LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.02987 3.02987 3.02987 Created orthogonal box = (0 0 0) to (30.2987 30.2987 30.2987) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000319958 secs Initial system volume: 27814.5315137908 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 = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -9956.5586 -9956.5586 -10032.306 -10032.306 293.15 293.15 27814.532 27814.532 2908.803 2908.803 1000 -9892.4394 -9892.4394 -9966.5287 -9966.5287 286.73328 286.73328 27794.597 27794.597 2527.0376 2527.0376 Loop time of 14.9611 on 1 procs for 1000 steps with 2000 atoms Performance: 5.775 ns/day, 4.156 hours/ns, 66.840 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.655 | 14.655 | 14.655 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085716 | 0.085716 | 0.085716 | 0.0 | 0.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20878 | 0.20878 | 0.20878 | 0.0 | 1.40 Other | | 0.0115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -9892.4394 -9892.4394 -9966.5287 -9966.5287 286.73328 286.73328 27794.597 27794.597 2527.0376 2527.0376 2000 -9886.0168 -9886.0168 -9964.3069 -9964.3069 302.99065 302.99065 27823.49 27823.49 692.52888 692.52888 Loop time of 15.5827 on 1 procs for 1000 steps with 2000 atoms Performance: 5.545 ns/day, 4.329 hours/ns, 64.174 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.187 | 15.187 | 15.187 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055303 | 0.055303 | 0.055303 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28879 | 0.28879 | 0.28879 | 0.0 | 1.85 Other | | 0.05147 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230162 ave 230162 max 230162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230162 Ave neighs/atom = 115.081 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -9876.2695 -9876.2695 -9957.2439 -9957.2439 313.37912 313.37912 27803.49 27803.49 2563.3763 2563.3763 3000 -9881.6429 -9881.6429 -9959.2525 -9959.2525 300.3574 300.3574 27859.63 27859.63 -1661.3647 -1661.3647 Loop time of 15.1749 on 1 procs for 1000 steps with 2000 atoms Performance: 5.694 ns/day, 4.215 hours/ns, 65.898 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.861 | 14.861 | 14.861 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025013 | 0.025013 | 0.025013 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25761 | 0.25761 | 0.25761 | 0.0 | 1.70 Other | | 0.03133 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230764 ave 230764 max 230764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230764 Ave neighs/atom = 115.382 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -9881.6429 -9881.6429 -9959.2525 -9959.2525 300.3574 300.3574 27859.63 27859.63 -1661.3647 -1661.3647 4000 -9878.8889 -9878.8889 -9958.3342 -9958.3342 307.46144 307.46144 27822.4 27822.4 1148.559 1148.559 Loop time of 15.2254 on 1 procs for 1000 steps with 2000 atoms Performance: 5.675 ns/day, 4.229 hours/ns, 65.680 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.802 | 14.802 | 14.802 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045543 | 0.045543 | 0.045543 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32673 | 0.32673 | 0.32673 | 0.0 | 2.15 Other | | 0.05158 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230118 ave 230118 max 230118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230118 Ave neighs/atom = 115.059 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) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -9878.8889 -9878.8889 -9958.3342 -9958.3342 307.46144 307.46144 27822.4 27822.4 1148.559 1148.559 5000 -9876.6375 -9876.6375 -9959.2585 -9959.2585 319.75169 319.75169 27857.717 27857.717 -1679.7025 -1679.7025 Loop time of 15.6857 on 1 procs for 1000 steps with 2000 atoms Performance: 5.508 ns/day, 4.357 hours/ns, 63.752 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.175 | 15.175 | 15.175 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044891 | 0.044891 | 0.044891 | 0.0 | 0.29 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.28867 | 0.28867 | 0.28867 | 0.0 | 1.86 Other | | 0.01125 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229986 ave 229986 max 229986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229986 Ave neighs/atom = 114.993 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.950490103001, Press = 529.874728451662 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -9886.5016 -9886.5016 -9964.21 -9964.21 300.7396 300.7396 27805.944 27805.944 1356.9571 1356.9571 6000 -9888.7138 -9888.7138 -9964.6697 -9964.6697 293.95724 293.95724 27758.889 27758.889 4141.8172 4141.8172 Loop time of 15.5385 on 1 procs for 1000 steps with 2000 atoms Performance: 5.560 ns/day, 4.316 hours/ns, 64.356 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.27 | 15.27 | 15.27 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065377 | 0.065377 | 0.065377 | 0.0 | 0.42 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.192 | 0.192 | 0.192 | 0.0 | 1.24 Other | | 0.01131 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230356 ave 230356 max 230356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230356 Ave neighs/atom = 115.