875 -8490.2875 267.04157 267.04157 23771.747 23771.747 -189.41702 -189.41702 46000 -8417.2315 -8417.2315 -8488.0098 -8488.0098 273.91926 273.91926 23812.098 23812.098 -2533.0891 -2533.0891 Loop time of 92.8278 on 1 procs for 1000 steps with 2000 atoms Performance: 0.931 ns/day, 25.786 hours/ns, 10.773 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 | 92.641 | 92.641 | 92.641 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025325 | 0.0 | 0.00 Comm | 0.061334 | 0.061334 | 0.061334 | 0.0 | 0.06 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.12859 | 0.12859 | 0.12859 | 0.0 | 0.13 Other | | 0.01095 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238660.0 ave 238660 max 238660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238660 Ave neighs/atom = 119.33000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.917940076713, Press = -1.50145738126551 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8428.217 -8428.217 -8495.0074 -8495.0074 258.4855 258.4855 23736.472 23736.472 1474.2029 1474.2029 47000 -8430.566 -8430.566 -8495.5331 -8495.5331 251.42912 251.42912 23763.172 23763.172 -506.51678 -506.51678 Loop time of 98.7596 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.433 hours/ns, 10.126 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.595 | 98.595 | 98.595 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.1281 | 0.1281 | 0.1281 | 0.0 | 0.13 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239556.0 ave 239556 max 239556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239556 Ave neighs/atom = 119.77800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.945548855636, Press = -1.63287509257257 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8430.566 -8430.566 -8495.5331 -8495.5331 251.42912 251.42912 23763.172 23763.172 -506.51678 -506.51678 48000 -8431.7873 -8431.7873 -8496.2925 -8496.2925 249.64203 249.64203 23745.138 23745.138 633.02877 633.02877 Loop time of 98.936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.873 ns/day, 27.482 hours/ns, 10.108 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.75 | 98.75 | 98.75 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025868 | 0.025868 | 0.025868 | 0.0 | 0.03 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.14885 | 0.14885 | 0.14885 | 0.0 | 0.15 Other | | 0.01098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239138.0 ave 239138 max 239138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239138 Ave neighs/atom = 119.56900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.93594825341, Press = -1.62391475132043 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8431.7873 -8431.7873 -8496.2925 -8496.2925 249.64203 249.64203 23745.138 23745.138 633.02877 633.02877 49000 -8427.8928 -8427.8928 -8495.4086 -8495.4086 261.293 261.293 23773.982 23773.982 -1181.4389 -1181.4389 Loop time of 92.3113 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.642 hours/ns, 10.833 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.147 | 92.147 | 92.147 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025664 | 0.025664 | 0.025664 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1278 | 0.1278 | 0.1278 | 0.0 | 0.14 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239494.0 ave 239494 max 239494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239494 Ave neighs/atom = 119.74700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.90757162278, Press = -1.7528694704024 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8427.8928 -8427.8928 -8495.4086 -8495.4086 261.293 261.293 23773.982 23773.982 -1181.4389 -1181.4389 50000 -8429.3105 -8429.3105 -8495.2968 -8495.2968 255.37382 255.37382 23727.225 23727.225 2050.6964 2050.6964 Loop time of 97.0432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.956 hours/ns, 10.305 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.88 | 96.88 | 96.88 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025997 | 0.025997 | 0.025997 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12625 | 0.12625 | 0.12625 | 0.0 | 0.13 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239034.0 ave 239034 max 239034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239034 Ave neighs/atom = 119.51700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.906703507523, Press = -1.04297066366761 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8429.3105 -8429.3105 -8495.2968 -8495.2968 255.37382 255.37382 23727.225 23727.225 2050.6964 2050.6964 51000 -8431.6584 -8431.6584 -8494.9893 -8494.9893 245.09695 245.09695 23784.197 23784.197 -1937.4929 -1937.4929 Loop time of 96.7845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.885 hours/ns, 10.332 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.613 | 96.613 | 96.613 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047646 | 0.047646 | 0.047646 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.10821 | 0.10821 | 0.10821 | 0.0 | 0.11 Other | | 0.01592 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239818.0 ave 239818 max 239818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239818 Ave neighs/atom = 119.90900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.92026448638, Press = -2.06326056658165 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8431.6584 -8431.6584 -8494.9893 -8494.9893 245.09695 245.09695 23784.197 23784.197 -1937.4929 -1937.4929 52000 -8427.6144 -8427.6144 -8495.2466 -8495.2466 261.74374 261.74374 23731.585 23731.585 1886.9293 1886.9293 Loop time of 98.7473 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.430 hours/ns, 10.127 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.582 | 98.582 | 98.582 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045798 | 0.045798 | 0.045798 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.10871 | 0.10871 | 0.10871 | 0.0 | 0.11 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238778.0 ave 238778 max 238778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238778 Ave neighs/atom = 119.38900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913535882019, Press = -0.818099780955435 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8427.6144 -8427.6144 -8495.2466 -8495.2466 261.74374 261.74374 23731.585 23731.585 1886.9293 1886.9293 53000 -8429.3115 -8429.3115 -8495.6375 -8495.6375 256.68848 256.68848 23779.953 23779.953 -1616.7174 -1616.7174 Loop time of 95.1139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.421 hours/ns, 10.514 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.949 | 94.949 | 94.949 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025529 | 0.025529 | 0.025529 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12811 | 0.12811 | 0.12811 | 0.0 | 0.13 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239734.0 ave 239734 max 239734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239734 Ave neighs/atom = 119.86700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.904288029446, Press = -2.14758855192721 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8429.3115 -8429.3115 -8495.6375 -8495.6375 256.68848 256.68848 23779.953 23779.953 -1616.7174 -1616.7174 54000 -8428.8214 -8428.8214 -8494.1963 -8494.1963 253.00784 253.00784 23740.394 23740.394 1320.0969 1320.0969 Loop time of 97.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.172 hours/ns, 10.223 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.676 | 97.676 | 97.676 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025183 | 0.025183 | 0.025183 | 0.0 | 0.03 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.10854 | 0.10854 | 0.10854 | 0.0 | 0.11 Other | | 0.01076 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239044.0 ave 239044 max 239044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239044 Ave neighs/atom = 119.52200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.91424034451, Press = -0.654524305777279 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8428.8214 -8428.8214 -8494.1963 -8494.1963 253.00784 253.00784 23740.394 23740.394 1320.0969 1320.0969 55000 -8428.26 -8428.26 -8494.8464 -8494.8464 257.6962 257.6962 23770.338 23770.338 -882.79989 -882.79989 Loop time of 102.413 on 1 procs for 1000 steps with 2000 atoms Performance: 0.844 ns/day, 28.448 hours/ns, 9.764 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.21 | 102.21 | 102.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065993 | 0.065993 | 0.065993 | 0.0 | 0.06 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.12576 | 0.12576 | 0.12576 | 0.0 | 0.12 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239684.0 ave 239684 max 239684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239684 Ave neighs/atom = 119.84200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.902870034212, Press = -1.99004485276576 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8428.26 -8428.26 -8494.8464 -8494.8464 257.6962 257.6962 23770.338 23770.338 -882.79989 -882.79989 56000 -8431.616 -8431.616 -8493.6899 -8493.6899 240.23226 240.23226 23750.934 23750.934 469.79943 469.79943 Loop time of 96.2774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.897 ns/day, 26.744 hours/ns, 10.387 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.083 | 96.083 | 96.083 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045367 | 0.045367 | 0.045367 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.13797 | 0.13797 | 0.13797 | 0.0 | 0.14 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239216.0 ave 239216 max 239216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239216 Ave neighs/atom = 119.60800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932109491644, Press = -0.651305045522222 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8431.616 -8431.616 -8493.6899 -8493.6899 240.23226 240.23226 23750.934 23750.934 469.79943 469.79943 57000 -8428.7094 -8428.7094 -8493.4134 -8493.4134 250.41135 250.41135 23763.817 23763.817 -246.55502 -246.55502 Loop time of 92.8225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.931 ns/day, 25.784 hours/ns, 10.773 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.623 | 92.623 | 92.623 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045898 | 0.045898 | 0.045898 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.14247 | 0.14247 | 0.14247 | 0.0 | 0.15 Other | | 0.011 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239430.0 ave 239430 max 239430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239430 Ave neighs/atom = 119.71500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.918522085213, Press = -2.19095806112344 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8428.7094 -8428.7094 -8493.4134 -8493.4134 250.41135 250.41135 23763.817 23763.817 -246.55502 -246.55502 58000 -8431.2173 -8431.2173 -8496.2598 -8496.2598 251.72127 251.72127 23755.828 23755.828 -119.53138 -119.53138 Loop time of 95.5445 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.540 hours/ns, 10.466 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.4 | 95.4 | 95.4 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04579 | 0.04579 | 0.04579 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.087827 | 0.087827 | 0.087827 | 0.0 | 0.09 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239304.0 ave 239304 max 239304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239304 Ave neighs/atom = 119.65200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.913561594093, Press = 0.0196163928528291 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8431.2173 -8431.2173 -8496.2598 -8496.2598 251.72127 251.72127 23755.828 23755.828 -119.53138 -119.53138 59000 -8429.2932 -8429.2932 -8494.3189 -8494.3189 251.65587 251.65587 23746.532 23746.532 799.89752 799.89752 Loop time of 95.2546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.460 hours/ns, 10.498 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.08 | 95.08 | 95.08 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025557 | 0.025557 | 0.025557 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.15 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239080.0 ave 239080 max 239080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239080 Ave neighs/atom = 119.54000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.954172220883, Press = -2.96288768728825 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8429.2932 -8429.2932 -8494.3189 -8494.3189 251.65587 251.65587 23746.532 23746.532 799.89752 799.89752 60000 -8426.5556 -8426.5556 -8493.6763 -8493.6763 259.76406 259.76406 23770.699 23770.699 -689.7446 -689.7446 Loop time of 97.8134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.883 ns/day, 27.170 hours/ns, 10.224 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.629 | 97.629 | 97.629 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025362 | 0.025362 | 0.025362 | 0.0 | 0.03 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.1283 | 0.1283 | 0.1283 | 0.0 | 0.13 Other | | 0.03088 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239524.0 ave 239524 max 239524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239524 Ave neighs/atom = 119.76200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.977415143817, Press = -0.408118419331987 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8426.5556 -8426.5556 -8493.6763 -8493.6763 259.76406 259.76406 23770.699 23770.699 -689.7446 -689.7446 61000 -8429.9228 -8429.9228 -8496.2442 -8496.2442 256.67051 256.67051 23753.098 23753.098 205.92408 205.92408 Loop time of 95.8316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.620 hours/ns, 10.435 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 | 95.667 | 95.667 | 95.667 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065414 | 0.065414 | 0.065414 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088041 | 0.088041 | 0.088041 | 0.0 | 0.09 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239210.0 ave 239210 max 239210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239210 Ave neighs/atom = 119.60500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998247206508, Press = -1.76162760817924 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8429.9228 -8429.9228 -8496.2442 -8496.2442 256.67051 256.67051 23753.098 23753.098 205.92408 205.92408 62000 -8429.4044 -8429.4044 -8495.5113 -8495.5113 255.8403 255.8403 23768.56 23768.56 -847.8849 -847.8849 Loop time of 96.7525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.893 ns/day, 26.876 hours/ns, 10.336 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.546 | 96.546 | 96.546 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060436 | 0.060436 | 0.060436 | 0.0 | 0.06 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.14 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239320.0 ave 239320 max 239320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239320 Ave neighs/atom = 119.66000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.024464205166, Press = -0.87561208377962 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8429.4044 -8429.4044 -8495.5113 -8495.5113 255.8403 255.8403 23768.56 23768.56 -847.8849 -847.8849 63000 -8429.7502 -8429.7502 -8494.4994 -8494.4994 250.5863 250.5863 23736.601 23736.601 1503.2705 1503.2705 Loop time of 97.6502 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.125 hours/ns, 10.241 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 | 97.496 | 97.496 | 97.496 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035296 | 0.035296 | 0.035296 | 0.0 | 0.04 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.10846 | 0.10846 | 0.10846 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239170.0 ave 239170 max 239170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239170 Ave neighs/atom = 119.58500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.002507220525, Press = -1.84658062699637 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8429.7502 -8429.7502 -8494.4994 -8494.4994 250.5863 250.5863 23736.601 23736.601 1503.2705 1503.2705 64000 -8432.4784 -8432.4784 -8496.3607 -8496.3607 247.2314 247.2314 23799.695 23799.695 -3178.9617 -3178.9617 Loop time of 97.2367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.889 ns/day, 27.010 hours/ns, 10.284 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.07 | 97.07 | 97.07 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026142 | 0.026142 | 0.026142 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.12929 | 0.12929 | 0.12929 | 0.0 | 0.13 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239454.0 ave 239454 max 239454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2394= 0 Dangerous builds = 0 flag: Temp = 273.011326340214, Press = 2.11029656010672 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8417.5774 -8417.5774 -8487.8067 -8487.8067 271.79471 271.79471 23807.324 23807.324 -2122.0129 -2122.0129 65000 -8421.8285 -8421.8285 -8491.0122 -8491.0122 267.74813 267.74813 23781.247 23781.247 -828.27252 -828.27252 Loop time of 87.9186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.422 hours/ns, 11.374 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.709 | 87.709 | 87.709 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045424 | 0.045424 | 0.045424 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.12912 | 0.12912 | 0.12912 | 0.0 | 0.15 Other | | 0.03479 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238742.0 ave 238742 max 238742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238742 Ave neighs/atom = 119.37100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.977551708278, Press = 0.614012243202061 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8421.8285 -8421.8285 -8491.0122 -8491.0122 267.74813 267.74813 23781.247 23781.247 -828.27252 -828.27252 66000 -8419.0832 -8419.0832 -8488.9711 -8488.9711 270.47347 270.47347 23762.91 23762.91 787.29569 787.29569 Loop time of 83.8619 on 1 procs for 1000 steps with 2000 atoms Performance: 1.030 ns/day, 23.295 hours/ns, 11.924 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.716 | 83.716 | 83.716 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026135 | 0.026135 | 0.026135 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.10824 | 0.10824 | 0.10824 | 0.0 | 0.13 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238972.0 ave 238972 max 238972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238972 Ave neighs/atom = 119.48600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.957859294231, Press = 1.11812202799131 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8419.0832 -8419.0832 -8488.9711 -8488.9711 270.47347 270.47347 23762.91 23762.91 787.29569 787.29569 67000 -8419.5387 -8419.5387 -8490.3595 -8490.3595 274.08397 274.08397 23762.696 23762.696 557.90638 557.90638 Loop time of 87.6697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.986 ns/day, 24.353 hours/ns, 11.406 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.504 | 87.504 | 87.504 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025602 | 0.025602 | 0.025602 | 0.0 | 0.03 Output | 5.67e-05 | 5.67e-05 | 5.67e-05 | 0.0 | 0.00 Modify | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.15 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239334.0 ave 239334 max 239334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239334 Ave neighs/atom = 119.66700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.929923374731, Press = 1.37352115841376 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8419.5387 -8419.5387 -8490.3595 -8490.3595 274.08397 274.08397 23762.696 23762.696 557.90638 557.90638 68000 -8419.8226 -8419.8226 -8488.9863 -8488.9863 267.67086 267.67086 23780.722 23780.722 -532.17372 -532.17372 Loop time of 83.7035 on 1 procs for 1000 steps with 2000 atoms Performance: 1.032 ns/day, 23.251 hours/ns, 11.947 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.558 | 83.558 | 83.558 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045656 | 0.045656 | 0.045656 | 0.0 | 0.05 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088741 | 0.088741 | 0.088741 | 0.0 | 0.11 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239460.0 ave 239460 max 239460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239460 Ave neighs/atom = 119.73000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.933768675612, Press = 1.39086140193715 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8419.8226 -8419.8226 -8488.9863 -8488.9863 267.67086 267.67086 23780.722 23780.722 -532.17372 -532.17372 69000 -8418.5179 -8418.5179 -8489.2752 -8489.2752 273.83803 273.83803 23798.393 23798.393 -1725.4032 -1725.4032 Loop time of 90.1921 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.053 hours/ns, 11.087 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 | 90.023 | 90.023 | 90.023 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025474 | 0.025474 | 0.025474 | 0.0 | 0.03 Output | 4.81e-05 | 4.81e-05 | 4.81e-05 | 0.0 | 0.00 Modify | 0.11201 | 0.11201 | 0.11201 | 0.0 | 0.12 Other | | 0.03125 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239112.0 ave 239112 max 239112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239112 Ave neighs/atom = 119.55600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.917726828404, Press = 0.437809658762013 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8418.5179 -8418.5179 -8489.2752 -8489.2752 273.83803 273.83803 23798.393 23798.393 -1725.4032 -1725.4032 70000 -8422.0578 -8422.0578 -8490.1795 -8490.1795 263.63823 263.63823 23741.844 23741.844 1873.4045 1873.4045 Loop time of 83.478 on 1 procs for 1000 steps with 2000 atoms Performance: 1.035 ns/day, 23.188 hours/ns, 11.979 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.333 | 83.333 | 83.333 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025533 | 0.025533 | 0.025533 | 0.0 | 0.03 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.10824 | 0.10824 | 0.10824 | 0.0 | 0.13 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238890.0 ave 238890 max 238890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238890 Ave neighs/atom = 119.44500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892347706494, Press = 0.407297008439692 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8422.0578 -8422.0578 -8490.1795 -8490.1795 263.63823 263.63823 23741.844 23741.844 1873.4045 1873.4045 71000 -8418.1393 -8418.1393 -8489.0697 -8489.0697 274.50806 274.50806 23752.856 23752.856 1429.857 1429.857 Loop time of 87.8434 on 1 procs for 1000 steps with 2000 atoms Performance: 0.984 ns/day, 24.401 hours/ns, 11.384 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.676 | 87.676 | 87.676 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065368 | 0.065368 | 0.065368 | 0.0 | 0.07 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.090346 | 0.090346 | 0.090346 | 0.0 | 0.10 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239760.0 ave 239760 max 239760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239760 Ave neighs/atom = 119.88000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.888663887223, Press = 1.91178207090911 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8418.1393 -8418.1393 -8489.0697 -8489.0697 274.50806 274.50806 23752.856 23752.856 1429.857 1429.857 72000 -8415.919 -8415.919 -8488.9607 -8488.9607 282.67906 282.67906 23806.718 23806.718 -2252.4754 -2252.4754 Loop time of 90.6588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.953 ns/day, 25.183 hours/ns, 11.030 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.494 | 90.494 | 90.494 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025572 | 0.025572 | 0.025572 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.10827 | 0.10827 | 0.10827 | 0.0 | 0.12 Other | | 0.0311 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239734.0 ave 239734 max 239734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239734 Ave neighs/atom = 119.86700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.913754292968, Press = 1.43516511419382 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8415.919 -8415.919 -8488.9607 -8488.9607 282.67906 282.67906 23806.718 23806.718 -2252.4754 -2252.4754 73000 -8418.2097 -8418.2097 -8489.3981 -8489.3981 275.50636 275.50636 23783.328 23783.328 -750.86763 -750.86763 Loop time of 89.612 on 1 procs for 1000 steps with 2000 atoms Performance: 0.964 ns/day, 24.892 hours/ns, 11.159 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.447 | 89.447 | 89.447 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045616 | 0.045616 | 0.045616 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.12 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238864.0 ave 238864 max 238864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238864 Ave neighs/atom = 119.43200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.939088494459, Press = 0.512870385069166 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8418.2097 -8418.2097 -8489.3981 -8489.3981 275.50636 275.50636 23783.328 23783.328 -750.86763 -750.86763 74000 -8415.4933 -8415.4933 -8488.4915 -8488.4915 282.5105 282.5105 23769.102 23769.102 498.07575 498.07575 Loop time of 87.5564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.987 ns/day, 24.321 hours/ns, 11.421 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.41 | 87.41 | 87.41 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045857 | 0.045857 | 0.045857 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.088935 | 0.088935 | 0.088935 | 0.0 | 0.10 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239070.0 ave 239070 max 239070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239070 Ave neighs/atom = 119.53500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.9427777126, Press = 0.911235105404322 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8415.4933 -8415.4933 -8488.4915 -8488.4915 282.5105 282.5105 23769.102 23769.102 498.07575 498.07575 75000 -8420.1213 -8420.1213 -8490.7742 -8490.7742 273.43377 273.43377 23763.371 23763.371 385.87499 385.87499 Loop time of 89.1641 on 1 procs for 1000 steps with 2000 atoms Performance: 0.969 ns/day, 24.768 hours/ns, 11.215 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.02 | 89.02 | 89.02 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025354 | 0.025354 | 0.025354 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.10797 | 0.10797 | 0.10797 | 0.0 | 0.12 Other | | 0.01109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239442.0 ave 239442 max 239442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239442 Ave neighs/atom = 119.72100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.975429307035, Press = 1.15510702928963 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8420.1213 -8420.1213 -8490.7742 -8490.7742 273.43377 273.43377 23763.371 23763.371 385.87499 385.87499 76000 -8417.0796 -8417.0796 -8489.8084 -8489.8084 281.46811 281.46811 23791.039 23791.039 -1273.5778 -1273.5778 Loop time of 86.546 on 1 procs for 1000 steps with 2000 atoms Performance: 0.998 ns/day, 24.041 hours/ns, 11.555 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.02 | 88.02 | 88.02 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025658 | 0.025658 | 0.025658 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.18 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239062.0 ave 239062 max 239062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239062 Ave neighs/atom = 119.53100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.665671894621, Press = 0.336606474626926 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8411.4197 -8411.4197 -8486.7022 -8486.7022 291.35112 291.35112 23789.036 23789.036 -519.36563 -519.36563 77000 -8406.2455 -8406.2455 -8481.8618 -8481.8618 292.6428 292.6428 23786.205 23786.205 445.25527 445.25527 Loop time of 87.1119 on 1 procs for 1000 steps with 2000 atoms Performance: 0.992 ns/day, 24.198 hours/ns, 11.479 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.984 | 86.984 | 86.984 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025561 | 0.025561 | 0.025561 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.09133 | 0.09133 | 0.09133 | 0.0 | 0.10 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239188.0 ave 239188 max 239188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239188 Ave neighs/atom = 119.59400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.673895097228, Press = 0.361165198253263 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8406.2455 -8406.2455 -8481.8618 -8481.8618 292.6428 292.6428 23786.205 23786.205 445.25527 445.25527 78000 -8407.8969 -8407.8969 -8483.7064 -8483.7064 293.39079 293.39079 23775.299 23775.299 742.28782 742.28782 Loop time of 84.3644 on 1 procs for 1000 steps with 2000 atoms Performance: 1.024 ns/day, 23.435 hours/ns, 11.853 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 | 84.172 | 84.172 | 84.172 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053727 | 0.053727 | 0.053727 | 0.0 | 0.06 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.12824 | 0.12824 | 0.12824 | 0.0 | 0.15 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239488.0 ave 239488 max 239488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239488 Ave neighs/atom = 119.74400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.652278164506, Press = 0.312205046501944 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8407.8969 -8407.8969 -8483.7064 -8483.7064 293.39079 293.39079 23775.299 23775.299 742.28782 742.28782 79000 -8408.8727 -8408.8727 -8483.3073 -8483.3073 288.06955 288.06955 23760.442 23760.442 1962.0011 1962.0011 Loop time of 81.0586 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.516 hours/ns, 12.337 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.878 | 80.878 | 80.878 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039959 | 0.039959 | 0.039959 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.12887 | 0.12887 | 0.12887 | 0.0 | 0.16 Other | | 0.01146 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239792.0 ave 239792 max 239792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239792 Ave neighs/atom = 119.89600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.643812946221, Press = 0.242244164854014 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8408.8727 -8408.8727 -8483.3073 -8483.3073 288.06955 288.06955 23760.442 23760.442 1962.0011 1962.0011 80000 -8407.2803 -8407.2803 -8485.8733 -8485.8733 304.16309 304.16309 23751.371 23751.371 2406.3262 2406.3262 Loop time of 84.2538 on 1 procs for 1000 steps with 2000 atoms Performance: 1.025 ns/day, 23.404 hours/ns, 11.869 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.126 | 84.126 | 84.126 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025927 | 0.025927 | 0.025927 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091267 | 0.091267 | 0.091267 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239970.0 ave 239970 max 239970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239970 Ave neighs/atom = 119.98500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.634920557439, Press = 0.593058777830906 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8407.2803 -8407.2803 -8485.8733 -8485.8733 304.16309 304.16309 23751.371 23751.371 2406.3262 2406.3262 81000 -8407.0569 -8407.0569 -8482.8911 -8482.8911 293.4863 293.4863 23744.136 23744.136 3108.3167 3108.3167 Loop time of 79.8859 on 1 procs for 1000 steps with 2000 atoms Performance: 1.082 ns/day, 22.191 hours/ns, 12.518 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.761 | 79.761 | 79.761 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025465 | 0.025465 | 0.025465 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088326 | 0.088326 | 0.088326 | 0.0 | 0.11 Other | | 0.01147 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239888.0 ave 239888 max 239888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239888 Ave neighs/atom = 119.94400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.654591637619, Press = 0.956901420612542 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8407.0569 -8407.0569 -8482.8911 -8482.8911 293.4863 293.4863 23744.136 23744.136 3108.3167 3108.3167 82000 -8409.8267 -8409.8267 -8486.1973 -8486.1973 295.56238 295.56238 23759.352 23759.352 1622.2365 1622.2365 Loop time of 79.2397 on 1 procs for 1000 steps with 2000 atoms Performance: 1.090 ns/day, 22.011 hours/ns, 12.620 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.115 | 79.115 | 79.115 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025589 | 0.025589 | 0.025589 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088475 | 0.088475 | 0.088475 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239964.0 ave 239964 max 239964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239964 Ave neighs/atom = 119.98200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.665133242137, Press = 1.05293591554687 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8409.8267 -8409.8267 -8486.1973 -8486.1973 295.56238 295.56238 23759.352 23759.352 1622.2365 1622.2365 83000 -8405.3239 -8405.3239 -8483.0287 -8483.0287 300.72546 300.72546 23781.427 23781.427 653.40417 653.40417 Loop time of 83.3515 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.153 hours/ns, 11.997 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.207 | 83.207 | 83.207 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025552 | 0.025552 | 0.025552 | 0.0 | 0.03 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10835 | 0.10835 | 0.10835 | 0.0 | 0.13 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239924.0 ave 239924 max 239924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239924 Ave neighs/atom = 119.96200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.68237418024, Press = 0.800512782037667 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8405.3239 -8405.3239 -8483.0287 -8483.0287 300.72546 300.72546 23781.427 23781.427 653.40417 653.40417 84000 -8407.8541 -8407.8541 -8483.6869 -8483.6869 293.48109 293.48109 23781.96 23781.96 348.52903 348.52903 Loop time of 82.909 on 1 procs for 1000 steps with 2000 atoms Performance: 1.042 ns/day, 23.030 hours/ns, 12.061 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.765 | 82.765 | 82.765 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025549 | 0.025549 | 0.025549 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.13 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239426.0 ave 239426 max 239426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239426 Ave neighs/atom = 119.71300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.691566251829, Press = 0.76936051048321 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8407.8541 -8407.8541 -8483.6869 -8483.6869 293.48109 293.48109 23781.96 23781.96 348.52903 348.52903 85000 -8410.3728 -8410.3728 -8483.3652 -8483.3652 282.48789 282.48789 23780.828 23780.828 439.06475 439.06475 Loop time of 80.4868 on 1 procs for 1000 steps with 2000 atoms Performance: 1.073 ns/day, 22.357 hours/ns, 12.424 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 | 80.362 | 80.362 | 80.362 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.087964 | 0.087964 | 0.087964 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239492.0 ave 239492 max 239492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239492 Ave neighs/atom = 119.74600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.685025099839, Press = 0.751543609256086 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8410.3728 -8410.3728 -8483.3652 -8483.3652 282.48789 282.48789 23780.828 23780.828 439.06475 439.06475 86000 -8408.162 -8408.162 -8484.5705 -8484.5705 295.70875 295.70875 23797.686 23797.686 -824.47511 -824.47511 Loop time of 81.4598 on 1 procs for 1000 steps with 2000 atoms Performance: 1.061 ns/day, 22.628 hours/ns, 12.276 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 | 81.295 | 81.295 | 81.295 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045323 | 0.045323 | 0.045323 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.13 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239490.0 ave 239490 max 239490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239490 Ave neighs/atom = 119.74500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.642490641209, Press = 1.2887792311209 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8408.162 -8408.162 -8484.5705 -8484.5705 295.70875 295.70875 23797.686 23797.686 -824.47511 -824.47511 87000 -8411.632 -8411.632 -8486.763 -8486.763 290.76493 290.76493 23806.225 23806.225 -1765.7446 -1765.7446 Loop time of 82.4933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.047 ns/day, 22.915 hours/ns, 12.122 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.328 | 82.328 | 82.328 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 0.03 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.12906 | 0.12906 | 0.12906 | 0.0 | 0.16 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239342.0 ave 239342 max 239342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239342 Ave neighs/atom = 119.67100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.620783964001, Press = 1.28681387715444 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8411.632 -8411.632 -8486.763 -8486.763 290.76493 290.76493 23806.225 23806.225 -1765.7446 -1765.7446 88000 -8407.9094 -8407.9094 -8485.926 -8485.926 301.93252 301.93252 23812.163 23812.163 -1836.0651 -1836.0651 Loop time of 79.7153 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.143 hours/ns, 12.545 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.551 | 79.551 | 79.551 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025617 | 0.025617 | 0.025617 | 0.0 | 0.03 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12836 | 0.12836 | 0.12836 | 0.0 | 0.16 Other | | 0.01073 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238968.0 ave 238968 max 238968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238968 Ave neighs/atom = 119.48400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.592988757232, Press = 0.893730471768396 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8407.9094 -8407.9094 -8485.926 -8485.926 301.93252 301.93252 23812.163 23812.163 -1836.0651 -1836.0651 89000 -8411.3648 -8411.3648 -8485.0638 -8485.0638 285.2227 285.2227 23803.604 23803.604 -1347.5831 -1347.5831 Loop time of 80.7425 on 1 procs for 1000 steps with 2000 atoms Performance: 1.070 ns/day, 22.428 hours/ns, 12.385 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.615 | 80.615 | 80.615 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025541 | 0.025541 | 0.025541 | 0.0 | 0.03 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.091175 | 0.091175 | 0.091175 | 0.0 | 0.11 Other | | 0.01091 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238682.0 ave 238682 max 238682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238682 Ave neighs/atom = 119.34100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.573942503411, Press = 0.554977859578346 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8411.3648 -8411.3648 -8485.0638 -8485.0638 285.2227 285.2227 23803.604 23803.604 -1347.5831 -1347.5831 90000 -8409.3394 -8409.3394 -8485.3127 -8485.3127 294.0245 294.0245 23806.236 23806.236 -1413.1893 -1413.1893 Loop time of 80.7074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.071 ns/day, 22.419 hours/ns, 12.390 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.519 | 80.519 | 80.519 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046103 | 0.046103 | 0.046103 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.13042 | 0.13042 | 0.13042 | 0.0 | 0.16 Other | | 0.01179 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239066.0 ave 239066 max 239066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239066 Ave neighs/atom = 119.53300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.585153549428, Press = 0.411299569061149 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8409.3394 -8409.3394 -8485.3127 -8485.3127 294.0245 294.0245 23806.236 23806.236 -1413.1893 -1413.1893 91000 -8405.7312 -8405.7312 -8482.2772 -8482.2772 296.24117 296.24117 23806.491 23806.491 -1056.156 -1056.156 Loop time of 84.1071 on 1 procs for 1000 steps with 2000 atoms Performance: 1.027 ns/day, 23.363 hours/ns, 11.890 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.966 | 83.966 | 83.966 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035633 | 0.035633 | 0.035633 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.094218 | 0.094218 | 0.094218 | 0.0 | 0.11 Other | | 0.01156 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238906.0 ave 238906 max 238906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238906 Ave neighs/atom = 119.45300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.600800269386, Press = 0.301759575034615 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8405.7312 -8405.7312 -8482.2772 -8482.2772 296.24117 296.24117 23806.491 23806.491 -1056.156 -1056.156 92000 -8410.8215 -8410.8215 -8483.0989 -8483.0989 279.72077 279.72077 23810.123 23810.123 -1599.4282 -1599.4282 Loop time of 84.664 on 1 procs for 1000 steps with 2000 atoms Performance: 1.021 ns/day, 23.518 hours/ns, 11.811 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.513 | 84.513 | 84.513 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047579 | 0.047579 | 0.047579 | 0.0 | 0.06 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091859 | 0.091859 | 0.091859 | 0.0 | 0.11 Other | | 0.01127 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239174.0 ave 239174 max 239174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239174 Ave neighs/atom = 119.58700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.618497328929, Press = 0.0512972569176029 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8410.8215 -8410.8215 -8483.0989 -8483.0989 279.72077 279.72077 23810.123 23810.123 -1599.4282 -1599.4282 93000 -8409.1463 -8409.1463 -8482.4183 -8482.4183 283.57041 283.57041 23820.483 23820.483 -2215.4408 -2215.4408 Loop time of 83.6204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.033 ns/day, 23.228 hours/ns, 11.959 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.489 | 83.489 | 83.489 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02698 | 0.02698 | 0.02698 | 0.0 | 0.03 Output | 4.16e-05 | 4.16e-05 | 4.16e-05 | 0.0 | 0.00 Modify | 0.093054 | 0.093054 | 0.093054 | 0.0 | 0.11 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239054.0 ave 239054 max 239054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239054 Ave neighs/atom = 119.52700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.611528361279, Press = -0.565366155453361 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8409.1463 -8409.1463 -8482.4183 -8482.4183 283.57041 283.57041 23820.483 23820.483 -2215.4408 -2215.4408 94000 -8408.1962 -8408.1962 -8484.4906 -8484.4906 295.26752 295.26752 23802.695 23802.695 -1133.8191 -1133.8191 Loop time of 86.0495 on 1 procs for 1000 steps with 2000 atoms Performance: 1.004 ns/day, 23.903 hours/ns, 11.621 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.878 | 85.878 | 85.878 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026618 | 0.026618 | 0.026618 | 0.0 | 0.03 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.16 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238830.0 ave 238830 max 238830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238830 Ave neighs/atom = 119.41500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.580808856753, Press = -0.418860857926764 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8408.1962 -8408.1962 -8484.4906 -8484.4906 295.26752 295.26752 23802.695 23802.695 -1133.8191 -1133.8191 95000 -8408.2183 -8408.2183 -8485.4755 -8485.4755 298.99359 298.99359 23787.495 23787.495 -192.27547 -192.27547 Loop time of 87.9987 on 1 procs for 1000 steps with 2000 atoms Performance: 0.982 ns/day, 24.444 hours/ns, 11.364 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.829 | 87.829 | 87.829 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067191 | 0.067191 | 0.067191 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091325 | 0.091325 | 0.091325 | 0.0 | 0.10 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239130.0 ave 239130 max 239130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239130 Ave neighs/atom = 119.56500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.562331969446, Press = -0.0137615156784848 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8408.2183 -8408.2183 -8485.4755 -8485.4755 298.99359 298.99359 23787.495 23787.495 -192.27547 -192.27547 96000 -8408.7391 -8408.7391 -8485.0017 -8485.0017 295.14436 295.14436 23779.152 23779.152 456.34071 456.34071 Loop time of 87.9152 on 1 procs for 1000 steps with 2000 atoms Performance: 0.983 ns/day, 24.421 hours/ns, 11.375 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.783 | 87.783 | 87.783 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026827 | 0.026827 | 0.026827 | 0.0 | 0.03 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.0934 | 0.0934 | 0.0934 | 0.0 | 0.11 Other | | 0.01145 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239326.0 ave 239326 max 239326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239326 Ave neighs/atom = 119.66300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.530879947344, Press = 0.228524906644891 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8408.7391 -8408.7391 -8485.0017 -8485.0017 295.14436 295.14436 23779.152 23779.152 456.34071 456.34071 97000 -8412.3998 -8412.3998 -8486.5904 -8486.5904 287.12529 287.12529 23774.154 23774.154 520.75975 520.75975 Loop time of 87.1853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.991 ns/day, 24.218 hours/ns, 11.470 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.033 | 87.033 | 87.033 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027272 | 0.027272 | 0.027272 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.11313 | 0.11313 | 0.11313 | 0.0 | 0.13 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239402.0 ave 239402 max 239402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239402 Ave neighs/atom = 119.70100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.519630329761, Press = 0.252915131565697 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8412.3998 -8412.3998 -8486.5904 -8486.5904 287.12529 287.12529 23774.154 23774.154 520.75975 520.75975 98000 -8408.1713 -8408.1713 -8484.0428 -8484.0428 293.63073 293.63073 23773.345 23773.345 931.96211 931.96211 Loop time of 86.1692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.003 ns/day, 23.936 hours/ns, 11.605 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 | 85.998 | 85.998 | 85.998 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046843 | 0.046843 | 0.046843 | 0.0 | 0.05 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.11265 | 0.11265 | 0.11265 | 0.0 | 0.13 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239588.0 ave 239588 max 239588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239588 Ave neighs/atom = 119.79400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.496153828102, Press = 0.249717928995335 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8408.1713 -8408.1713 -8484.0428 -8484.0428 293.63073 293.63073 23773.345 23773.345 931.96211 931.96211 99000 -8411.7428 -8411.7428 -8487.1727 -8487.1727 291.92124 291.92124 23749.209 23749.209 2148.6143 2148.6143 Loop time of 88.7556 on 1 procs for 1000 steps with 2000 atoms Performance: 0.973 ns/day, 24.654 hours/ns, 11.267 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.545 | 88.545 | 88.545 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027026 | 0.027026 | 0.027026 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.17236 | 0.17236 | 0.17236 | 0.0 | 0.19 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239604.0 ave 239604 max 239604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239604 Ave neighs/atom = 119.80200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470481578438, Press = 0.369136949917166 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8411.7428 -8411.7428 -8487.1727 -8487.1727 291.92124 291.92124 23749.209 23749.209 2148.6143 2148.6143 100000 -8407.9732 -8407.9732 -8485.4777 -8485.4777 299.95038 299.95038 23751.601 23751.601 2367.3091 2367.3091 Loop time of 85.6471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.009 ns/day, 23.791 hours/ns, 11.676 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.485 | 85.485 | 85.485 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026844 | 0.026844 | 0.026844 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.12357 | 0.12357 | 0.12357 | 0.0 | 0.14 Other | | 0.01129 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239910.0 ave 239910 max 239910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239910 Ave neighs/atom = 119.95500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.456577594244, Press = 0.622811110058103 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8407.9732 -8407.9732 -8485.4777 -8485.4777 299.95038 299.95038 23751.601 23751.601 2367.3091 2367.3091 101000 -8411.8559 -8411.8559 -8486.4635 -8486.4635 288.7394 288.7394 23750.874 23750.874 2108.2878 2108.2878 Loop time of 87.2276 on 1 procs for 1000 steps with 2000 atoms Performance: 0.991 ns/day, 24.230 hours/ns, 11.464 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.057 | 87.057 | 87.057 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026879 | 0.026879 | 0.026879 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.13165 | 0.13165 | 0.13165 | 0.0 | 0.15 Other | | 0.01159 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239826.0 ave 239826 max 239826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239826 Ave neighs/atom = 119.91300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432556468984, Press = 0.826448091887369 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8411.8559 -8411.8559 -8486.4635 -8486.4635 288.7394 288.7394 23750.874 23750.874 2108.2878 2108.2878 102000 -8409.4197 -8409.4197 -8485.5088 -8485.5088 294.473 294.473 23761.817 23761.817 1602.0695 1602.0695 Loop time of 86.9758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.993 ns/day, 24.160 hours/ns, 11.497 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.825 | 86.825 | 86.825 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026884 | 0.026884 | 0.026884 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.092121 | 0.092121 | 0.092121 | 0.0 | 0.11 Other | | 0.03139 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239864.0 ave 239864 max 239864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239864 Ave neighs/atom = 119.93200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436497611836, Press = 0.907159816318265 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8409.4197 -8409.4197 -8485.5088 -8485.5088 294.473 294.473 23761.817 23761.817 1602.0695 1602.0695 103000 -8407.089 -8407.089 -8481.3837 -8481.3837 287.52836 287.52836 23774.356 23774.356 1311.6219 1311.6219 Loop time of 88.474 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.576 hours/ns, 11.303 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.343 | 88.343 | 88.343 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02699 | 0.02699 | 0.02699 | 0.0 | 0.03 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.093014 | 0.093014 | 0.093014 | 0.0 | 0.11 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239630.0 ave 239630 max 239630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239630 Ave neighs/atom = 119.81500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438916741606, Press = 0.941694099950351 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8407.089 -8407.089 -8481.3837 -8481.3837 287.52836 287.52836 23774.356 23774.356 1311.6219 1311.6219 104000 -8410.8247 -8410.8247 -8484.8099 -8484.8099 286.33028 286.33028 23777.472 23777.472 383.37974 383.37974 Loop time of 90.058 on 1 procs for 1000 steps with 2000 atoms Performance: 0.959 ns/day, 25.016 hours/ns, 11.104 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.847 | 89.847 | 89.847 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047104 | 0.047104 | 0.047104 | 0.0 | 0.05 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.17 Other | | 0.01151 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239472.0 ave 239472 max 239472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239472 Ave neighs/atom = 119.