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 295.948068207575, Press = -57.8590835498246 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -9888.7138 -9888.7138 -9964.6697 -9964.6697 293.95724 293.95724 27758.889 27758.889 4141.8172 4141.8172 7000 -9887.6331 -9887.6331 -9963.8223 -9963.8223 294.85988 294.85988 27868.654 27868.654 -1638.7408 -1638.7408 Loop time of 15.0592 on 1 procs for 1000 steps with 2000 atoms Performance: 5.737 ns/day, 4.183 hours/ns, 66.404 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.777 | 14.777 | 14.777 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045788 | 0.045788 | 0.045788 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22461 | 0.22461 | 0.22461 | 0.0 | 1.49 Other | | 0.01148 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230606 ave 230606 max 230606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230606 Ave neighs/atom = 115.303 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.807297673212, Press = 18.1646044496011 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -9887.6331 -9887.6331 -9963.8223 -9963.8223 294.85988 294.85988 27868.654 27868.654 -1638.7408 -1638.7408 8000 -9885.9162 -9885.9162 -9962.5341 -9962.5341 296.51911 296.51911 27812.137 27812.137 1381.1062 1381.1062 Loop time of 14.5058 on 1 procs for 1000 steps with 2000 atoms Performance: 5.956 ns/day, 4.029 hours/ns, 68.938 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.237 | 14.237 | 14.237 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024935 | 0.024935 | 0.024935 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23193 | 0.23193 | 0.23193 | 0.0 | 1.60 Other | | 0.01143 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229588 ave 229588 max 229588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229588 Ave neighs/atom = 114.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.289367449462, Press = 12.9696697843312 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -9885.9162 -9885.9162 -9962.5341 -9962.5341 296.51911 296.51911 27812.137 27812.137 1381.1062 1381.1062 9000 -9889.7988 -9889.7988 -9964.5905 -9964.5905 289.45156 289.45156 27809.569 27809.569 1697.8513 1697.8513 Loop time of 14.4842 on 1 procs for 1000 steps with 2000 atoms Performance: 5.965 ns/day, 4.023 hours/ns, 69.041 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.976 | 13.976 | 13.976 | 0.0 | 96.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.73 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35148 | 0.35148 | 0.35148 | 0.0 | 2.43 Other | | 0.05132 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230364 ave 230364 max 230364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230364 Ave neighs/atom = 115.182 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.086399985431, Press = -1.75446980089868 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -9889.7988 -9889.7988 -9964.5905 -9964.5905 289.45156 289.45156 27809.569 27809.569 1697.8513 1697.8513 10000 -9890.5848 -9890.5848 -9963.831 -9963.831 283.47035 283.47035 27878.317 27878.317 -3012.3884 -3012.3884 Loop time of 14.5413 on 1 procs for 1000 steps with 2000 atoms Performance: 5.942 ns/day, 4.039 hours/ns, 68.770 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.097 | 14.097 | 14.097 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098353 | 0.098353 | 0.098353 | 0.0 | 0.68 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27416 | 0.27416 | 0.27416 | 0.0 | 1.89 Other | | 0.07129 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230030 ave 230030 max 230030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230030 Ave neighs/atom = 115.015 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.077511317939, Press = -3.92870046182274 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -9890.5848 -9890.5848 -9963.831 -9963.831 283.47035 283.47035 27878.317 27878.317 -3012.3884 -3012.3884 11000 -9886.2629 -9886.2629 -9962.0419 -9962.0419 293.27273 293.27273 27816.156 27816.156 991.3776 991.3776 Loop time of 14.3043 on 1 procs for 1000 steps with 2000 atoms Performance: 6.040 ns/day, 3.973 hours/ns, 69.909 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.984 | 13.984 | 13.984 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14537 | 0.14537 | 0.14537 | 0.0 | 1.