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429008161191, Press = 0.914264682750374 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8410.8247 -8410.8247 -8484.8099 -8484.8099 286.33028 286.33028 23777.472 23777.472 383.37974 383.37974 105000 -8407.8432 -8407.8432 -8484.0516 -8484.0516 294.93435 294.93435 23793.456 23793.456 -434.15107 -434.15107 Loop time of 85.4304 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.731 hours/ns, 11.705 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.279 | 85.279 | 85.279 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027922 | 0.027922 | 0.027922 | 0.0 | 0.03 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.092143 | 0.092143 | 0.092143 | 0.0 | 0.11 Other | | 0.03165 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239708.0 ave 239708 max 239708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239708 Ave neighs/atom = 119.85400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.403817690875, Press = 0.886861061065657 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8407.8432 -8407.8432 -8484.0516 -8484.0516 294.93435 294.93435 23793.456 23793.456 -434.15107 -434.15107 106000 -8407.3491 -8407.3491 -8483.4555 -8483.4555 294.53978 294.53978 23806.669 23806.669 -1247.5669 -1247.5669 Loop time of 89.4757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.966 ns/day, 24.854 hours/ns, 11.176 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.322 | 89.322 | 89.322 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02803 | 0.02803 | 0.02803 | 0.0 | 0.03 Output | 5.07e-05 | 5.07e-05 | 5.07e-05 | 0.0 | 0.00 Modify | 0.11399 | 0.11399 | 0.11399 | 0.0 | 0.13 Other | | 0.01161 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239104.0 ave 239104 max 239104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239104 Ave neighs/atom = 119.55200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.385643708376, Press = 0.777557919582675 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8407.3491 -8407.3491 -8483.4555 -8483.4555 294.53978 294.53978 23806.669 23806.669 -1247.5669 -1247.5669 107000 -8412.128 -8412.128 -8485.1439 -8485.1439 282.57884 282.57884 23835.241 23835.241 -3557.5223 -3557.5223 Loop time of 85.9717 on 1 procs for 1000 steps with 2000 atoms Performance: 1.005 ns/day, 23.881 hours/ns, 11.632 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 | 85.778 | 85.778 | 85.778 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029501 | 0.029501 | 0.029501 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.18 Other | | 0.0121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238950.0 ave 238950 max 238950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238950 Ave neighs/atom = 119.47500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.366669291499, Press = 0.970158852474557 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8412.128 -8412.128 -8485.1439 -8485.1439 282.57884 282.57884 23835.241 23835.241 -3557.5223 -3557.5223 108000 -8407.0466 -8407.0466 -8482.7293 -8482.7293 292.90007 292.90007 23835.074 23835.074 -3141.4327 -3141.4327 Loop time of 85.7702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.007 ns/day, 23.825 hours/ns, 11.659 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.607 | 85.607 | 85.607 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026704 | 0.026704 | 0.026704 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.12504 | 0.12504 | 0.12504 | 0.0 | 0.15 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238584.0 ave 238584 max 238584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238584 Ave neighs/atom = 119.29200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.348880518627, Press = 0.657163051630054 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8407.0466 -8407.0466 -8482.7293 -8482.7293 292.90007 292.90007 23835.074 23835.074 -3141.4327 -3141.4327 109000 -8410.1439 -8410.1439 -8485.0421 -8485.0421 289.86389 289.86389 23810.096 23810.096 -1722.3945 -1722.3945 Loop time of 84.0216 on 1 procs for 1000 steps with 2000 atoms Performance: 1.028 ns/day, 23.339 hours/ns, 11.902 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.869 | 83.869 | 83.869 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026934 | 0.026934 | 0.026934 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11439 | 0.11439 | 0.11439 | 0.0 | 0.14 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238430.0 ave 238430 max 238430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238430 Ave neighs/atom = 119.21500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.355363278992, Press = 0.348633045720679 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8410.1439 -8410.1439 -8485.0421 -8485.0421 289.86389 289.86389 23810.096 23810.096 -1722.3945 -1722.3945 110000 -8407.4547 -8407.4547 -8485.1707 -8485.1707 300.76883 300.76883 23810.799 23810.799 -1783.0954 -1783.0954 Loop time of 87.9757 on 1 procs for 1000 steps with 2000 atoms Performance: 0.982 ns/day, 24.438 hours/ns, 11.367 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.84 | 87.84 | 87.84 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027286 | 0.027286 | 0.027286 | 0.0 | 0.03 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.09726 | 0.09726 | 0.09726 | 0.0 | 0.11 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238674.0 ave 238674 max 238674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238674 Ave neighs/atom = 119.33700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.347142441897, Press = 0.251658093305043 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8407.4547 -8407.4547 -8485.1707 -8485.1707 300.76883 300.76883 23810.799 23810.799 -1783.0954 -1783.0954 111000 -8406.7938 -8406.7938 -8483.8898 -8483.8898 298.36944 298.36944 23806.346 23806.346 -1271.8794 -1271.8794 Loop time of 86.4833 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.023 hours/ns, 11.563 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.292 | 86.292 | 86.292 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067183 | 0.067183 | 0.067183 | 0.0 | 0.08 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.11255 | 0.11255 | 0.11255 | 0.0 | 0.13 Other | | 0.01153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238854.0 ave 238854 max 238854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238854 Ave neighs/atom = 119.42700 Neighbor list builds = 0 Dangerous builds = 0 23786.3848962667 LAMMPS calculation completed ress = 0.634012202854411 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8389.1171 -8389.1171 -8474.7204 -8474.7204 331.29365 331.29365 23845.424 23845.424 -2254.8505 -2254.8505 112000 -8385.4099 -8385.4099 -8473.6533 -8473.6533 341.51089 341.51089 23792.293 23792.293 1698.4081 1698.4081 Loop time of 88.2446 on 1 procs for 1000 steps with 2000 atoms Performance: 0.979 ns/day, 24.512 hours/ns, 11.332 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.074 | 88.074 | 88.074 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027055 | 0.027055 | 0.027055 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.13225 | 0.13225 | 0.13225 | 0.0 | 0.15 Other | | 0.01128 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239038.0 ave 239038 max 239038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239038 Ave neighs/atom = 119.51900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.891752240773, Press = 0.780340209336072 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8385.4099 -8385.4099 -8473.6533 -8473.6533 341.51089 341.51089 23792.293 23792.293 1698.4081 1698.4081 113000 -8388.7824 -8388.7824 -8474.9098 -8474.9098 333.3219 333.3219 23802.462 23802.462 830.24194 830.24194 Loop time of 80.4496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.347 hours/ns, 12.430 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.316 | 80.316 | 80.316 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027049 | 0.027049 | 0.027049 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.094814 | 0.094814 | 0.094814 | 0.0 | 0.12 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239756.0 ave 239756 max 239756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239756 Ave neighs/atom = 119.87800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.887307861616, Press = -0.296650055359006 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8388.7824 -8388.7824 -8474.9098 -8474.9098 333.3219 333.3219 23802.462 23802.462 830.24194 830.24194 114000 -8387.0363 -8387.0363 -8472.2577 -8472.2577 329.81558 329.81558 23877.667 23877.667 -4049.55 -4049.55 Loop time of 80.1679 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.269 hours/ns, 12.474 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.038 | 80.038 | 80.038 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026779 | 0.026779 | 0.026779 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091835 | 0.091835 | 0.091835 | 0.0 | 0.11 Other | | 0.01131 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239592.0 ave 239592 max 239592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239592 Ave neighs/atom = 119.79600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.874587394233, Press = 0.564700106406546 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8387.0363 -8387.0363 -8472.2577 -8472.2577 329.81558 329.81558 23877.667 23877.667 -4049.55 -4049.55 115000 -8386.624 -8386.624 -8472.3946 -8472.3946 331.94124 331.94124 23791.539 23791.539 1857.2298 1857.2298 Loop time of 76.1263 on 1 procs for 1000 steps with 2000 atoms Performance: 1.135 ns/day, 21.146 hours/ns, 13.136 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.994 | 75.994 | 75.994 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027333 | 0.027333 | 0.027333 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.093376 | 0.093376 | 0.093376 | 0.0 | 0.12 Other | | 0.01165 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238538.0 ave 238538 max 238538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238538 Ave neighs/atom = 119.26900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859748294201, Press = 1.03284361040091 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8386.624 -8386.624 -8472.3946 -8472.3946 331.94124 331.94124 23791.539 23791.539 1857.2298 1857.2298 116000 -8392.0335 -8392.0335 -8476.6291 -8476.6291 327.3938 327.3938 23800.21 23800.21 621.19547 621.19547 Loop time of 77.0588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.121 ns/day, 21.405 hours/ns, 12.977 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.928 | 76.928 | 76.928 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027012 | 0.027012 | 0.027012 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091978 | 0.091978 | 0.091978 | 0.0 | 0.12 Other | | 0.0115 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239892.0 ave 239892 max 239892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239892 Ave neighs/atom = 119.94600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855299424993, Press = 0.0523382811572893 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8392.0335 -8392.0335 -8476.6291 -8476.6291 327.3938 327.3938 23800.21 23800.21 621.19547 621.19547 117000 -8386.3492 -8386.3492 -8473.5786 -8473.5786 337.58673 337.58673 23850.186 23850.186 -2259.7962 -2259.7962 Loop time of 80.4527 on 1 procs for 1000 steps with 2000 atoms Performance: 1.074 ns/day, 22.348 hours/ns, 12.430 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.313 | 80.313 | 80.313 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027115 | 0.027115 | 0.027115 | 0.0 | 0.03 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.13 Other | | 0.01138 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239568.0 ave 239568 max 239568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239568 Ave neighs/atom = 119.78400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.83291557594, Press = 0.484735166570452 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8386.3492 -8386.3492 -8473.5786 -8473.5786 337.58673 337.58673 23850.186 23850.186 -2259.7962 -2259.7962 118000 -8391.5743 -8391.5743 -8474.3103 -8474.3103 320.19685 320.19685 23787.338 23787.338 1762.9392 1762.9392 Loop time of 78.6125 on 1 procs for 1000 steps with 2000 atoms Performance: 1.099 ns/day, 21.837 hours/ns, 12.721 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.469 | 78.469 | 78.469 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027466 | 0.027466 | 0.027466 | 0.0 | 0.03 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.094857 | 0.094857 | 0.094857 | 0.0 | 0.12 Other | | 0.02148 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238808.0 ave 238808 max 238808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238808 Ave neighs/atom = 119.40400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827963638131, Press = 0.932824764165854 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8391.5743 -8391.5743 -8474.3103 -8474.3103 320.19685 320.19685 23787.338 23787.338 1762.9392 1762.9392 119000 -8387.2601 -8387.2601 -8473.0818 -8473.0818 332.13865 332.13865 23805.751 23805.751 807.69536 807.69536 Loop time of 78.2658 on 1 procs for 1000 steps with 2000 atoms Performance: 1.104 ns/day, 21.741 hours/ns, 12.777 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.135 | 78.135 | 78.135 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026694 | 0.026694 | 0.026694 | 0.0 | 0.03 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.09241 | 0.09241 | 0.09241 | 0.0 | 0.12 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239820.0 ave 239820 max 239820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239820 Ave neighs/atom = 119.91000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815376803717, Press = -0.203933477080758 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8387.2601 -8387.2601 -8473.0818 -8473.0818 332.13865 332.13865 23805.751 23805.751 807.69536 807.69536 120000 -8386.7425 -8386.7425 -8472.4417 -8472.4417 331.66497 331.66497 23862.176 23862.176 -2953.5884 -2953.5884 Loop time of 79.7947 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.165 hours/ns, 12.532 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.623 | 79.623 | 79.623 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026767 | 0.026767 | 0.026767 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13347 | 0.13347 | 0.13347 | 0.0 | 0.17 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239402.0 ave 239402 max 239402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239402 Ave neighs/atom = 119.70100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.82024256855, Press = 0.531736750197711 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8386.7425 -8386.7425 -8472.4417 -8472.4417 331.66497 331.66497 23862.176 23862.176 -2953.5884 -2953.5884 121000 -8389.4804 -8389.4804 -8476.2646 -8476.2646 335.86385 335.86385 23784.021 23784.021 1925.5665 1925.5665 Loop time of 79.6051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.085 ns/day, 22.113 hours/ns, 12.562 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.435 | 79.435 | 79.435 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030335 | 0.030335 | 0.030335 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.16 Other | | 0.01151 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238690.0 ave 238690 max 238690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238690 Ave neighs/atom = 119.34500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.851496247495, Press = 1.13431764979876 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8389.4804 -8389.4804 -8476.2646 -8476.2646 335.86385 335.86385 23784.021 23784.021 1925.5665 1925.5665 122000 -8384.8475 -8384.8475 -8473.721 -8473.721 343.94956 343.94956 23803.854 23803.854 917.34417 917.34417 Loop time of 79.4772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.087 ns/day, 22.077 hours/ns, 12.582 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.347 | 79.347 | 79.347 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026624 | 0.026624 | 0.026624 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.092142 | 0.092142 | 0.092142 | 0.0 | 0.12 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239596.0 ave 239596 max 239596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239596 Ave neighs/atom = 119.79800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.857306648546, Press = -0.182276504897605 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8384.8475 -8384.8475 -8473.721 -8473.721 343.94956 343.94956 23803.854 23803.854 917.34417 917.34417 123000 -8386.3802 -8386.3802 -8475.049 -8475.049 343.15735 343.15735 23843.934 23843.934 -1991.4528 -1991.4528 Loop time of 78.5277 on 1 procs for 1000 steps with 2000 atoms Performance: 1.100 ns/day, 21.813 hours/ns, 12.734 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.356 | 78.356 | 78.356 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046885 | 0.046885 | 0.046885 | 0.0 | 0.06 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.14 Other | | 0.01123 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239718.0 ave 239718 max 239718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239718 Ave neighs/atom = 119.85900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859320406234, Press = 0.447183925291033 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8386.3802 -8386.3802 -8475.049 -8475.049 343.15735 343.15735 23843.934 23843.934 -1991.4528 -1991.4528 124000 -8391.6324 -8391.6324 -8477.4571 -8477.4571 332.15055 332.15055 23805.513 23805.513 171.85765 171.85765 Loop time of 80.0021 on 1 procs for 1000 steps with 2000 atoms Performance: 1.080 ns/day, 22.223 hours/ns, 12.500 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 | 79.85 | 79.85 | 79.85 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027241 | 0.027241 | 0.027241 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.1134 | 0.1134 | 0.1134 | 0.0 | 0.14 Other | | 0.0116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238874.0 ave 238874 max 238874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238874 Ave neighs/atom = 119.43700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832473184166, Press = 0.651840806940056 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8391.6324 -8391.6324 -8477.4571 -8477.4571 332.15055 332.15055 23805.513 23805.513 171.85765 171.85765 125000 -8385.1745 -8385.1745 -8474.286 -8474.286 344.87056 344.87056 23813.421 23813.421 199.76633 199.76633 Loop time of 78.6713 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.853 hours/ns, 12.711 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.488 | 78.488 | 78.488 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038546 | 0.038546 | 0.038546 | 0.0 | 0.05 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.11307 | 0.11307 | 0.11307 | 0.0 | 0.14 Other | | 0.03156 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239572.0 ave 239572 max 239572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239572 Ave neighs/atom = 119.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.824920477481, Press = 0.205580021947008 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8385.1745 -8385.1745 -8474.286 -8474.286 344.87056 344.87056 23813.421 23813.421 199.76633 199.76633 126000 -8388.6314 -8388.6314 -8473.9416 -8473.9416 330.15906 330.15906 23821.592 23821.592 -529.46222 -529.46222 Loop time of 78.907 on 1 procs for 1000 steps with 2000 atoms Performance: 1.095 ns/day, 21.919 hours/ns, 12.673 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.761 | 78.761 | 78.761 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027579 | 0.027579 | 0.027579 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.10748 | 0.10748 | 0.10748 | 0.0 | 0.14 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239308.0 ave 239308 max 239308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239308 Ave neighs/atom = 119.65400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834256129507, Press = 0.326100318318521 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8388.6314 -8388.6314 -8473.9416 -8473.9416 330.15906 330.15906 23821.592 23821.592 -529.46222 -529.46222 127000 -8383.1587 -8383.1587 -8472.8268 -8472.8268 347.02495 347.02495 23819.614 23819.614 124.2844 124.2844 Loop time of 79.9492 on 1 procs for 1000 steps with 2000 atoms Performance: 1.081 ns/day, 22.208 hours/ns, 12.508 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.814 | 79.814 | 79.814 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026721 | 0.026721 | 0.026721 | 0.0 | 0.03 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.096889 | 0.096889 | 0.096889 | 0.0 | 0.12 Other | | 0.01152 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239344.0 ave 239344 max 239344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239344 Ave neighs/atom = 119.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.838209511239, Press = 0.409544723236282 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8383.1587 -8383.1587 -8472.8268 -8472.8268 347.02495 347.02495 23819.614 23819.614 124.2844 124.2844 128000 -8388.0883 -8388.0883 -8474.323 -8474.323 333.73714 333.73714 23811.454 23811.454 242.36941 242.36941 Loop time of 75.8462 on 1 procs for 1000 steps with 2000 atoms Performance: 1.139 ns/day, 21.068 hours/ns, 13.185 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.694 | 75.694 | 75.694 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02796 | 0.02796 | 0.02796 | 0.0 | 0.04 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.11233 | 0.11233 | 0.11233 | 0.0 | 0.15 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4138.00 ave 4138 max 4138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239348.0 ave 239348 max 239348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239348 Ave neighs/atom = 119.67400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853124306898, Press = 0.13931220182167 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8388.0883 -8388.0883 -8474.323 -8474.323 333.73714 333.73714 23811.454 23811.454 242.36941 242.36941 129000 -8387.0332 -8387.0332 -8473.5093 -8473.5093 334.67155 334.67155 23843.742 23843.742 -1830.0025 -1830.0025 Loop time of 78.0711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.686 hours/ns, 12.809 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.941 | 77.941 | 77.941 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026672 | 0.026672 | 0.026672 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.092037 | 0.092037 | 0.092037 | 0.0 | 0.12 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239418.0 ave 239418 max 239418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239418 Ave neighs/atom = 119.70900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883735355876, Press = 0.180140654453189 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8387.0332 -8387.0332 -8473.5093 -8473.5093 334.67155 334.67155 23843.742 23843.742 -1830.0025 -1830.0025 130000 -8385.8537 -8385.8537 -8473.2836 -8473.2836 338.3627 338.3627 23808.849 23808.849 625.90781 625.90781 Loop time of 80.1297 on 1 procs for 1000 steps with 2000 atoms Performance: 1.078 ns/day, 22.258 hours/ns, 12.480 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.952 | 79.952 | 79.952 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062493 | 0.062493 | 0.062493 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10337 | 0.10337 | 0.10337 | 0.0 | 0.13 Other | | 0.01153 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239008.0 ave 239008 max 239008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239008 Ave neighs/atom = 119.50400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886908835245, Press = 0.909964186014001 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8385.8537 -8385.8537 -8473.2836 -8473.2836 338.3627 338.3627 23808.849 23808.849 625.90781 625.90781 131000 -8391.0574 -8391.0574 -8477.1431 -8477.1431 333.16065 333.16065 23783.26 23783.26 1805.2297 1805.2297 Loop time of 75.4392 on 1 procs for 1000 steps with 2000 atoms Performance: 1.145 ns/day, 20.955 hours/ns, 13.256 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.29 | 75.29 | 75.29 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026585 | 0.026585 | 0.026585 | 0.0 | 0.04 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.11147 | 0.11147 | 0.11147 | 0.0 | 0.15 Other | | 0.01122 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239540.0 ave 239540 max 239540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239540 Ave neighs/atom = 119.77000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867257596936, Press = -0.10314579276055 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8391.0574 -8391.0574 -8477.1431 -8477.1431 333.16065 333.16065 23783.26 23783.26 1805.2297 1805.2297 132000 -8386.601 -8386.601 -8472.7918 -8472.7918 333.56724 333.56724 23866.341 23866.341 -3255.0342 -3255.0342 Loop time of 78.8597 on 1 procs for 1000 steps with 2000 atoms Performance: 1.096 ns/day, 21.905 hours/ns, 12.681 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.699 | 78.699 | 78.699 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026517 | 0.026517 | 0.026517 | 0.0 | 0.03 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12281 | 0.12281 | 0.12281 | 0.0 | 0.16 Other | | 0.01132 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239860.0 ave 239860 max 239860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239860 Ave neighs/atom = 119.93000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86526745733, Press = 0.0638146529364825 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8386.601 -8386.601 -8472.7918 -8472.7918 333.56724 333.56724 23866.341 23866.341 -3255.0342 -3255.0342 133000 -8390.7886 -8390.7886 -8476.0394 -8476.0394 329.92962 329.92962 23802.31 23802.31 572.84759 572.84759 Loop time of 76.3512 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.209 hours/ns, 13.097 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.181 | 76.181 | 76.181 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047086 | 0.047086 | 0.047086 | 0.0 | 0.06 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.15 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238706.0 ave 238706 max 238706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238706 Ave neighs/atom = 119.35300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855174750495, Press = 0.662832257900448 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8390.7886 -8390.7886 -8476.0394 -8476.0394 329.92962 329.92962 23802.31 23802.31 572.84759 572.84759 134000 -8387.1258 -8387.1258 -8472.8214 -8472.8214 331.65104 331.65104 23810.957 23810.957 549.66005 549.66005 Loop time of 75.6567 on 1 procs for 1000 steps with 2000 atoms Performance: 1.142 ns/day, 21.016 hours/ns, 13.218 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.524 | 75.524 | 75.524 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02678 | 0.02678 | 0.02678 | 0.0 | 0.04 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.094919 | 0.094919 | 0.094919 | 0.0 | 0.13 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239516.0 ave 239516 max 239516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239516 Ave neighs/atom = 119.75800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.85244150705, Press = 0.192119909405829 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8387.1258 -8387.1258 -8472.8214 -8472.8214 331.65104 331.65104 23810.957 23810.957 549.66005 549.66005 135000 -8391.4971 -8391.4971 -8475.8118 -8475.8118 326.30668 326.30668 23818.654 23818.654 -581.62666 -581.62666 Loop time of 70.511 on 1 procs for 1000 steps with 2000 atoms Performance: 1.225 ns/day, 19.586 hours/ns, 14.182 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.38 | 70.38 | 70.38 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027202 | 0.027202 | 0.027202 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.092492 | 0.092492 | 0.092492 | 0.0 | 0.13 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239428.0 ave 239428 max 239428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239428 Ave neighs/atom = 119.71400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.832215018861, Press = 0.262998469464958 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8391.4971 -8391.4971 -8475.8118 -8475.8118 326.30668 326.30668 23818.654 23818.654 -581.62666 -581.62666 136000 -8386.2949 -8386.2949 -8474.2432 -8474.2432 340.36881 340.36881 23810.442 23810.442 445.88709 445.88709 Loop time of 72.8822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.185 ns/day, 20.245 hours/ns, 13.721 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 | 72.748 | 72.748 | 72.748 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026743 | 0.026743 | 0.026743 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.096244 | 0.096244 | 0.096244 | 0.0 | 0.13 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239258.0 ave 239258 max 239258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239258 Ave neighs/atom = 119.62900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817813517442, Press = 0.416039556226007 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8386.2949 -8386.2949 -8474.2432 -8474.2432 340.36881 340.36881 23810.442 23810.442 445.88709 445.88709 137000 -8390.6833 -8390.6833 -8474.0698 -8474.0698 322.71436 322.71436 23799.776 23799.776 976.16186 976.16186 Loop time of 68.1944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.267 ns/day, 18.943 hours/ns, 14.664 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.065 | 68.065 | 68.065 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027101 | 0.027101 | 0.027101 | 0.0 | 0.04 Output | 4.68e-05 | 4.68e-05 | 4.68e-05 | 0.0 | 0.00 Modify | 0.091457 | 0.091457 | 0.091457 | 0.0 | 0.13 Other | | 0.01119 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239522.0 ave 239522 max 239522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239522 Ave neighs/atom = 119.76100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804851369025, Press = 0.0798765076082177 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8390.6833 -8390.6833 -8474.0698 -8474.0698 322.71436 322.71436 23799.776 23799.776 976.16186 976.16186 138000 -8389.5241 -8389.5241 -8474.9913 -8474.9913 330.76704 330.76704 23848.561 23848.561 -2498.3695 -2498.3695 Loop time of 66.3573 on 1 procs for 1000 steps with 2000 atoms Performance: 1.302 ns/day, 18.433 hours/ns, 15.070 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 | 66.229 | 66.229 | 66.229 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090867 | 0.090867 | 0.090867 | 0.0 | 0.14 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239830.0 ave 239830 max 239830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239830 Ave neighs/atom = 119.91500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.815838462149, Press = 0.287100787130884 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8389.5241 -8389.5241 -8474.9913 -8474.9913 330.76704 330.76704 23848.561 23848.561 -2498.3695 -2498.3695 139000 -8384.9783 -8384.9783 -8474.762 -8474.762 347.47216 347.47216 23792.185 23792.185 1737.7262 1737.7262 Loop time of 66.436 on 1 procs for 1000 steps with 2000 atoms Performance: 1.301 ns/day, 18.454 hours/ns, 15.052 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.307 | 66.307 | 66.307 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026221 | 0.026221 | 0.026221 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091291 | 0.091291 | 0.091291 | 0.0 | 0.14 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238906.0 ave 238906 max 238906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238906 Ave neighs/atom = 119.45300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.827570506342, Press = 0.821809601535514 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8384.9783 -8384.9783 -8474.762 -8474.762 347.47216 347.47216 23792.185 23792.185 1737.7262 1737.7262 140000 -8388.9875 -8388.9875 -8473.3866 -8473.3866 326.63304 326.63304 23788.053 23788.053 1995.563 1995.563 Loop time of 66.8941 on 1 procs for 1000 steps with 2000 atoms Performance: 1.292 ns/day, 18.582 hours/ns, 14.949 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.765 | 66.765 | 66.765 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026522 | 0.026522 | 0.026522 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.090849 | 0.090849 | 0.090849 | 0.0 | 0.14 Other | | 0.01124 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239828.0 ave 239828 max 239828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239828 Ave neighs/atom = 119.91400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.820704967323, Press = -0.337770821474355 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8388.9875 -8388.9875 -8473.3866 -8473.3866 326.63304 326.63304 23788.053 23788.053 1995.563 1995.563 141000 -8387.1411 -8387.1411 -8473.4259 -8473.4259 333.93117 333.93117 23847.357 23847.357 -2087.121 -2087.121 Loop time of 65.6794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.315 ns/day, 18.244 hours/ns, 15.225 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.552 | 65.552 | 65.552 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026004 | 0.026004 | 0.026004 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090018 | 0.090018 | 0.090018 | 0.0 | 0.14 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239812.0 ave 239812 max 239812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239812 Ave neighs/atom = 119.90600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814233350627, Press = 0.26684121232559 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8387.1411 -8387.1411 -8473.4259 -8473.4259 333.93117 333.93117 23847.357 23847.357 -2087.121 -2087.121 142000 -8388.3809 -8388.3809 -8475.9863 -8475.9863 339.04174 339.04174 23806.715 23806.715 495.04778 495.04778 Loop time of 85.4496 on 1 procs for 1000 steps with 2000 atoms Performance: 1.011 ns/day, 23.736 hours/ns, 11.703 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.28 | 85.28 | 85.28 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046952 | 0.046952 | 0.046952 | 0.0 | 0.05 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11124 | 0.11124 | 0.11124 | 0.0 | 0.13 Other | | 0.01126 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238868.0 ave 238868 max 238868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238868 Ave neighs/atom = 119.43400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792430732169, Press = 0.52252329358563 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8388.3809 -8388.3809 -8475.9863 -8475.9863 339.04174 339.04174 23806.715 23806.715 495.04778 495.04778 143000 -8390.0328 -8390.0328 -8473.4756 -8473.4756 322.9322 322.9322 23801.998 23801.998 888.21748 888.21748 Loop time of 92.3067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.936 ns/day, 25.641 hours/ns, 10.833 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.135 | 92.135 | 92.135 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026887 | 0.026887 | 0.026887 | 0.0 | 0.03 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13322 | 0.13322 | 0.13322 | 0.0 | 0.14 Other | | 0.01125 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239390.0 ave 239390 max 239390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239390 Ave neighs/atom = 119.69500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.785866111835, Press = 0.123937096138361 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8390.0328 -8390.0328 -8473.4756 -8473.4756 322.9322 322.9322 23801.998 23801.998 888.21748 888.21748 144000 -8386.6718 -8386.6718 -8471.9704 -8471.9704 330.11411 330.11411 23838.265 23838.265 -1260.5443 -1260.5443 Loop time of 90.045 on 1 procs for 1000 steps with 2000 atoms Performance: 0.960 ns/day, 25.012 hours/ns, 11.106 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.875 | 89.875 | 89.875 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026769 | 0.026769 | 0.026769 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.13156 | 0.13156 | 0.13156 | 0.0 | 0.15 Other | | 0.01149 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239556.0 ave 239556 max 239556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239556 Ave neighs/atom = 119.77800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.775624045265, Press = 0.238567133384457 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8386.6718 -8386.6718 -8471.9704 -8471.9704 330.11411 330.11411 23838.265 23838.265 -1260.5443 -1260.5443 145000 -8391.4707 -8391.4707 -8475.5786 -8475.5786 325.50652 325.50652 23789.875 23789.875 1460.5961 1460.5961 Loop time of 93.7123 on 1 procs for 1000 steps with 2000 atoms Performance: 0.922 ns/day, 26.031 hours/ns, 10.671 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.556 | 93.556 | 93.556 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030272 | 0.030272 | 0.030272 | 0.0 | 0.03 Output | 6.21e-05 | 6.21e-05 | 6.21e-05 | 0.0 | 0.00 Modify | 0.1143 | 0.1143 | 0.1143 | 0.0 | 0.12 Other | | 0.01172 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239116.0 ave 239116 max 239116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239116 Ave neighs/atom = 119.55800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.761672655284, Press = 0.770175851606712 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8391.4707 -8391.4707 -8475.5786 -8475.5786 325.50652 325.50652 23789.875 23789.875 1460.5961 1460.5961 146000 -8387.0257 -8387.0257 -8473.2059 -8473.2059 333.52632 333.52632 23788.551 23788.551 2098.4648 2098.4648 Loop time of 94.2998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.916 ns/day, 26.194 hours/ns, 10.604 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.152 | 94.152 | 94.152 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026876 | 0.026876 | 0.026876 | 0.0 | 0.03 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.097232 | 0.097232 | 0.097232 | 0.0 | 0.10 Other | | 0.02322 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239764.0 ave 239764 max 239764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239764 Ave neighs/atom = 119.88200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.751111506919, Press = -0.207874590213969 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8387.0257 -8387.0257 -8473.2059 -8473.2059 333.52632 333.52632 23788.551 23788.551 2098.4648 2098.4648 147000 -8389.1565 -8389.1565 -8474.4302 -8474.4302 330.01811 330.01811 23851.633 23851.633 -2601.1303 -2601.1303 Loop time of 91.6289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.943 ns/day, 25.452 hours/ns, 10.914 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.466 | 91.466 | 91.466 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046564 | 0.046564 | 0.046564 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.10462 | 0.10462 | 0.10462 | 0.0 | 0.11 Other | | 0.0113 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239610.0 ave 239610 max 239610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239610 Ave neighs/atom = 119.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.737103307277, Press = 0.148682138934032 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8389.1565 -8389.1565 -8474.4302 -8474.4302 330.01811 330.01811 23851.633 23851.633 -2601.1303 -2601.1303 148000 -8386.9143 -8386.9143 -8471.719 -8471.719 328.20303 328.20303 23807.063 23807.063 992.22976 992.22976 Loop time of 86.431 on 1 procs for 1000 steps with 2000 atoms Performance: 1.000 ns/day, 24.009 hours/ns, 11.570 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.255 | 86.255 | 86.255 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026628 | 0.026628 | 0.026628 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11771 | 0.11771 | 0.11771 | 0.0 | 0.14 Other | | 0.03125 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238972.0 ave 238972 max 238972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238972 Ave neighs/atom = 119.48600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726803076289, Press = 0.615513222170276 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8386.9143 -8386.9143 -8471.719 -8471.719 328.20303 328.20303 23807.063 23807.063 992.22976 992.22976 149000 -8388.4824 -8388.4824 -8474.8479 -8474.8479 334.24321 334.24321 23803.089 23803.089 718.52064 718.52064 Loop time of 86.7194 on 1 procs for 1000 steps with 2000 atoms Performance: 0.996 ns/day, 24.089 hours/ns, 11.531 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.59 | 86.59 | 86.59 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026722 | 0.026722 | 0.026722 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091063 | 0.091063 | 0.091063 | 0.0 | 0.11 Other | | 0.01169 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239692.0 ave 239692 max 239692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239692 Ave neighs/atom = 119.84600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.722761534595, Press = 0.135923032263473 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8388.4824 -8388.4824 -8474.8479 -8474.8479 334.24321 334.24321 23803.089 23803.089 718.52064 718.52064 150000 -8389.5805 -8389.5805 -8474.802 -8474.802 329.81628 329.81628 23823.245 23823.245 -750.70439 -750.70439 Loop time of 86.0892 on 1 procs for 1000 steps with 2000 atoms Performance: 1.004 ns/day, 23.914 hours/ns, 11.616 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.9 | 85.9 | 85.9 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06671 | 0.06671 | 0.06671 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.13 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239832.0 ave 239832 max 239832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239832 Ave neighs/atom = 119.91600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723458936517, Press = 0.194853499477796 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8389.5805 -8389.5805 -8474.802 -8474.802 329.81628 329.81628 23823.245 23823.245 -750.70439 -750.70439 151000 -8389.7111 -8389.7111 -8475.5221 -8475.5221 332.09759 332.09759 23806.244 23806.244 358.23227 358.23227 Loop time of 81.0975 on 1 procs for 1000 steps with 2000 atoms Performance: 1.065 ns/day, 22.527 hours/ns, 12.331 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.968 | 80.968 | 80.968 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02654 | 0.02654 | 0.02654 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091323 | 0.091323 | 0.091323 | 0.0 | 0.11 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239134.0 ave 239134 max 239134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239134 Ave neighs/atom = 119.56700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712845507618, Press = 0.302388816599273 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8389.7111 -8389.7111 -8475.5221 -8475.5221 332.09759 332.09759 23806.244 23806.244 358.23227 358.23227 152000 -8386.8884 -8386.8884 -8472.7281 -8472.7281 332.20854 332.20854 23812.404 23812.404 368.81789 368.81789 Loop time of 77.2483 on 1 procs for 1000 steps with 2000 atoms Performance: 1.118 ns/day, 21.458 hours/ns, 12.945 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.079 | 77.079 | 77.079 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026419 | 0.026419 | 0.026419 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.1318 | 0.1318 | 0.1318 | 0.0 | 0.17 Other | | 0.01118 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239408.0 ave 239408 max 239408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239408 Ave neighs/atom = 119.70400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726104423427, Press = 0.102079550683732 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8386.8884 -8386.8884 -8472.7281 -8472.7281 332.20854 332.20854 23812.404 23812.404 368.81789 368.81789 153000 -8388.7957 -8388.7957 -8474.7029 -8474.7029 332.46972 332.46972 23817.718 23817.718 -275.36326 -275.36326 Loop time of 72.162 on 1 procs for 1000 steps with 2000 atoms Performance: 1.197 ns/day, 20.045 hours/ns, 13.858 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.021 | 72.021 | 72.021 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026304 | 0.026304 | 0.026304 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.10323 | 0.10323 | 0.10323 | 0.0 | 0.14 Other | | 0.01129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239568.0 ave 239568 max 239568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239568 Ave neighs/atom = 119.78400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.714728762176, Press = 0.157936607668447 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8388.7957 -8388.7957 -8474.7029 -8474.7029 332.46972 332.46972 23817.718 23817.718 -275.36326 -275.36326 154000 -8391.9693 -8391.9693 -8477.1618 -8477.1618 329.70368 329.70368 23812.299 23812.299 -233.41729 -233.41729 Loop time of 72.2889 on 1 procs for 1000 steps with 2000 atoms Performance: 1.195 ns/day, 20.080 hours/ns, 13.833 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 | 72.158 | 72.158 | 72.158 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026684 | 0.026684 | 0.026684 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.09323 | 0.09323 | 0.09323 | 0.0 | 0.13 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239350.0 ave 239350 max 239350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239350 Ave neighs/atom = 119.67500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.718425026224, Press = 0.279608329537754 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8391.9693 -8391.9693 -8477.1618 -8477.1618 329.70368 329.70368 23812.299 23812.299 -233.41729 -233.41729 155000 -8387.4591 -8387.4591 -8474.5962 -8474.5962 337.22952 337.22952 23801.357 23801.357 833.30098 833.30098 Loop time of 72.0006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.200 ns/day, 20.000 hours/ns, 13.889 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.871 | 71.871 | 71.871 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026459 | 0.026459 | 0.026459 | 0.0 | 0.04 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.091759 | 0.091759 | 0.091759 | 0.0 | 0.13 Other | | 0.01109 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239380.0 ave 239380 max 239380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239380 Ave neighs/atom = 119.69000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.704778898368, Press = 0.258608456562443 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8387.4591 -8387.4591 -8474.5962 -8474.5962 337.22952 337.22952 23801.357 23801.357 833.30098 833.30098 156000 -8388.8095 -8388.8095 -8474.6048 -8474.6048 332.03647 332.03647 23811.175 23811.175 148.52863 148.52863 Loop time of 72.3703 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.103 hours/ns, 13.818 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.241 | 72.241 | 72.241 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026515 | 0.026515 | 0.026515 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091126 | 0.091126 | 0.091126 | 0.0 | 0.13 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239700.0 ave 239700 max 239700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239700 Ave neighs/atom = 119.85000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703546847386, Press = -0.161721311561225 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8388.8095 -8388.8095 -8474.6048 -8474.6048 332.03647 332.03647 23811.175 23811.175 148.52863 148.52863 157000 -8384.2587 -8384.2587 -8470.013 -8470.013 331.87789 331.87789 23858.534 23858.534 -2327.7022 -2327.7022 Loop time of 64.5434 on 1 procs for 1000 steps with 2000 atoms Performance: 1.339 ns/day, 17.929 hours/ns, 15.493 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 | 64.418 | 64.418 | 64.418 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025831 | 0.025831 | 0.025831 | 0.0 | 0.04 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.088621 | 0.088621 | 0.088621 | 0.0 | 0.14 Other | | 0.01085 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239344.0 ave 239344 max 239344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239344 Ave neighs/atom = 119.67200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.716992834544, Press = 0.295062691950503 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8384.2587 -8384.2587 -8470.013 -8470.013 331.87789 331.87789 23858.534 23858.534 -2327.7022 -2327.7022 158000 -8389.2803 -8389.2803 -8471.8714 -8471.8714 319.63609 319.63609 23778.722 23778.722 2719.4432 2719.4432 Loop time of 64.0563 on 1 procs for 1000 steps with 2000 atoms Performance: 1.349 ns/day, 17.793 hours/ns, 15.611 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 | 63.931 | 63.931 | 63.931 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02575 | 0.02575 | 0.02575 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088492 | 0.088492 | 0.088492 | 0.0 | 0.14 Other | | 0.01092 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238788.0 ave 238788 max 238788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238788 Ave neighs/atom = 