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16361 | 0.16361 | 0.16361 | 0.0 | 1.14 Other | | 0.0115 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229894 ave 229894 max 229894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229894 Ave neighs/atom = 114.947 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.200102966385, Press = 11.1561236471604 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -9886.2629 -9886.2629 -9962.0419 -9962.0419 293.27273 293.27273 27816.156 27816.156 991.3776 991.3776 12000 -9888.2362 -9888.2362 -9963.8166 -9963.8166 292.50399 292.50399 27845.614 27845.614 -560.19283 -560.19283 Loop time of 14.1035 on 1 procs for 1000 steps with 2000 atoms Performance: 6.126 ns/day, 3.918 hours/ns, 70.904 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.775 | 13.775 | 13.775 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085487 | 0.085487 | 0.085487 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23148 | 0.23148 | 0.23148 | 0.0 | 1.64 Other | | 0.01155 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229620 ave 229620 max 229620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229620 Ave neighs/atom = 114.81 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.286554611741, Press = -9.91105680436337 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -9897.0117 -9897.0117 -9967.9575 -9967.9575 274.56777 274.56777 27809.512 27809.512 985.86511 985.86511 13000 -9898.1032 -9898.1032 -9967.4403 -9967.4403 268.34187 268.34187 27843.088 27843.088 -590.7414 -590.7414 Loop time of 15.307 on 1 procs for 1000 steps with 2000 atoms Performance: 5.644 ns/day, 4.252 hours/ns, 65.330 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.728 | 14.728 | 14.728 | 0.0 | 96.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085562 | 0.085562 | 0.085562 | 0.0 | 0.56 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.44222 | 0.44222 | 0.44222 | 0.0 | 2.89 Other | | 0.05162 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229854 ave 229854 max 229854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229854 Ave neighs/atom = 114.927 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.710232481953, Press = -4.72565085876271 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -9898.1032 -9898.1032 -9967.4403 -9967.4403 268.34187 268.34187 27843.088 27843.088 -590.7414 -590.7414 14000 -9894.9679 -9894.9679 -9966.3527 -9966.3527 276.26669 276.26669 27817.521 27817.521 741.46017 741.46017 Loop time of 14.7306 on 1 procs for 1000 steps with 2000 atoms Performance: 5.865 ns/day, 4.092 hours/ns, 67.886 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.383 | 14.383 | 14.383 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065044 | 0.065044 | 0.065044 | 0.0 | 0.44 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25103 | 0.25103 | 0.25103 | 0.0 | 1.70 Other | | 0.03151 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229790 ave 229790 max 229790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229790 Ave neighs/atom = 114.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.707664323292, Press = -4.21126626112311 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_met Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -9890.7757 -9890.7757 -9965.8184 -9965.8184 290.42296 290.42296 27804.52 27804.52 1352.8936 1352.8936 15000 -9889.5811 -9889.5811 -9965.3909 -9965.3909 293.39179 293.39179 27878.781 27878.781 -3674.8889 -3674.8889 Loop time of 15.0583 on 1 procs for 1000 steps with 2000 atoms Performance: 5.738 ns/day, 4.183 hours/ns, 66.409 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.55 | 14.55 | 14.55 | 0.0 | 96.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10506 | 0.10506 | 0.10506 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.3516 | 0.3516 | 0.3516 | 0.0 | 2.33 Other | | 0.05126 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230212 ave 230212 max 230212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230212 Ave neighs/atom = 115.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.685448476375, Press = 2.67905766992209 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -9889.5811 -9889.5811 -9965.3909 -9965.3909 293.39179 293.39179 27878.781 27878.781 -3674.8889 -3674.8889 16000 -9890.6559 -9890.6559 -9964.2499 -9964.2499 284.81631 284.81631 27816.22 27816.22 536.26455 536.26455 Loop time of 13.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 6.206 ns/day, 3.867 hours/ns, 71.828 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.523 | 13.523 | 13.523 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12506 | 0.12506 | 0.12506 | 0.0 | 0.90 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26279 | 0.26279 | 0.26279 | 0.0 | 1.89 Other | | 0.01154 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229808 ave 229808 max 229808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229808 Ave neighs/atom = 114.