119.39400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723682700075, Press = 0.5706589856061 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8389.2803 -8389.2803 -8471.8714 -8471.8714 319.63609 319.63609 23778.722 23778.722 2719.4432 2719.4432 159000 -8392.3122 -8392.3122 -8474.8902 -8474.8902 319.58516 319.58516 23801.624 23801.624 763.05632 763.05632 Loop time of 64.6312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.337 ns/day, 17.953 hours/ns, 15.472 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 | 64.506 | 64.506 | 64.506 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025685 | 0.025685 | 0.025685 | 0.0 | 0.04 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.088417 | 0.088417 | 0.088417 | 0.0 | 0.14 Other | | 0.01098 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4137.00 ave 4137 max 4137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240122.0 ave 240122 max 240122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240122 Ave neighs/atom = 120.06100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720782005249, Press = -0.313722399048328 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8392.3122 -8392.3122 -8474.8902 -8474.8902 319.58516 319.58516 23801.624 23801.624 763.05632 763.05632 160000 -8387.0483 -8387.0483 -8475.1304 -8475.1304 340.88707 340.88707 23840.773 23840.773 -1787.7632 -1787.7632 Loop time of 64.15 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.819 hours/ns, 15.588 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 | 64.024 | 64.024 | 64.024 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025718 | 0.025718 | 0.025718 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089124 | 0.089124 | 0.089124 | 0.0 | 0.14 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239444.0 ave 239444 max 239444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239444 Ave neighs/atom = 119.72200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.703703261772, Press = 0.17806261778441 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8387.0483 -8387.0483 -8475.1304 -8475.1304 340.88707 340.88707 23840.773 23840.773 -1787.7632 -1787.7632 161000 -8387.3844 -8387.3844 -8472.1395 -8472.1395 328.01122 328.01122 23810.603 23810.603 562.72859 562.72859 Loop time of 64.1006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.348 ns/day, 17.806 hours/ns, 15.600 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 | 63.976 | 63.976 | 63.976 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025724 | 0.025724 | 0.025724 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088435 | 0.088435 | 0.088435 | 0.0 | 0.14 Other | | 0.01088 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238822.0 ave 238822 max 238822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238822 Ave neighs/atom = 119.41100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.696270151078, Press = 0.276648739881086 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8387.3844 -8387.3844 -8472.1395 -8472.1395 328.01122 328.01122 23810.603 23810.603 562.72859 562.72859 162000 -8382.6971 -8382.6971 -8473.6225 -8473.6225 351.89087 351.89087 23817.42 23817.42 39.850146 39.850146 Loop time of 64.1463 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.818 hours/ns, 15.589 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 | 64.022 | 64.022 | 64.022 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025575 | 0.025575 | 0.025575 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088105 | 0.088105 | 0.088105 | 0.0 | 0.14 Other | | 0.01077 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239438.0 ave 239438 max 239438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239438 Ave neighs/atom = 119.71900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.701576315345, Press = 0.110028084646483 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8382.6971 -8382.6971 -8473.6225 -8473.6225 351.89087 351.89087 23817.42 23817.42 39.850146 39.850146 163000 -8388.5887 -8388.5887 -8473.3144 -8473.3144 327.89716 327.89716 23823.391 23823.391 -562.88921 -562.88921 Loop time of 64.1347 on 1 procs for 1000 steps with 2000 atoms Performance: 1.347 ns/day, 17.815 hours/ns, 15.592 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 | 64.009 | 64.009 | 64.009 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.089331 | 0.089331 | 0.089331 | 0.0 | 0.14 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239492.0 ave 239492 max 239492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239492 Ave neighs/atom = 119.74600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.720727155621, Press = -0.00468819508806074 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8388.5887 -8388.5887 -8473.3144 -8473.3144 327.89716 327.89716 23823.391 23823.391 -562.88921 -562.88921 164000 -8387.3978 -8387.3978 -8472.2552 -8472.2552 328.40684 328.40684 23825.692 23825.692 -511.17868 -511.17868 Loop time of 64.0913 on 1 procs for 1000 steps with 2000 atoms Performance: 1.348 ns/day, 17.803 hours/ns, 15.603 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 | 63.966 | 63.966 | 63.966 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025754 | 0.025754 | 0.025754 | 0.0 | 0.04 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.088154 | 0.088154 | 0.088154 | 0.0 | 0.14 Other | | 0.01095 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239320.0 ave 239320 max 239320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239320 Ave neighs/atom = 119.66000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.723265981741, Press = 0.450405608373766 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8387.3978 -8387.3978 -8472.2552 -8472.2552 328.40684 328.40684 23825.692 23825.692 -511.17868 -511.17868 165000 -8392.5266 -8392.5266 -8477.6301 -8477.6301 329.35925 329.35925 23768.203 23768.203 2709.0833 2709.0833 Loop time of 64.4013 on 1 procs for 1000 steps with 2000 atoms Performance: 1.342 ns/day, 17.889 hours/ns, 15.528 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 | 64.276 | 64.276 | 64.276 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025761 | 0.025761 | 0.025761 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088792 | 0.088792 | 0.088792 | 0.0 | 0.14 Other | | 0.01094 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239274.0 ave 239274 max 239274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239274 Ave neighs/atom = 119.63700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.708918401255, Press = 0.0680045465499947 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8392.5266 -8392.5266 -8477.6301 -8477.6301 329.35925 329.35925 23768.203 23768.203 2709.0833 2709.0833 166000 -8387.8126 -8387.8126 -8473.6853 -8473.6853 332.33592 332.33592 23846.111 23846.111 -2016.1104 -2016.1104 Loop time of 64.0105 on 1 procs for 1000 steps with 2000 atoms Performance: 1.350 ns/day, 17.781 hours/ns, 15.622 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 | 63.887 | 63.887 | 63.887 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025545 | 0.025545 | 0.025545 | 0.0 | 0.04 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.0874 | 0.0874 | 0.0874 | 0.0 | 0.14 Other | | 0.01064 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239934.0 ave 239934 max 239934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239934 Ave neighs/atom = 119.96700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.706172441439, Press = -0.343813587168125 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8387.8126 -8387.8126 -8473.6853 -8473.6853 332.33592 332.33592 23846.111 23846.111 -2016.1104 -2016.1104 167000 -8384.4217 -8384.4217 -8473.4133 -8473.4133 344.40653 344.40653 23835.196 23835.196 -1063.1258 -1063.1258 Loop time of 65.9796 on 1 procs for 1000 steps with 2000 atoms Performance: 1.309 ns/day, 18.328 hours/ns, 15.156 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 | 65.851 | 65.851 | 65.851 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026549 | 0.026549 | 0.026549 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.091152 | 0.091152 | 0.091152 | 0.0 | 0.14 Other | | 0.01115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238826.0 ave 238826 max 238826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238826 Ave neighs/atom = 119.41300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.708161097219, Press = 0.542277022322425 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8384.4217 -8384.4217 -8473.4133 -8473.4133 344.40653 344.40653 23835.196 23835.196 -1063.1258 -1063.1258 168000 -8388.8224 -8388.8224 -8475.367 -8475.367 334.93676 334.93676 23798.525 23798.525 1004.6665 1004.6665 Loop time of 65.638 on 1 procs for 1000 steps with 2000 atoms Performance: 1.316 ns/day, 18.233 hours/ns, 15.235 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 | 65.499 | 65.499 | 65.499 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025667 | 0.025667 | 0.025667 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089189 | 0.089189 | 0.089189 | 0.0 | 0.14 Other | | 0.02427 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239150.0 ave 239150 max 239150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239150 Ave neighs/atom = 119.57500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.726081637897, Press = 0.10171476490492 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8388.8224 -8388.8224 -8475.367 -8475.367 334.93676 334.93676 23798.525 23798.525 1004.6665 1004.6665 169000 -8384.2073 -8384.2073 -8473.1675 -8473.1675 344.28542 344.28542 23831.174 23831.174 -742.3485 -742.3485 Loop time of 62.4312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.384 ns/day, 17.342 hours/ns, 16.018 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 | 62.311 | 62.311 | 62.311 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02463 | 0.02463 | 0.02463 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.085427 | 0.085427 | 0.085427 | 0.0 | 0.14 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239554.0 ave 239554 max 239554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239554 Ave neighs/atom = 119.77700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.742297894358, Press = -0.0393076373097066 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8384.2073 -8384.2073 -8473.1675 -8473.1675 344.28542 344.28542 23831.174 23831.174 -742.3485 -742.3485 170000 -8389.3209 -8389.3209 -8474.7862 -8474.7862 330.75941 330.75941 23826.861 23826.861 -917.1845 -917.1845 Loop time of 62.6862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.413 hours/ns, 15.952 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 | 62.565 | 62.565 | 62.565 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024748 | 0.024748 | 0.024748 | 0.0 | 0.04 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.086112 | 0.086112 | 0.086112 | 0.0 | 0.14 Other | | 0.01039 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239220.0 ave 239220 max 239220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239220 Ave neighs/atom = 119.61000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.762745243303, Press = 0.27307435500307 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8389.3209 -8389.3209 -8474.7862 -8474.7862 330.75941 330.75941 23826.861 23826.861 -917.1845 -917.1845 171000 -8386.4951 -8386.4951 -8472.8483 -8472.8483 334.19552 334.19552 23773.664 23773.664 3100.0895 3100.0895 Loop time of 62.3157 on 1 procs for 1000 steps with 2000 atoms Performance: 1.386 ns/day, 17.310 hours/ns, 16.047 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.195 | 62.195 | 62.195 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024694 | 0.024694 | 0.024694 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.086083 | 0.086083 | 0.086083 | 0.0 | 0.14 Other | | 0.01035 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239002.0 ave 239002 max 239002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239002 Ave neighs/atom = 119.50100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772538091832, Press = 0.257363865739423 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8386.4951 -8386.4951 -8472.8483 -8472.8483 334.19552 334.19552 23773.664 23773.664 3100.0895 3100.0895 172000 -8383.8187 -8383.8187 -8469.6456 -8469.6456 332.15878 332.15878 23840.249 23840.249 -1057.9352 -1057.9352 Loop time of 74.3084 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.641 hours/ns, 13.457 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.17 | 74.17 | 74.17 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027819 | 0.027819 | 0.027819 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10036 | 0.10036 | 0.10036 | 0.0 | 0.14 Other | | 0.01065 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240086.0 ave 240086 max 240086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240086 Ave neighs/atom = 120.04300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.772964013019, Press = -0.607677114650195 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8383.8187 -8383.8187 -8469.6456 -8469.6456 332.15878 332.15878 23840.249 23840.249 -1057.9352 -1057.9352 173000 -8388.931 -8388.931 -8474.2214 -8474.2214 330.08268 330.08268 23837.293 23837.293 -1593.4268 -1593.4268 Loop time of 77.1314 on 1 procs for 1000 steps with 2000 atoms Performance: 1.120 ns/day, 21.425 hours/ns, 12.965 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 | 76.985 | 76.985 | 76.985 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025557 | 0.025557 | 0.025557 | 0.0 | 0.03 Output | 2.57e-05 | 2.57e-05 | 2.57e-05 | 0.0 | 0.00 Modify | 0.11039 | 0.11039 | 0.11039 | 0.0 | 0.14 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239160.0 ave 239160 max 239160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239160 Ave neighs/atom = 119.58000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.790288767109, Press = 0.443853176670625 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8388.931 -8388.931 -8474.2214 -8474.2214 330.08268 330.08268 23837.293 23837.293 -1593.4268 -1593.4268 174000 -8385.4639 -8385.4639 -8473.2917 -8473.2917 339.90268 339.90268 23792.552 23792.552 1817.0327 1817.0327 Loop time of 74.2822 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.634 hours/ns, 13.462 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.134 | 74.134 | 74.134 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025606 | 0.025606 | 0.025606 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.11198 | 0.11198 | 0.11198 | 0.0 | 0.15 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238932.0 ave 238932 max 238932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238932 Ave neighs/atom = 119.46600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809557715713, Press = 0.194391778960498 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8385.4639 -8385.4639 -8473.2917 -8473.2917 339.90268 339.90268 23792.552 23792.552 1817.0327 1817.0327 175000 -8388.2616 -8388.2616 -8472.8208 -8472.8208 327.25312 327.25312 23819.639 23819.639 -231.48651 -231.48651 Loop time of 77.9375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.649 hours/ns, 12.831 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 | 77.794 | 77.794 | 77.794 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025428 | 0.025428 | 0.025428 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.14 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239716.0 ave 239716 max 239716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239716 Ave neighs/atom = 119.85800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.817475634447, Press = -0.127653769178296 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8388.2616 -8388.2616 -8472.8208 -8472.8208 327.25312 327.25312 23819.639 23819.639 -231.48651 -231.48651 176000 -8385.2148 -8385.2148 -8473.0267 -8473.0267 339.84098 339.84098 23841.123 23841.123 -1612.3399 -1612.3399 Loop time of 76.2792 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.189 hours/ns, 13.110 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.153 | 76.153 | 76.153 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02563 | 0.02563 | 0.02563 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.089434 | 0.089434 | 0.089434 | 0.0 | 0.12 Other | | 0.01097 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239204.0 ave 239204 max 239204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239204 Ave neighs/atom = 119.60200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.825481096297, Press = 0.248547871162691 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8385.2148 -8385.2148 -8473.0267 -8473.0267 339.84098 339.84098 23841.123 23841.123 -1612.3399 -1612.3399 177000 -8390.4141 -8390.4141 -8474.5511 -8474.5511 325.61871 325.61871 23761.997 23761.997 3386.2743 3386.2743 Loop time of 77.1862 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.441 hours/ns, 12.956 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.056 | 77.056 | 77.056 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025611 | 0.025611 | 0.025611 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.093569 | 0.093569 | 0.093569 | 0.0 | 0.12 Other | | 0.01085 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238936.0 ave 238936 max 238936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238936 Ave neighs/atom = 119.46800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.831614679101, Press = 0.524513708568399 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8390.4141 -8390.4141 -8474.5511 -8474.5511 325.61871 325.61871 23761.997 23761.997 3386.2743 3386.2743 178000 -8382.7638 -8382.7638 -8471.0215 -8471.0215 341.56662 341.56662 23817.37 23817.37 367.75999 367.75999 Loop time of 77.4996 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.528 hours/ns, 12.903 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.313 | 77.313 | 77.313 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02555 | 0.02555 | 0.02555 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.15 | 0.15 | 0.15 | 0.0 | 0.19 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240216.0 ave 240216 max 240216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240216 Ave neighs/atom = 120.10800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846813200365, Press = -0.534544327269167 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8382.7638 -8382.7638 -8471.0215 -8471.0215 341.56662 341.56662 23817.37 23817.37 367.75999 367.75999 179000 -8388.2999 -8388.2999 -8475.3017 -8475.3017 336.70617 336.70617 23840.537 23840.537 -1860.1273 -1860.1273 Loop time of 76.55 on 1 procs for 1000 steps with 2000 atoms Performance: 1.129 ns/day, 21.264 hours/ns, 13.063 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.405 | 76.405 | 76.405 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025658 | 0.025658 | 0.025658 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10898 | 0.10898 | 0.10898 | 0.0 | 0.14 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239566.0 ave 239566 max 239566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239566 Ave neighs/atom = 119.78300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.856486965282, Press = 0.23829350672378 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8388.2999 -8388.2999 -8475.3017 -8475.3017 336.70617 336.70617 23840.537 23840.537 -1860.1273 -1860.1273 180000 -8386.4617 -8386.4617 -8474.0371 -8474.0371 338.92592 338.92592 23802.182 23802.182 938.79011 938.79011 Loop time of 78.9586 on 1 procs for 1000 steps with 2000 atoms Performance: 1.094 ns/day, 21.933 hours/ns, 12.665 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.812 | 78.812 | 78.812 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046158 | 0.046158 | 0.046158 | 0.0 | 0.06 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.089953 | 0.089953 | 0.089953 | 0.0 | 0.11 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238898.0 ave 238898 max 238898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238898 Ave neighs/atom = 119.44900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.871739743511, Press = 0.312684244539123 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8386.4617 -8386.4617 -8474.0371 -8474.0371 338.92592 338.92592 23802.182 23802.182 938.79011 938.79011 181000 -8389.645 -8389.645 -8474.557 -8474.557 328.6182 328.6182 23799.861 23799.861 917.54132 917.54132 Loop time of 77.5285 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.536 hours/ns, 12.898 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.403 | 77.403 | 77.403 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025726 | 0.025726 | 0.025726 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089174 | 0.089174 | 0.089174 | 0.0 | 0.12 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239768.0 ave 239768 max 239768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239768 Ave neighs/atom = 119.88400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.86820076629, Press = -0.0747488360313108 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8389.645 -8389.645 -8474.557 -8474.557 328.6182 328.6182 23799.861 23799.861 917.54132 917.54132 182000 -8388.4492 -8388.4492 -8474.3791 -8474.3791 332.55761 332.55761 23864.819 23864.819 -3533.9726 -3533.9726 Loop time of 79.0223 on 1 procs for 1000 steps with 2000 atoms Performance: 1.093 ns/day, 21.951 hours/ns, 12.655 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 | 78.856 | 78.856 | 78.856 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025634 | 0.025634 | 0.025634 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12974 | 0.12974 | 0.12974 | 0.0 | 0.16 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239616.0 ave 239616 max 239616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239616 Ave neighs/atom = 119.80800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.870818495702, Press = -0.0989412489920624 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8388.4492 -8388.4492 -8474.3791 -8474.3791 332.55761 332.55761 23864.819 23864.819 -3533.9726 -3533.9726 183000 -8386.7014 -8386.7014 -8472.1824 -8472.1824 330.8205 330.8205 23794.422 23794.422 1689.5026 1689.5026 Loop time of 76.8087 on 1 procs for 1000 steps with 2000 atoms Performance: 1.125 ns/day, 21.336 hours/ns, 13.019 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.683 | 76.683 | 76.683 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025883 | 0.025883 | 0.025883 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089048 | 0.089048 | 0.089048 | 0.0 | 0.12 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238634.0 ave 238634 max 238634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238634 Ave neighs/atom = 119.31700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.868495057522, Press = 0.911959123673502 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8386.7014 -8386.7014 -8472.1824 -8472.1824 330.8205 330.8205 23794.422 23794.422 1689.5026 1689.5026 184000 -8390.3099 -8390.3099 -8476.4277 -8476.4277 333.28489 333.28489 23787.014 23787.014 1677.5254 1677.5254 Loop time of 78.6903 on 1 procs for 1000 steps with 2000 atoms Performance: 1.098 ns/day, 21.858 hours/ns, 12.708 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.538 | 78.538 | 78.538 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025765 | 0.025765 | 0.025765 | 0.0 | 0.03 Output | 6.81e-05 | 6.81e-05 | 6.81e-05 | 0.0 | 0.00 Modify | 0.11472 | 0.11472 | 0.11472 | 0.0 | 0.15 Other | | 0.01124 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239740.0 ave 239740 max 239740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239740 Ave neighs/atom = 119.87000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.858898769646, Press = -0.139572821635497 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8390.3099 -8390.3099 -8476.4277 -8476.4277 333.28489 333.28489 23787.014 23787.014 1677.5254 1677.5254 185000 -8387.7201 -8387.7201 -8473.4127 -8473.4127 331.63917 331.63917 23848.692 23848.692 -2207.2608 -2207.2608 Loop time of 78.0198 on 1 procs for 1000 steps with 2000 atoms Performance: 1.107 ns/day, 21.672 hours/ns, 12.817 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.869 | 77.869 | 77.869 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025351 | 0.025351 | 0.025351 | 0.0 | 0.03 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.10906 | 0.10906 | 0.10906 | 0.0 | 0.14 Other | | 0.01613 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239662.0 ave 239662 max 239662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239662 Ave neighs/atom = 119.83100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852367186653, Press = 0.0765309489161774 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -8387.7201 -8387.7201 -8473.4127 -8473.4127 331.63917 331.63917 23848.692 23848.692 -2207.2608 -2207.2608 186000 -8388.7606 -8388.7606 -8474.3641 -8474.3641 331.29408 331.29408 23800.424 23800.424 904.21519 904.21519 Loop time of 76.1026 on 1 procs for 1000 steps with 2000 atoms Performance: 1.135 ns/day, 21.140 hours/ns, 13.140 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.933 | 75.933 | 75.933 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045788 | 0.045788 | 0.045788 | 0.0 | 0.06 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.092476 | 0.092476 | 0.092476 | 0.0 | 0.12 Other | | 0.031 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239036.0 ave 239036 max 239036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239036 Ave neighs/atom = 119.51800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.852588887713, Press = 0.425775684208299 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -8388.7606 -8388.7606 -8474.3641 -8474.3641 331.29408 331.29408 23800.424 23800.424 904.21519 904.21519 187000 -8385.0383 -8385.0383 -8471.1547 -8471.1547 333.27947 333.27947 23803.373 23803.373 1195.3352 1195.3352 Loop time of 75.9297 on 1 procs for 1000 steps with 2000 atoms Performance: 1.138 ns/day, 21.092 hours/ns, 13.170 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.803 | 75.803 | 75.803 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025415 | 0.025415 | 0.025415 | 0.0 | 0.03 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090521 | 0.090521 | 0.090521 | 0.0 | 0.12 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239622.0 ave 239622 max 239622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239622 Ave neighs/atom = 119.81100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863329479005, Press = -0.067746443385752 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -8385.0383 -8385.0383 -8471.1547 -8471.1547 333.27947 333.27947 23803.373 23803.373 1195.3352 1195.3352 188000 -8387.7939 -8387.7939 -8472.7672 -8472.7672 328.85543 328.85543 23844.669 23844.669 -1950.8001 -1950.8001 Loop time of 77.4071 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.502 hours/ns, 12.919 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 | 77.241 | 77.241 | 77.241 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02572 | 0.02572 | 0.02572 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.12915 | 0.12915 | 0.12915 | 0.0 | 0.17 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239618.0 ave 239618 max 239618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239618 Ave neighs/atom = 119.80900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855444009106, Press = -0.0380243218913732 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -8387.7939 -8387.7939 -8472.7672 -8472.7672 328.85543 328.85543 23844.669 23844.669 -1950.8001 -1950.8001 189000 -8392.2923 -8392.2923 -8477.5062 -8477.5062 329.78649 329.78649 23804.783 23804.783 163.06963 163.06963 Loop time of 75.7234 on 1 procs for 1000 steps with 2000 atoms Performance: 1.141 ns/day, 21.034 hours/ns, 13.206 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.557 | 75.557 | 75.557 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025842 | 0.025842 | 0.025842 | 0.0 | 0.03 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.12923 | 0.12923 | 0.12923 | 0.0 | 0.17 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238952.0 ave 238952 max 238952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238952 Ave neighs/atom = 119.47600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.848912629244, Press = 0.748221666643017 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -8392.2923 -8392.2923 -8477.5062 -8477.5062 329.78649 329.78649 23804.783 23804.783 163.06963 163.06963 190000 -8386.9421 -8386.9421 -8474.6677 -8474.6677 339.50738 339.50738 23775.047 23775.047 2806.0691 2806.0691 Loop time of 75.8772 on 1 procs for 1000 steps with 2000 atoms Performance: 1.139 ns/day, 21.077 hours/ns, 13.179 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.728 | 75.728 | 75.728 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 0.03 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.15 Other | | 0.01087 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239494.0 ave 239494 max 239494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239494 Ave neighs/atom = 119.74700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840915274676, Press = -0.100968725488349 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -8386.9421 -8386.9421 -8474.6677 -8474.6677 339.50738 339.50738 23775.047 23775.047 2806.0691 2806.0691 191000 -8387.5896 -8387.5896 -8473.6814 -8473.6814 333.18446 333.18446 23837.95 23837.95 -1508.5388 -1508.5388 Loop time of 77.7277 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.591 hours/ns, 12.865 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.542 | 77.542 | 77.542 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025544 | 0.025544 | 0.025544 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.14884 | 0.14884 | 0.14884 | 0.0 | 0.19 Other | | 0.01076 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239930.0 ave 239930 max 239930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239930 Ave neighs/atom = 119.96500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.834571762845, Press = 0.0604901796536468 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -8387.5896 -8387.5896 -8473.6814 -8473.6814 333.18446 333.18446 23837.95 23837.95 -1508.5388 -1508.5388 192000 -8389.7697 -8389.7697 -8476.3024 -8476.3024 334.89069 334.89069 23810.597 23810.597 -62.221222 -62.221222 Loop time of 75.4133 on 1 procs for 1000 steps with 2000 atoms Performance: 1.146 ns/day, 20.948 hours/ns, 13.260 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.239 | 75.239 | 75.239 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025351 | 0.025351 | 0.025351 | 0.0 | 0.03 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.13848 | 0.13848 | 0.13848 | 0.0 | 0.18 Other | | 0.01075 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239042.0 ave 239042 max 239042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239042 Ave neighs/atom = 119.52100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.841167373213, Press = 0.353055662745509 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -8389.7697 -8389.7697 -8476.3024 -8476.3024 334.89069 334.89069 23810.597 23810.597 -62.221222 -62.221222 193000 -8385.8398 -8385.8398 -8473.5854 -8473.5854 339.58447 339.58447 23791.624 23791.624 1811.7429 1811.7429 Loop time of 76.5179 on 1 procs for 1000 steps with 2000 atoms Performance: 1.129 ns/day, 21.255 hours/ns, 13.069 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.363 | 76.363 | 76.363 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055423 | 0.055423 | 0.055423 | 0.0 | 0.07 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088944 | 0.088944 | 0.088944 | 0.0 | 0.12 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239294.0 ave 239294 max 239294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239294 Ave neighs/atom = 119.64700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.840494709815, Press = 0.0283482880737332 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -8385.8398 -8385.8398 -8473.5854 -8473.5854 339.58447 339.58447 23791.624 23791.624 1811.7429 1811.7429 194000 -8388.8314 -8388.8314 -8473.3647 -8473.3647 327.15267 327.15267 23844.64 23844.64 -1930.4476 -1930.4476 Loop time of 77.0618 on 1 procs for 1000 steps with 2000 atoms Performance: 1.121 ns/day, 21.406 hours/ns, 12.977 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.916 | 76.916 | 76.916 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025462 | 0.025462 | 0.025462 | 0.0 | 0.03 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.089008 | 0.089008 | 0.089008 | 0.0 | 0.12 Other | | 0.03102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133.00 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239786.0 ave 239786 max 239786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239786 Ave neighs/atom = 119.89300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.846664006301, Press = -0.0460792778521493 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -8388.8314 -8388.8314 -8473.3647 -8473.3647 327.15267 327.15267 23844.64 23844.64 -1930.4476 -1930.4476 195000 -8388.2066 -8388.2066 -8472.722 -8472.722 327.08324 327.08324 23816.1 23816.1 37.191468 37.191468 Loop time of 77.4954 on 1 procs for 1000 steps with 2000 atoms Performance: 1.115 ns/day, 21.526 hours/ns, 12.904 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 | 77.347 | 77.347 | 77.347 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045886 | 0.045886 | 0.045886 | 0.0 | 0.06 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.090993 | 0.090993 | 0.090993 | 0.0 | 0.12 Other | | 0.01141 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238888.0 ave 238888 max 238888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238888 Ave neighs/atom = 119.44400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.855905278254, Press = 0.567215438809141 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -8388.2066 -8388.2066 -8472.722 -8472.722 327.08324 327.08324 23816.1 23816.1 37.191468 37.191468 196000 -8390.385 -8390.385 -8477.2451 -8477.2451 336.15764 336.15764 23779.658 23779.658 2097.2067 2097.2067 Loop time of 76.9729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.122 ns/day, 21.381 hours/ns, 12.992 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.827 | 76.827 | 76.827 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025442 | 0.025442 | 0.025442 | 0.0 | 0.03 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.10912 | 0.10912 | 0.10912 | 0.0 | 0.14 Other | | 0.01086 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239410.0 ave 239410 max 239410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239410 Ave neighs/atom = 119.70500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.859535456377, Press = -0.0248502680199855 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -8390.385 -8390.385 -8477.2451 -8477.2451 336.15764 336.15764 23779.658 23779.658 2097.2067 2097.2067 197000 -8386.9247 -8386.9247 -8473.6416 -8473.6416 335.6035 335.6035 23849.022 23849.022 -2190.9257 -2190.9257 Loop time of 77.8616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.110 ns/day, 21.628 hours/ns, 12.843 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.716 | 77.716 | 77.716 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025204 | 0.025204 | 0.025204 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.10852 | 0.10852 | 0.10852 | 0.0 | 0.14 Other | | 0.01203 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239784.0 ave 239784 max 239784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239784 Ave neighs/atom = 119.89200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.860350398108, Press = -0.0115877428175158 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -8386.9247 -8386.9247 -8473.6416 -8473.6416 335.6035 335.6035 23849.022 23849.022 -2190.9257 -2190.9257 198000 -8390.0277 -8390.0277 -8474.1645 -8474.1645 325.61817 325.61817 23810.749 23810.749 141.82681 141.82681 Loop time of 77.3853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.496 hours/ns, 12.922 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.238 | 77.238 | 77.238 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025588 | 0.025588 | 0.025588 | 0.0 | 0.03 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.14 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238810.0 ave 238810 max 238810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238810 Ave neighs/atom = 119.40500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864551335153, Press = 0.405228261389851 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -8390.0277 -8390.0277 -8474.1645 -8474.1645 325.61817 325.61817 23810.749 23810.749 141.82681 141.82681 199000 -8382.1487 -8382.1487 -8471.6731 -8471.6731 346.46869 346.46869 23806.06 23806.06 1112.7735 1112.7735 Loop time of 78.275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.104 ns/day, 21.743 hours/ns, 12.775 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.149 | 78.149 | 78.149 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025449 | 0.025449 | 0.025449 | 0.0 | 0.03 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089343 | 0.089343 | 0.089343 | 0.0 | 0.11 Other | | 0.01081 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239404.0 ave 239404 max 239404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239404 Ave neighs/atom = 119.70200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.87762673687, Press = -0.000866618454427362 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -8382.1487 -8382.1487 -8471.6731 -8471.6731 346.46869 346.46869 23806.06 23806.06 1112.7735 1112.7735 200000 -8390.3981 -8390.3981 -8476.2701 -8476.2701 332.33362 332.33362 23836.252 23836.252 -1805.2958 -1805.2958 Loop time of 72.8142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.187 ns/day, 20.226 hours/ns, 13.734 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.689 | 72.689 | 72.689 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 0.03 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.088718 | 0.088718 | 0.088718 | 0.0 | 0.12 Other | | 0.01072 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239712.0 ave 239712 max 239712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239712 Ave neighs/atom = 119.85600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.882510273082, Press = 0.0403246520334308 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -8390.3981 -8390.3981 -8476.2701 -8476.2701 332.33362 332.33362 23836.252 23836.252 -1805.2958 -1805.2958 201000 -8386.2289 -8386.2289 -8473.2626 -8473.2626 336.82919 336.82919 23812.551 23812.551 277.21057 277.21057 Loop time of 76.3092 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.197 hours/ns, 13.105 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.183 | 76.183 | 76.183 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026042 | 0.026042 | 0.026042 | 0.0 | 0.03 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088961 | 0.088961 | 0.088961 | 0.0 | 0.12 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238924.0 ave 238924 max 238924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238924 Ave neighs/atom = 119.46200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.883202373275, Press = 0.482221706325335 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -8386.2289 -8386.2289 -8473.2626 -8473.2626 336.82919 336.82919 23812.551 23812.551 277.21057 277.21057 202000 -8390.6058 -8390.6058 -8475.1424 -8475.1424 327.1655 327.1655 23762.626 23762.626 3294.5879 3294.5879 Loop time of 73.1581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.181 ns/day, 20.322 hours/ns, 13.669 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.019 | 73.019 | 73.019 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.10261 | 0.10261 | 0.10261 | 0.0 | 0.14 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239610.0 ave 239610 max 239610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239610 Ave neighs/atom = 119.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885877120912, Press = -0.16944067784448 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -8390.6058 -8390.6058 -8475.1424 -8475.1424 327.1655 327.1655 23762.626 23762.626 3294.5879 3294.5879 203000 -8387.9805 -8387.9805 -8473.8156 -8473.8156 332.1907 332.1907 23857.973 23857.973 -2996.3793 -2996.3793 Loop time of 80.6247 on 1 procs for 1000 steps with 2000 atoms Performance: 1.072 ns/day, 22.396 hours/ns, 12.403 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.498 | 80.498 | 80.498 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025472 | 0.025472 | 0.025472 | 0.0 | 0.03 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.089865 | 0.089865 | 0.089865 | 0.0 | 0.11 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240140.0 ave 240140 max 240140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240140 Ave neighs/atom = 120.07000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897223448448, Press = -0.122053765194356 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -8387.9805 -8387.9805 -8473.8156 -8473.8156 332.1907 332.1907 23857.973 23857.973 -2996.3793 -2996.3793 204000 -8389.5034 -8389.5034 -8474.7665 -8474.7665 329.97699 329.97699 23815.489 23815.489 -242.99394 -242.99394 Loop time of 78.1237 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.701 hours/ns, 12.800 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.967 | 77.967 | 77.967 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025527 | 0.025527 | 0.025527 | 0.0 | 0.03 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.15 Other | | 0.01082 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238724.0 ave 238724 max 238724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238724 Ave neighs/atom = 119.36200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.907909089734, Press = 0.414191485679288 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -8389.5034 -8389.5034 -8474.7665 -8474.7665 329.97699 329.97699 23815.489 23815.489 -242.99394 -242.99394 205000 -8385.3568 -8385.3568 -8473.1541 -8473.1541 339.78474 339.78474 23797.517 23797.517 1448.3424 1448.3424 Loop time of 76.2156 on 1 procs for 1000 steps with 2000 atoms Performance: 1.134 ns/day, 21.171 hours/ns, 13.121 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.07 | 76.07 | 76.07 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025438 | 0.025438 | 0.025438 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.08903 | 0.08903 | 0.08903 | 0.0 | 0.12 Other | | 0.03088 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239410.0 ave 239410 max 239410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239410 Ave neighs/atom = 119.70500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.925193517791, Press = 0.0578774669692027 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -8385.3568 -8385.3568 -8473.1541 -8473.1541 339.78474 339.78474 23797.517 23797.517 1448.3424 1448.3424 206000 -8386.3064 -8386.3064 -8472.6958 -8472.6958 334.33582 334.33582 23840.62 23840.62 -1581.5285 -1581.5285 Loop time of 78.2755 on 1 procs for 1000 steps with 2000 atoms Performance: 1.104 ns/day, 21.743 hours/ns, 12.775 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.129 | 78.129 | 78.129 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025566 | 0.025566 | 0.025566 | 0.0 | 0.03 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.1097 | 0.1097 | 0.1097 | 0.0 | 0.14 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4136.00 ave 4136 max 4136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239694.0 ave 239694 max 239694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239694 Ave neighs/atom = 119.84700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92762400535, Press = -0.0145601975929573 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -8386.3064 -8386.3064 -8472.6958 -8472.6958 334.33582 334.33582 23840.62 23840.62 -1581.5285 -1581.5285 207000 -8390.3954 -8390.3954 -8475.8871 -8475.8871 330.86163 330.86163 23812.046 23812.046 -115.20479 -115.20479 Loop time of 79.155 on 1 procs for 1000 steps with 2000 atoms Performance: 1.092 ns/day, 21.988 hours/ns, 12.633 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.01 | 79.01 | 79.01 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025366 | 0.025366 | 0.025366 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10862 | 0.10862 | 0.10862 | 0.0 | 0.14 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239030.0 ave 239030 max 239030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239030 Ave neighs/atom = 119.51500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.921035062301, Press = 0.46523490395219 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -8390.3954 -8390.3954 -8475.8871 -8475.8871 330.86163 330.86163 23812.046 23812.046 -115.20479 -115.20479 208000 -8386.1407 -8386.1407 -8473.2156 -8473.2156 336.98872 336.98872 23777.211 23777.211 2912.0545 2912.0545 Loop time of 76.6554 on 1 procs for 1000 steps with 2000 atoms Performance: 1.127 ns/day, 21.293 hours/ns, 13.045 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.53 | 76.53 | 76.53 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025338 | 0.025338 | 0.025338 | 0.0 | 0.03 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.088891 | 0.088891 | 0.088891 | 0.0 | 0.12 Other | | 0.01077 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239314.0 ave 239314 max 239314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239314 Ave neighs/atom = 119.65700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.910653921522, Press = -0.0104136556817943 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -8386.1407 -8386.1407 -8473.2156 -8473.2156 336.98872 336.98872 23777.211 23777.211 2912.0545 2912.0545 209000 -8389.5395 -8389.5395 -8474.3052 -8474.3052 328.05184 328.05184 23866.17 23866.17 -3586.0482 -3586.0482 Loop time of 77.7201 on 1 procs for 1000 steps with 2000 atoms Performance: 1.112 ns/day, 21.589 hours/ns, 12.867 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 | 77.507 | 77.507 | 77.507 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045277 | 0.045277 | 0.045277 | 0.0 | 0.06 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.15706 | 0.15706 | 0.15706 | 0.0 | 0.20 Other | | 0.01069 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240040.0 ave 240040 max 240040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240040 Ave neighs/atom = 120.02000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911292986818, Press = -0.26782460556121 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -8389.5395 -8389.5395 -8474.3052 -8474.3052 328.05184 328.05184 23866.17 23866.17 -3586.0482 -3586.0482 210000 -8387.4129 -8387.4129 -8473.3716 -8473.3716 332.66906 332.66906 23820.903 23820.903 -327.02494 -327.02494 Loop time of 76.0513 on 1 procs for 1000 steps with 2000 atoms Performance: 1.136 ns/day, 21.125 hours/ns, 13.149 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.926 | 75.926 | 75.926 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 0.03 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.089006 | 0.089006 | 0.089006 | 0.0 | 0.12 Other | | 0.01078 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238606.0 ave 238606 max 238606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238606 Ave neighs/atom = 119.30300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912704027549, Press = 0.48562870068218 Setting up Verlet run ... Unit style : metal Current step : 210000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -8387.4129 -8387.4129 -8473.3716 -8473.3716 332.66906 332.66906 23820.903 23820.903 -327.02494 -327.02494 211000 -8389.5287 -8389.5287 -8475.5166 -8475.5166 332.78211 332.78211 23796.308 23796.308 1092.2739 1092.2739 Loop time of 76.3693 on 1 procs for 1000 steps with 2000 atoms Performance: 1.131 ns/day, 21.214 hours/ns, 13.094 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.245 | 76.245 | 76.245 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025306 | 0.025306 | 0.025306 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088628 | 0.088628 | 0.088628 | 0.0 | 0.12 Other | | 0.01074 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239190.0 ave 239190 max 239190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239190 Ave neighs/atom = 119.59500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91714890956, Press = 0.169464394739475 Setting up Verlet run ... Unit style : metal Current step : 211000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -8389.5287 -8389.5287 -8475.5166 -8475.5166 332.78211 332.78211 23796.308 23796.308 1092.2739 1092.2739 212000 -8385.7482 -8385.7482 -8473.4983 -8473.4983 339.60202 339.60202 23824.245 23824.245 -525.59667 -525.59667 Loop time of 76.354 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.209 hours/ns, 13.097 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.208 | 76.208 | 76.208 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025461 | 0.025461 | 0.025461 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.14 Other | | 0.0108 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239630.0 ave 239630 max 239630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239630 Ave neighs/atom = 119.81500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91311539494, Press = -0.0472646207349 Setting up Verlet run ... Unit style : metal Current step : 212000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -8385.7482 -8385.7482 -8473.4983 -8473.4983 339.60202 339.60202 23824.245 23824.245 -525.59667 -525.59667 213000 -8389.4241 -8389.4241 -8474.882 -8474.882 330.73101 330.73101 23830.45 23830.45 -1149.0679 -1149.0679 Loop time of 76.6752 on 1 procs for 1000 steps with 2000 atoms Performance: 1.127 ns/day, 21.299 hours/ns, 13.042 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.549 | 76.549 | 76.549 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02541 | 0.02541 | 0.02541 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089392 | 0.089392 | 0.089392 | 0.0 | 0.12 Other | | 0.01089 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239470.0 ave 239470 max 239470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239470 Ave neighs/atom = 119.73500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.90152720096, Press = 0.236532011239955 Setting up Verlet run ... Unit style : metal Current step : 213000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -8389.4241 -8389.4241 -8474.882 -8474.882 330.73101 330.73101 23830.45 23830.45 -1149.0679 -1149.0679 214000 -8385.7905 -8385.7905 -8471.9238 -8471.9238 333.34455 333.34455 23777.785 23777.785 3017.3394 3017.3394 Loop time of 72.346 on 1 procs for 1000 steps with 2000 atoms Performance: 1.194 ns/day, 20.096 hours/ns, 13.822 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.206 | 72.206 | 72.206 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 0.04 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.10355 | 0.10355 | 0.10355 | 0.0 | 0.14 Other | | 0.01126 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239022.0 ave 239022 max 239022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239022 Ave neighs/atom = 119.51100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889947197738, Press = 0.288062261255941 Setting up Verlet run ... Unit style : metal Current step : 214000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -8385.7905 -8385.7905 -8471.9238 -8471.9238 333.34455 333.34455 23777.785 23777.785 3017.3394 3017.3394 215000 -8386.3593 -8386.3593 -8473.2458 -8473.2458 336.25983 336.25983 23828.302 23828.302 -762.88899 -762.88899 Loop time of 69.2458 on 1 procs for 1000 steps with 2000 atoms Performance: 1.248 ns/day, 19.235 hours/ns, 14.441 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.122 | 69.122 | 69.122 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 0.04 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.088031 | 0.088031 | 0.088031 | 0.0 | 0.13 Other | | 0.01078 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240106.0 ave 240106 max 240106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240106 Ave neighs/atom = 120.05300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89558329727, Press = -0.303688690476271 Setting up Verlet run ... Unit style : metal Current step : 215000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -8386.3593 -8386.3593 -8473.2458 -8473.2458 336.25983 336.25983 23828.302 23828.302 -762.88899 -762.88899 216000 -8388.1579 -8388.1579 -8473.2753 -8473.2753 329.41298 329.41298 23850.21 23850.21 -2291.7736 -2291.7736 Loop time of 73.8204 on 1 procs for 1000 steps with 2000 atoms Performance: 1.170 ns/day, 20.506 hours/ns, 13.546 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.675 | 73.675 | 73.675 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025297 | 0.025297 | 0.025297 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.10914 | 0.10914 | 0.10914 | 0.0 | 0.15 Other | | 0.01079 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239094.0 ave 239094 max 239094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239094 Ave neighs/atom = 119.54700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897268253222, Press = 0.290630080170815 Setting up Verlet run ... Unit style : metal Current step : 216000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -8388.1579 -8388.1579 -8473.2753 -8473.2753 329.41298 329.41298 23850.21 23850.21 -2291.7736 -2291.7736 217000 -8385.2999 -8385.2999 -8472.7566 -8472.7566 338.46659 338.46659 23793.746 23793.746 1753.5848 1753.5848 Loop time of 75.362 on 1 procs for 1000 steps with 2000 atoms Performance: 1.146 ns/day, 20.934 hours/ns, 13.269 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.237 | 75.237 | 75.237 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025509 | 0.025509 | 0.025509 | 0.0 | 0.03 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.088198 | 0.088198 | 0.088198 | 0.0 | 0.12 Other | | 0.01101 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4124.00 ave 4124 max 4124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238742.0 ave 238742 max 238742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238742 Ave neighs/atom = 119.37100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89637189714, Press = 0.280558795612929 Setting up Verlet run ... Unit style : metal Current step : 217000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -8385.2999 -8385.2999 -8472.7566 -8472.7566 338.46659 338.46659 23793.746 23793.746 1753.5848 1753.5848 218000 -8389.1656 -8389.1656 -8476.0261 -8476.0261 336.15893 336.15893 23808.873 23808.873 199.95169 199.95169 Loop time of 75.5712 on 1 procs for 1000 steps with 2000 atoms Performance: 1.143 ns/day, 20.992 hours/ns, 13.233 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.442 | 75.442 | 75.442 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 0.03 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.089259 | 0.089259 | 0.089259 | 0.0 | 0.12 Other | | 0.01395 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239582.0 ave 239582 max 239582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239582 Ave neighs/atom = 119.79100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.897826236181, Press = 0.00816151466125116 Setting up Verlet run ... Unit style : metal Current step : 218000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -8389.1656 -8389.1656 -8476.0261 -8476.0261 336.15893 336.15893 23808.873 23808.873 199.95169 199.95169 219000 -8391.0029 -8391.0029 -8475.4104 -8475.4104 326.66551 326.66551 23817.156 23817.156 -429.79541 -429.79541 Loop time of 75.4616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.145 ns/day, 20.962 hours/ns, 13.252 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.335 | 75.335 | 75.335 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026703 | 0.026703 | 0.026703 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.089193 | 0.089193 | 0.089193 | 0.0 | 0.12 Other | | 0.01083 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239384.0 ave 239384 max 239384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239384 Ave neighs/atom = 119.69200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.89905092147, Press = 0.166823426196959 Setting up Verlet run ... Unit style : metal Current step : 219000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -8391.0029 -8391.0029 -8475.4104 -8475.4104 326.66551 326.66551 23817.156 23817.156 -429.79541 -429.79541 220000 -8387.3117 -8387.3117 -8474.0608 -8474.0608 335.72818 335.72818 23815.909 23815.909 1.5727939 1.5727939 Loop time of 69.7638 on 1 procs for 1000 steps with 2000 atoms Performance: 1.238 ns/day, 19.379 hours/ns, 14.334 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.598 | 69.598 | 69.598 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046571 | 0.046571 | 0.046571 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088745 | 0.088745 | 0.088745 | 0.0 | 0.13 Other | | 0.03081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239300.0 ave 239300 max 239300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239300 Ave neighs/atom = 119.65000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894661650761, Press = 0.119645987537432 Setting up Verlet run ... Unit style : metal Current step : 220000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -8387.3117 -8387.3117 -8474.0608 -8474.0608 335.72818 335.72818 23815.909 23815.909 1.5727939 1.5727939 221000 -8389.9376 -8389.9376 -8472.8393 -8472.8393 320.838 320.838 23812.149 23812.149 322.94224 322.94224 Loop time of 67.4364 on 1 procs for 1000 steps with 2000 atoms Performance: 1.281 ns/day, 18.732 hours/ns, 14.829 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 | 67.312 | 67.312 | 67.312 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025183 | 0.025183 | 0.025183 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.088297 | 0.088297 | 0.088297 | 0.0 | 0.13 Other | | 0.01068 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239488.0 ave 239488 max 239488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239488 Ave neighs/atom = 119.74400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.881223829012, Press = 0.067074087607395 Setting up Verlet run ... Unit style : metal Current step : 221000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -8389.9376 -8389.9376 -8472.8393 -8472.8393 320.838 320.838 23812.149 23812.149 322.94224 322.94224 222000 -8387.0786 -8387.0786 -8473.3992 -8473.3992 334.0695 334.0695 23825.813 23825.813 -675.46444 -675.46444 Loop time of 72.3279 on 1 procs for 1000 steps with 2000 atoms Performance: 1.195 ns/day, 20.091 hours/ns, 13.826 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.203 | 72.203 | 72.203 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02549 | 0.02549 | 0.02549 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089149 | 0.089149 | 0.089149 | 0.0 | 0.12 Other | | 0.01067 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239486.0 ave 239486 max 239486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239486 Ave neighs/atom = 119.74300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.878137210004, Press = 0.109259605868611 Setting up Verlet run ... Unit style : metal Current step : 222000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -8387.0786 -8387.0786 -8473.3992 -8473.3992 334.0695 334.0695 23825.813 23825.813 -675.46444 -675.46444 223000 -8391.5261 -8391.5261 -8474.9859 -8474.9859 322.99814 322.99814 23800.717 23800.717 652.552 652.552 Loop time of 71.0215 on 1 procs for 1000 steps with 2000 atoms Performance: 1.217 ns/day, 19.728 hours/ns, 14.080 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 | 70.876 | 70.876 | 70.876 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 0.04 Output | 7.07e-05 | 7.07e-05 | 7.07e-05 | 0.0 | 0.00 Modify | 0.10919 | 0.10919 | 0.10919 | 0.0 | 0.15 Other | | 0.01101 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239354.0 ave 239354 max 239354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239354 Ave neighs/atom = 119.67700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.863544094867, Press = 0.232390603258962 Setting up Verlet run ... Unit style : metal Current step : 223000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -8391.5261 -8391.5261 -8474.9859 -8474.9859 322.99814 322.99814 23800.717 23800.717 652.552 652.552 224000 -8388.495 -8388.495 -8472.4612 -8472.4612 324.95792 324.95792 23795.588 23795.588 1403.4221 1403.4221 Loop time of 71.0391 on 1 procs for 1000 steps with 2000 atoms Performance: 1.216 ns/day, 19.733 hours/ns, 14.077 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.893 | 70.893 | 70.893 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025813 | 0.025813 | 0.025813 | 0.0 | 0.04 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.15 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239472.0 ave 239472 max 239472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239472 Ave neighs/atom = 119.73600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.869624307311, Press = -0.111416118821011 Setting up Verlet run ... Unit style : metal Current step : 224000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -8388.495 -8388.495 -8472.4612 -8472.4612 324.95792 324.95792 23795.588 23795.588 1403.4221 1403.4221 225000 -8382.8304 -8382.8304 -8470.6974 -8470.6974 340.05464 340.05464 23867.013 23867.013 -3015.2945 -3015.2945 Loop time of 70.0561 on 1 procs for 1000 steps with 2000 atoms Performance: 1.233 ns/day, 19.460 hours/ns, 14.274 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.881 | 69.881 | 69.881 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025577 | 0.025577 | 0.025577 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.13891 | 0.13891 | 0.13891 | 0.0 | 0.20 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239796.0 ave 239796 max 239796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239796 Ave neighs/atom = 119.89800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.880454308792, Press = 0.0544781094581991 Setting up Verlet run ... Unit style : metal Current step : 225000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -8382.8304 -8382.8304 -8470.6974 -8470.6974 340.05464 340.05464 23867.013 23867.013 -3015.2945 -3015.2945 226000 -8389.4211 -8389.4211 -8476.6541 -8476.6541 337.60067 337.60067 23794.962 23794.962 1155.4885 1155.4885 Loop time of 69.1814 on 1 procs for 1000 steps with 2000 atoms Performance: 1.249 ns/day, 19.217 hours/ns, 14.455 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.056 | 69.056 | 69.056 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026908 | 0.026908 | 0.026908 | 0.0 | 0.04 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.088315 | 0.088315 | 0.088315 | 0.0 | 0.13 Other | | 0.01059 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238758.0 ave 238758 max 238758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238758 Ave neighs/atom = 119.37900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.889099742926, Press = 0.49057294133854 Setting up Verlet run ... Unit style : metal Current step : 226000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -8389.4211 -8389.4211 -8476.6541 -8476.6541 337.60067 337.60067 23794.962 23794.962 1155.4885 1155.4885 227000 -8384.7275 -8384.7275 -8471.9188 -8471.9188 337.43969 337.43969 23797.028 23797.028 1739.1646 1739.1646 Loop time of 70.9635 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.712 hours/ns, 14.092 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.838 | 70.838 | 70.838 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025384 | 0.025384 | 0.025384 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089123 | 0.089123 | 0.089123 | 0.0 | 0.13 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239588.0 ave 239588 max 239588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239588 Ave neighs/atom = 119.79400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.900266434696, Press = -0.198267144208491 Setting up Verlet run ... Unit style : metal Current step : 227000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -8384.7275 -8384.7275 -8471.9188 -8471.9188 337.43969 337.43969 23797.028 23797.028 1739.1646 1739.1646 228000 -8387.8189 -8387.8189 -8473.1358 -8473.1358 330.18507 330.18507 23840.582 23840.582 -1623.5873 -1623.5873 Loop time of 70.5853 on 1 procs for 1000 steps with 2000 atoms Performance: 1.224 ns/day, 19.607 hours/ns, 14.167 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.439 | 70.439 | 70.439 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025391 | 0.025391 | 0.025391 | 0.0 | 0.04 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.10999 | 0.10999 | 0.10999 | 0.0 | 0.16 Other | | 0.01082 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239572.0 ave 239572 max 239572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239572 Ave neighs/atom = 119.78600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.898897785387, Press = 0.0865910685866903 Setting up Verlet run ... Unit style : metal Current step : 228000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -8387.8189 -8387.8189 -8473.1358 -8473.1358 330.18507 330.18507 23840.582 23840.582 -1623.5873 -1623.5873 229000 -8386.3612 -8386.3612 -8475.4177 -8475.4177 344.65774 344.65774 23813.132 23813.132 66.944019 66.944019 Loop time of 69.8453 on 1 procs for 1000 steps with 2000 atoms Performance: 1.237 ns/day, 19.401 hours/ns, 14.317 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 | 69.701 | 69.701 | 69.701 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025263 | 0.025263 | 0.025263 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.1085 | 0.1085 | 0.1085 | 0.0 | 0.16 Other | | 0.01076 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239068.0 ave 239068 max 239068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239068 Ave neighs/atom = 119.53400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894808725725, Press = 0.218344896443675 Setting up Verlet run ... Unit style : metal Current step : 229000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -8386.3612 -8386.3612 -8475.4177 -8475.4177 344.65774 344.65774 23813.132 23813.132 66.944019 66.944019 230000 -8390.6801 -8390.6801 -8475.2091 -8475.2091 327.1359 327.1359 23802.08 23802.08 645.20629 645.20629 Loop time of 70.6359 on 1 procs for 1000 steps with 2000 atoms Performance: 1.223 ns/day, 19.621 hours/ns, 14.157 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.498 | 70.498 | 70.498 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025583 | 0.025583 | 0.025583 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088802 | 0.088802 | 0.088802 | 0.0 | 0.13 Other | | 0.02393 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239466.0 ave 239466 max 239466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239466 Ave neighs/atom = 119.73300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.885268884706, Press = 0.0123934705384261 Setting up Verlet run ... Unit style : metal Current step : 230000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -8390.6801 -8390.6801 -8475.2091 -8475.2091 327.1359 327.1359 23802.08 23802.08 645.20629 645.20629 231000 -8384.0907 -8384.0907 -8471.9515 -8471.9515 340.03025 340.03025 23835.632 23835.632 -1076.4047 -1076.4047 Loop time of 64.7801 on 1 procs for 1000 steps with 2000 atoms Performance: 1.334 ns/day, 17.994 hours/ns, 15.437 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 | 64.657 | 64.657 | 64.657 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025121 | 0.025121 | 0.025121 | 0.0 | 0.04 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.087826 | 0.087826 | 0.087826 | 0.0 | 0.14 Other | | 0.01059 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239550.0 ave 239550 max 239550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239550 Ave neighs/atom = 119.77500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.895838999538, Press = 0.0194894702639848 Setting up Verlet run ... Unit style : metal Current step : 231000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -8384.0907 -8384.0907 -8471.9515 -8471.9515 340.03025 340.03025 23835.632 23835.632 -1076.4047 -1076.4047 232000 -8388.7502 -8388.7502 -8472.3407 -8472.3407 323.50379 323.50379 23808.064 23808.064 626.68073 626.68073 Loop time of 65.3924 on 1 procs for 1000 steps with 2000 atoms Performance: 1.321 ns/day, 18.165 hours/ns, 15.292 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 | 65.267 | 65.267 | 65.267 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025433 | 0.025433 | 0.025433 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.088953 | 0.088953 | 0.088953 | 0.0 | 0.14 Other | | 0.01073 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239098.0 ave 239098 max 239098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239098 Ave neighs/atom = 119.54900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.905151880719, Press = 0.350630755892916 Setting up Verlet run ... Unit style : metal Current step : 232000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -8388.7502 -8388.7502 -8472.3407 -8472.3407 323.50379 323.50379 23808.064 23808.064 626.68073 626.68073 233000 -8390.9957 -8390.9957 -8476.7302 -8476.7302 331.80164 331.80164 23779.067 23779.067 2003.6072 2003.6072 Loop time of 65.4747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.320 ns/day, 18.187 hours/ns, 15.273 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.349 | 65.349 | 65.349 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02539 | 0.02539 | 0.02539 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089417 | 0.089417 | 0.089417 | 0.0 | 0.14 Other | | 0.01075 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239468.0 ave 239468 max 239468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239468 Ave neighs/atom = 119.73400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91182181302, Press = -0.0521437338552852 Setting up Verlet run ... Unit style : metal Current step : 233000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -8390.9957 -8390.9957 -8476.7302 -8476.7302 331.80164 331.80164 23779.067 23779.067 2003.6072 2003.6072 234000 -8386.5156 -8386.5156 -8472.6156 -8472.6156 333.21609 333.21609 23857.993 23857.993 -2586.8433 -2586.8433 Loop time of 65.628 on 1 procs for 1000 steps with 2000 atoms Performance: 1.317 ns/day, 18.230 hours/ns, 15.237 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 | 65.502 | 65.502 | 65.502 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026062 | 0.026062 | 0.026062 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.089012 | 0.089012 | 0.089012 | 0.0 | 0.14 Other | | 0.01065 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240098.0 ave 240098 max 240098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240098 Ave neighs/atom = 120.04900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.912944017213, Press = -0.158764610001681 Setting up Verlet run ... Unit style : metal Current step : 234000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -8386.5156 -8386.5156 -8472.6156 -8472.6156 333.21609 333.21609 23857.993 23857.993 -2586.8433 -2586.8433 235000 -8389.0944 -8389.0944 -8475.2039 -8475.2039 333.25275 333.25275 23816.097 23816.097 -114.58898 -114.58898 Loop time of 65.5773 on 1 procs for 1000 steps with 2000 atoms Performance: 1.318 ns/day, 18.216 hours/ns, 15.249 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 | 65.452 | 65.452 | 65.452 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02536 | 0.02536 | 0.02536 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088999 | 0.088999 | 0.088999 | 0.0 | 0.14 Other | | 0.01083 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238604.0 ave 238604 max 238604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238604 Ave neighs/atom = 119.30200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918904547776, Press = 0.466685273988682 Setting up Verlet run ... Unit style : metal Current step : 235000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -8389.0944 -8389.0944 -8475.2039 -8475.2039 333.25275 333.25275 23816.097 23816.097 -114.58898 -114.58898 236000 -8386.6684 -8386.6684 -8473.5681 -8473.5681 336.3106 336.3106 23795.855 23795.855 1545.0558 1545.0558 Loop time of 65.1113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.327 ns/day, 18.086 hours/ns, 15.358 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 | 64.986 | 64.986 | 64.986 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 0.04 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.089057 | 0.089057 | 0.089057 | 0.0 | 0.14 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239228.0 ave 239228 max 239228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239228 Ave neighs/atom = 119.61400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929903450502, Press = 0.00799519606953119 Setting up Verlet run ... Unit style : metal Current step : 236000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -8386.6684 -8386.6684 -8473.5681 -8473.5681 336.3106 336.3106 23795.855 23795.855 1545.0558 1545.0558 237000 -8388.7551 -8388.7551 -8473.1413 -8473.1413 326.58314 326.58314 23828.995 23828.995 -921.4489 -921.4489 Loop time of 65.336 on 1 procs for 1000 steps with 2000 atoms Performance: 1.322 ns/day, 18.149 hours/ns, 15.306 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.207 | 65.207 | 65.207 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025492 | 0.025492 | 0.025492 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.092329 | 0.092329 | 0.092329 | 0.0 | 0.14 Other | | 0.01067 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239610.0 ave 239610 max 239610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239610 Ave neighs/atom = 119.80500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.93561491978, Press = -0.0253654940315912 Setting up Verlet run ... Unit style : metal Current step : 237000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -8388.7551 -8388.7551 -8473.1413 -8473.1413 326.58314 326.58314 23828.995 23828.995 -921.4489 -921.4489 238000 -8386.991 -8386.991 -8472.3341 -8472.3341 330.28631 330.28631 23819.237 23819.237 -34.950506 -34.950506 Loop time of 64.747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.334 ns/day, 17.985 hours/ns, 15.445 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.623 | 64.623 | 64.623 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025115 | 0.025115 | 0.025115 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088262 | 0.088262 | 0.088262 | 0.0 | 0.14 Other | | 0.01071 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239178.0 ave 239178 max 239178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239178 Ave neighs/atom = 119.58900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.930554158017, Press = 0.169807947345623 Setting up Verlet run ... Unit style : metal Current step : 238000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -8386.991 -8386.991 -8472.3341 -8472.3341 330.28631 330.28631 23819.237 23819.237 -34.950506 -34.950506 239000 -8392.3043 -8392.3043 -8476.3604 -8476.3604 325.30569 325.30569 23791.517 23791.517 1161.0071 1161.0071 Loop time of 64.988 on 1 procs for 1000 steps with 2000 atoms Performance: 1.329 ns/day, 18.052 hours/ns, 15.387 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 | 64.863 | 64.863 | 64.863 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025163 | 0.025163 | 0.025163 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088729 | 0.088729 | 0.088729 | 0.0 | 0.14 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121.00 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239300.0 ave 239300 max 239300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239300 Ave neighs/atom = 119.65000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.922313678598, Press = 0.0410856884878035 Setting up Verlet run ... Unit style : metal Current step : 239000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -8392.3043 -8392.3043 -8476.3604 -8476.3604 325.30569 325.30569 23791.517 23791.517 1161.0071 1161.0071 240000 -8385.06 -8385.06 -8472.4121 -8472.4121 338.06174 338.06174 23863.533 23863.533 -3072.0498 -3072.0498 Loop time of 65.4571 on 1 procs for 1000 steps with 2000 atoms Performance: 1.320 ns/day, 18.183 hours/ns, 15.277 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 | 65.332 | 65.332 | 65.332 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025511 | 0.025511 | 0.025511 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.089096 | 0.089096 | 0.089096 | 0.0 | 0.14 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239370.0 ave 239370 max 239370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239370 Ave neighs/atom = 119.68500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918896009119, Press = -0.134345891507719 Setting up Verlet run ... Unit style : metal Current step : 240000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -8385.06 -8385.06 -8472.4121 -8472.4121 338.06174 338.06174 23863.533 23863.533 -3072.0498 -3072.0498 241000 -8388.308 -8388.308 -8474.578 -8474.578 333.87373 333.87373 23807.546 23807.546 624.39863 624.39863 Loop time of 64.9863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.330 ns/day, 18.052 hours/ns, 15.388 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 | 64.861 | 64.861 | 64.861 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.088895 | 0.088895 | 0.088895 | 0.0 | 0.14 Other | | 0.0108 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4139.00 ave 4139 max 4139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238800.0 ave 238800 max 238800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238800 Ave neighs/atom = 119.40000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915660954602, Press = 0.495186234726261 Setting up Verlet run ... Unit style : metal Current step : 241000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -8388.308 -8388.308 -8474.578 -8474.578 333.87373 333.87373 23807.546 23807.546 624.39863 624.39863 242000 -8386.3604 -8386.3604 -8475.1668 -8475.1668 343.68994 343.68994 23790.809 23790.809 1658.9233 1658.9233 Loop time of 65.264 on 1 procs for 1000 steps with 2000 atoms Performance: 1.324 ns/day, 18.129 hours/ns, 15.322 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 | 65.14 | 65.14 | 65.14 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025246 | 0.025246 | 0.025246 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.088456 | 0.088456 | 0.088456 | 0.0 | 0.14 Other | | 0.01072 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239582.0 ave 239582 max 239582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239582 Ave neighs/atom = 119.79100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.911031143186, Press = -0.0632253320089003 Setting up Verlet run ... Unit style : metal Current step : 242000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -8386.3604 -8386.3604 -8475.1668 -8475.1668 343.68994 343.68994 23790.809 23790.809 1658.9233 1658.9233 243000 -8387.4656 -8387.4656 -8475.3548 -8475.3548 340.1405 340.1405 23833.211 23833.211 -1406.0719 -1406.0719 Loop time of 64.5646 on 1 procs for 1000 steps with 2000 atoms Performance: 1.338 ns/day, 17.935 hours/ns, 15.488 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 | 64.44 | 64.44 | 64.44 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025203 | 0.025203 | 0.025203 | 0.0 | 0.04 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.088413 | 0.088413 | 0.088413 | 0.0 | 0.14 Other | | 0.01063 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239706.0 ave 239706 max 239706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239706 Ave neighs/atom = 119.85300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.91160342734, Press = -0.0248683412322495 Setting up Verlet run ... Unit style : metal Current step : 243000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -8387.4656 -8387.4656 -8475.3548 -8475.3548 340.1405 340.1405 23833.211 23833.211 -1406.0719 -1406.0719 244000 -8387.4028 -8387.4028 -8473.1342 -8473.1342 331.78937 331.78937 23821.763 23821.763 -384.65485 -384.65485 Loop time of 62.7045 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.418 hours/ns, 15.948 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 | 62.583 | 62.583 | 62.583 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02487 | 0.02487 | 0.02487 | 0.0 | 0.04 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.08643 | 0.08643 | 0.08643 | 0.0 | 0.14 Other | | 0.01049 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120.00 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238938.0 ave 238938 max 238938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238938 Ave neighs/atom = 119.46900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927465510922, Press = 0.160376884857597 Setting up Verlet run ... Unit style : metal Current step : 244000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -8387.4028 -8387.4028 -8473.1342 -8473.1342 331.78937 331.78937 23821.763 23821.763 -384.65485 -384.65485 245000 -8386.2404 -8386.2404 -8472.1101 -8472.1101 332.32458 332.32458 23810.113 23810.113 635.91348 635.91348 Loop time of 62.7054 on 1 procs for 1000 steps with 2000 atoms Performance: 1.378 ns/day, 17.418 hours/ns, 15.948 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 | 62.584 | 62.584 | 62.584 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024551 | 0.024551 | 0.024551 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.086782 | 0.086782 | 0.086782 | 0.0 | 0.14 Other | | 0.01046 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239284.0 ave 239284 max 239284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239284 Ave neighs/atom = 119.64200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.929555285494, Press = 0.0774392243145042 Setting up Verlet run ... Unit style : metal Current step : 245000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -8386.2404 -8386.2404 -8472.1101 -8472.1101 332.32458 332.32458 23810.113 23810.113 635.91348 635.91348 246000 -8393.1497 -8393.1497 -8477.2622 -8477.2622 325.52402 325.52402 23804.936 23804.936 172.42445 172.42445 Loop time of 62.4785 on 1 procs for 1000 steps with 2000 atoms Performance: 1.383 ns/day, 17.355 hours/ns, 16.006 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 | 62.358 | 62.358 | 62.358 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024577 | 0.024577 | 0.024577 | 0.0 | 0.04 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.086064 | 0.086064 | 0.086064 | 0.0 | 0.14 Other | | 0.01027 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239628.0 ave 239628 max 239628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239628 Ave neighs/atom = 119.81400 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.927348936911, Press = -0.0249089773906485 Setting up Verlet run ... Unit style : metal Current step : 246000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -8393.1497 -8393.1497 -8477.2622 -8477.2622 325.52402 325.52402 23804.936 23804.936 172.42445 172.42445 247000 -8387.3187 -8387.3187 -8473.6547 -8473.6547 334.12911 334.12911 23836.179 23836.179 -1479.7934 -1479.7934 Loop time of 62.8766 on 1 procs for 1000 steps with 2000 atoms Performance: 1.374 ns/day, 17.466 hours/ns, 15.904 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 | 62.755 | 62.755 | 62.755 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02492 | 0.02492 | 0.02492 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.086512 | 0.086512 | 0.086512 | 0.0 | 0.14 Other | | 0.01049 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129.00 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239392.0 ave 239392 max 239392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239392 Ave neighs/atom = 119.69600 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919613887588, Press = 0.0924957355621284 Setting up Verlet run ... Unit style : metal Current step : 247000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -8387.3187 -8387.3187 -8473.6547 -8473.6547 334.12911 334.12911 23836.179 23836.179 -1479.7934 -1479.7934 248000 -8392.5631 -8392.5631 -8476.1422 -8476.1422 323.45962 323.45962 23776.109 23776.109 2152.0895 2152.0895 Loop time of 62.183 on 1 procs for 1000 steps with 2000 atoms Performance: 1.389 ns/day, 17.273 hours/ns, 16.082 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 | 62.062 | 62.062 | 62.062 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024636 | 0.024636 | 0.024636 | 0.0 | 0.04 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085877 | 0.085877 | 0.085877 | 0.0 | 0.14 Other | | 0.01041 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239150.0 ave 239150 max 239150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239150 Ave neighs/atom = 119.57500 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908568289135, Press = 0.274733671086793 Setting up Verlet run ... Unit style : metal Current step : 248000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -8392.5631 -8392.5631 -8476.1422 -8476.1422 323.45962 323.45962 23776.109 23776.109 2152.0895 2152.0895 249000 -8389.6378 -8389.6378 -8474.945 -8474.945 330.14795 330.14795 23803.772 23803.772 588.1312 588.1312 Loop time of 71.132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.215 ns/day, 19.759 hours/ns, 14.058 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.009 | 71.009 | 71.009 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02522 | 0.02522 | 0.02522 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.086964 | 0.086964 | 0.086964 | 0.0 | 0.12 Other | | 0.01041 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 240056.0 ave 240056 max 240056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 240056 Ave neighs/atom = 120.02800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.908282340449, Press = -0.377674909818317 Setting up Verlet run ... Unit style : metal Current step : 249000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -8389.6378 -8389.6378 -8474.945 -8474.945 330.14795 330.14795 23803.772 23803.772 588.1312 588.1312 250000 -8381.4522 -8381.4522 -8469.5612 -8469.5612 340.99086 340.99086 23863.35 23863.35 -2643.9988 -2643.9988 Loop time of 83.9933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.029 ns/day, 23.331 hours/ns, 11.906 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.851 | 83.851 | 83.851 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0261 | 0.0261 | 0.0261 | 0.0 | 0.03 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.1039 | 0.1039 | 0.1039 | 0.0 | 0.12 Other | | 0.01206 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239580.0 ave 239580 max 239580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239580 Ave neighs/atom = 119.79000 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.915544810061, Press = 0.118228844470937 Setting up Verlet run ... Unit style : metal Current step : 250000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -8381.4522 -8381.4522 -8469.5612 -8469.5612 340.99086 340.99086 23863.35 23863.35 -2643.9988 -2643.9988 251000 -8388.1008 -8388.1008 -8473.0633 -8473.0633 328.81386 328.81386 23803.183 23803.183 896.19842 896.19842 Loop time of 82.7424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.044 ns/day, 22.984 hours/ns, 12.086 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 | 82.598 | 82.598 | 82.598 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025497 | 0.025497 | 0.025497 | 0.0 | 0.03 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.10865 | 0.10865 | 0.10865 | 0.0 | 0.13 Other | | 0.01064 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4130.00 ave 4130 max 4130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238914.0 ave 238914 max 238914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238914 Ave neighs/atom = 119.45700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.926903478805, Press = 0.147000017239549 Setting up Verlet run ... Unit style : metal Current step : 251000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -8388.1008 -8388.1008 -8473.0633 -8473.0633 328.81386 328.81386 23803.183 23803.183 896.19842 896.19842 252000 -8385.8818 -8385.8818 -8473.9492 -8473.9492 340.82977 340.82977 23809.495 23809.495 434.74139 434.74139 Loop time of 84.282 on 1 procs for 1000 steps with 2000 atoms Performance: 1.025 ns/day, 23.412 hours/ns, 11.865 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.157 | 84.157 | 84.157 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025616 | 0.025616 | 0.025616 | 0.0 | 0.03 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.088965 | 0.088965 | 0.088965 | 0.0 | 0.11 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4131.00 ave 4131 max 4131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239574.0 ave 239574 max 239574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239574 Ave neighs/atom = 119.78700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.92668588419, Press = -0.068769999130638 Setting up Verlet run ... Unit style : metal Current step : 252000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -8385.8818 -8385.8818 -8473.9492 -8473.9492 340.82977 340.82977 23809.495 23809.495 434.74139 434.74139 253000 -8389.2409 -8389.2409 -8473.6471 -8473.6471 326.66097 326.66097 23833.218 23833.218 -1214.4765 -1214.4765 Loop time of 86.5031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.029 hours/ns, 11.560 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.278 | 86.278 | 86.278 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045629 | 0.045629 | 0.045629 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.16893 | 0.16893 | 0.16893 | 0.0 | 0.20 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239664.0 ave 239664 max 239664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239664 Ave neighs/atom = 119.83200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918493923009, Press = 0.00624228516202576 Setting up Verlet run ... Unit style : metal Current step : 253000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -8389.2409 -8389.2409 -8473.6471 -8473.6471 326.66097 326.66097 23833.218 23833.218 -1214.4765 -1214.4765 254000 -8388.3135 -8388.3135 -8473.4332 -8473.4332 329.42236 329.42236 23797.145 23797.145 1203.9388 1203.9388 Loop time of 81.437 on 1 procs for 1000 steps with 2000 atoms Performance: 1.061 ns/day, 22.621 hours/ns, 12.279 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.292 | 81.292 | 81.292 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045759 | 0.045759 | 0.045759 | 0.0 | 0.06 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.088044 | 0.088044 | 0.088044 | 0.0 | 0.11 Other | | 0.01104 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4126.00 ave 4126 max 4126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239134.0 ave 239134 max 239134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239134 Ave neighs/atom = 119.56700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913787950004, Press = 0.204579959496469 Setting up Verlet run ... Unit style : metal Current step : 254000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -8388.3135 -8388.3135 -8473.4332 -8473.4332 329.42236 329.42236 23797.145 23797.145 1203.9388 1203.9388 255000 -8384.827 -8384.827 -8472.3173 -8472.3173 338.59636 338.59636 23795.059 23795.059 1772.9719 1772.9719 Loop time of 85.3166 on 1 procs for 1000 steps with 2000 atoms Performance: 1.013 ns/day, 23.699 hours/ns, 11.721 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.169 | 85.169 | 85.169 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025873 | 0.025873 | 0.025873 | 0.0 | 0.03 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11022 | 0.11022 | 0.11022 | 0.0 | 0.13 Other | | 0.01099 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4127.00 ave 4127 max 4127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239858.0 ave 239858 max 239858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239858 Ave neighs/atom = 119.92900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.909498919479, Press = -0.25840426033476 Setting up Verlet run ... Unit style : metal Current step : 255000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -8384.827 -8384.827 -8472.3173 -8472.3173 338.59636 338.59636 23795.059 23795.059 1772.9719 1772.9719 256000 -8390.3719 -8390.3719 -8474.2841 -8474.2841 324.74899 324.74899 23861.136 23861.136 -3351.8123 -3351.8123 Loop time of 81.0724 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.520 hours/ns, 12.335 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 | 80.925 | 80.925 | 80.925 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046192 | 0.046192 | 0.046192 | 0.0 | 0.06 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090568 | 0.090568 | 0.090568 | 0.0 | 0.11 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239726.0 ave 239726 max 239726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239726 Ave neighs/atom = 119.86300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913733045212, Press = -0.0573967137826225 Setting up Verlet run ... Unit style : metal Current step : 256000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -8390.3719 -8390.3719 -8474.2841 -8474.2841 324.74899 324.74899 23861.136 23861.136 -3351.8123 -3351.8123 257000 -8387.5134 -8387.5134 -8473.6749 -8473.6749 333.45391 333.45391 23810.289 23810.289 358.16196 358.16196 Loop time of 76.2468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.133 ns/day, 21.180 hours/ns, 13.115 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.1 | 76.1 | 76.1 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025899 | 0.025899 | 0.025899 | 0.0 | 0.03 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.10981 | 0.10981 | 0.10981 | 0.0 | 0.14 Other | | 0.01084 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238622.0 ave 238622 max 238622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238622 Ave neighs/atom = 119.31100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918915881022, Press = 0.272715581735734 Setting up Verlet run ... Unit style : metal Current step : 257000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -8387.5134 -8387.5134 -8473.6749 -8473.6749 333.45391 333.45391 23810.289 23810.289 358.16196 358.16196 258000 -8387.594 -8387.594 -8476.0295 -8476.0295 342.25433 342.25433 23790.582 23790.582 1533.2856 1533.2856 Loop time of 78.1329 on 1 procs for 1000 steps with 2000 atoms Performance: 1.106 ns/day, 21.704 hours/ns, 12.799 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.936 | 77.936 | 77.936 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026388 | 0.026388 | 0.026388 | 0.0 | 0.03 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.15958 | 0.15958 | 0.15958 | 0.0 | 0.20 Other | | 0.01106 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4135.00 ave 4135 max 4135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239606.0 ave 239606 max 239606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239606 Ave neighs/atom = 119.80300 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.917298239288, Press = -0.0951865152682403 Setting up Verlet run ... Unit style : metal Current step : 258000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -8387.594 -8387.594 -8476.0295 -8476.0295 342.25433 342.25433 23790.582 23790.582 1533.2856 1533.2856 259000 -8387.7969 -8387.7969 -8473.4773 -8473.4773 331.59173 331.59173 23833.977 23833.977 -1231.7889 -1231.7889 Loop time of 74.1999 on 1 procs for 1000 steps with 2000 atoms Performance: 1.164 ns/day, 20.611 hours/ns, 13.477 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.999 | 73.999 | 73.999 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040899 | 0.040899 | 0.040899 | 0.0 | 0.06 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.10895 | 0.10895 | 0.10895 | 0.0 | 0.15 Other | | 0.05078 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4122.00 ave 4122 max 4122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239796.0 ave 239796 max 239796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239796 Ave neighs/atom = 119.89800 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.918988487573, Press = -0.0872193793958434 Setting up Verlet run ... Unit style : metal Current step : 259000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -8387.7969 -8387.7969 -8473.4773 -8473.4773 331.59173 331.59173 23833.977 23833.977 -1231.7889 -1231.7889 260000 -8389.5138 -8389.5138 -8475.468 -8475.468 332.65161 332.65161 23812.301 23812.301 -42.395164 -42.395164 Loop time of 73.504 on 1 procs for 1000 steps with 2000 atoms Performance: 1.175 ns/day, 20.418 hours/ns, 13.605 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.37 | 73.37 | 73.37 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026163 | 0.026163 | 0.026163 | 0.0 | 0.04 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.096947 | 0.096947 | 0.096947 | 0.0 | 0.13 Other | | 0.01104 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4123.00 ave 4123 max 4123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239202.0 ave 239202 max 239202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239202 Ave neighs/atom = 119.60100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.919866448539, Press = 0.0917027281999223 Setting up Verlet run ... Unit style : metal Current step : 260000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 260000 -8389.5138 -8389.5138 -8475.468 -8475.468 332.65161 332.65161 23812.301 23812.301 -42.395164 -42.395164 261000 -8384.2781 -8384.2781 -8471.4998 -8471.4998 337.55679 337.55679 23813.936 23813.936 472.12038 472.12038 Loop time of 74.6075 on 1 procs for 1000 steps with 2000 atoms Performance: 1.158 ns/day, 20.724 hours/ns, 13.403 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.461 | 74.461 | 74.461 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025895 | 0.025895 | 0.025895 | 0.0 | 0.03 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089867 | 0.089867 | 0.089867 | 0.0 | 0.12 Other | | 0.03097 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4134.00 ave 4134 max 4134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239294.0 ave 239294 max 239294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239294 Ave neighs/atom = 119.64700 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932033414929, Press = -0.0173614975193379 Setting up Verlet run ... Unit style : metal Current step : 261000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 261000 -8384.2781 -8384.2781 -8471.4998 -8471.4998 337.55679 337.55679 23813.936 23813.936 472.12038 472.12038 262000 -8388.6634 -8388.6634 -8474.4037 -8474.4037 331.82372 331.82372 23821.931 23821.931 -564.37576 -564.37576 Loop time of 80.357 on 1 procs for 1000 steps with 2000 atoms Performance: 1.075 ns/day, 22.321 hours/ns, 12.444 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.202 | 80.202 | 80.202 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046791 | 0.046791 | 0.046791 | 0.0 | 0.06 Output | 7.14e-05 | 7.14e-05 | 7.14e-05 | 0.0 | 0.00 Modify | 0.094139 | 0.094139 | 0.094139 | 0.0 | 0.12 Other | | 0.01443 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4125.00 ave 4125 max 4125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239478.0 ave 239478 max 239478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239478 Ave neighs/atom = 119.73900 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.943764040352, Press = -0.00962902397083201 Setting up Verlet run ... Unit style : metal Current step : 262000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 262000 -8388.6634 -8388.6634 -8474.4037 -8474.4037 331.82372 331.82372 23821.931 23821.931 -564.37576 -564.37576 263000 -8384.3302 -8384.3302 -8473.0649 -8473.0649 343.4126 343.4126 23812.668 23812.668 483.6196 483.6196 Loop time of 75.5591 on 1 procs for 1000 steps with 2000 atoms Performance: 1.143 ns/day, 20.989 hours/ns, 13.235 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.39 | 75.39 | 75.39 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026752 | 0.026752 | 0.026752 | 0.0 | 0.04 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13145 | 0.13145 | 0.13145 | 0.0 | 0.17 Other | | 0.01088 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4128.00 ave 4128 max 4128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239162.0 ave 239162 max 239162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239162 Ave neighs/atom = 119.58100 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.947722615895, Press = 0.173293298438932 Setting up Verlet run ... Unit style : metal Current step : 263000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 263000 -8384.3302 -8384.3302 -8473.0649 -8473.0649 343.4126 343.4126 23812.668 23812.668 483.6196 483.6196 264000 -8389.4383 -8389.4383 -8475.5212 -8475.5212 333.14996 333.14996 23788.66 23788.66 1580.9334 1580.9334 Loop time of 74.6142 on 1 procs for 1000 steps with 2000 atoms Performance: 1.158 ns/day, 20.726 hours/ns, 13.402 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.484 | 74.484 | 74.484 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025331 | 0.025331 | 0.025331 | 0.0 | 0.03 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.094071 | 0.094071 | 0.094071 | 0.0 | 0.13 Other | | 0.0107 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132.00 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 239280.0 ave 239280 max 239280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 239280 Ave neighs/atom = 119.64000 Neighbor list builds = 0 Dangerous builds = 0 23815.3222494553 LAMMPS calculation completed