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.509180941737, Press = 4.16770055422931 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -9890.6559 -9890.6559 -9964.2499 -9964.2499 284.81631 284.81631 27816.22 27816.22 536.26455 536.26455 17000 -9885.3991 -9885.3991 -9962.7211 -9962.7211 299.24426 299.24426 27843.483 27843.483 -779.81931 -779.81931 Loop time of 14.1384 on 1 procs for 1000 steps with 2000 atoms Performance: 6.111 ns/day, 3.927 hours/ns, 70.729 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.861 | 13.861 | 13.861 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064839 | 0.064839 | 0.064839 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16138 | 0.16138 | 0.16138 | 0.0 | 1.14 Other | | 0.05119 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230146 ave 230146 max 230146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230146 Ave neighs/atom = 115.073 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.567419990495, Press = -0.15779484959872 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -9885.3991 -9885.3991 -9962.7211 -9962.7211 299.24426 299.24426 27843.483 27843.483 -779.81931 -779.81931 18000 -9889.7044 -9889.7044 -9965.8407 -9965.8407 294.6556 294.6556 27851.315 27851.315 -1489.5613 -1489.5613 Loop time of 13.6134 on 1 procs for 1000 steps with 2000 atoms Performance: 6.347 ns/day, 3.781 hours/ns, 73.457 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.326 | 13.326 | 13.326 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064844 | 0.064844 | 0.064844 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17121 | 0.17121 | 0.17121 | 0.0 | 1.26 Other | | 0.05127 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230006 ave 230006 max 230006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230006 Ave neighs/atom = 115.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.596633862058, Press = -1.54784825495675 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -9889.7044 -9889.7044 -9965.8407 -9965.8407 294.6556 294.6556 27851.315 27851.315 -1489.5613 -1489.5613 19000 -9890.6215 -9890.6215 -9964.5273 -9964.5273 286.02296 286.02296 27826.823 27826.823 -172.01299 -172.01299 Loop time of 13.04 on 1 procs for 1000 steps with 2000 atoms Performance: 6.626 ns/day, 3.622 hours/ns, 76.687 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.862 | 12.862 | 12.862 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056 | 0.056 | 0.056 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.85 Other | | 0.01121 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229834 ave 229834 max 229834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229834 Ave neighs/atom = 114.917 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp emp = 273.767006841324, Press = -0.295255449682027 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -9899.2337 -9899.2337 -9968.9823 -9968.9823 269.93463 269.93463 27854.754 27854.754 -2134.3422 -2134.3422 20000 -9896.4677 -9896.4677 -9968.3904 -9968.3904 278.3483 278.3483 27812.997 27812.997 1049.7588 1049.7588 Loop time of 13.7382 on 1 procs for 1000 steps with 2000 atoms Performance: 6.289 ns/day, 3.816 hours/ns, 72.790 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.35 | 13.35 | 13.35 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085044 | 0.085044 | 0.085044 | 0.0 | 0.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25136 | 0.25136 | 0.25136 | 0.0 | 1.83 Other | | 0.05142 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229432 ave 229432 max 229432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229432 Ave neighs/atom = 114.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.704970551924, Press = -3.90073177258313 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -9896.4677 -9896.4677 -9968.3904 -9968.3904 278.3483 278.3483 27812.997 27812.997 1049.7588 1049.7588 21000 -9900.2637 -9900.2637 -9972.3125 -9972.3125 278.83616 278.83616 27821.932 27821.932 270.30814 270.30814 Loop time of 13.5369 on 1 procs for 1000 steps with 2000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.872 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.249 | 13.249 | 13.249 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044971 | 0.044971 | 0.044971 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23138 | 0.23138 | 0.23138 | 0.0 | 1.71 Other | | 0.01136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230024 ave 230024 max 230024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230024 Ave neighs/atom = 115.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.592627036199, Press = -2.03624474628166 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -9900.2637 -9900.2637 -9972.3125 -9972.3125 278.83616 278.83616 27821.932 27821.932 270.30814 270.30814 22000 -9895.8456 -9895.8456 -9968.4564 -9968.4564 281.01161 281.01161 27791.793 27791.793 1994.8683 1994.8683 Loop time of 14.1844 on 1 procs for 1000 steps with 2000 atoms Performance: 6.091 ns/day, 3.940 hours/ns, 70.500 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.75 | 13.75 | 13.75 | 0.0 | 96.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085034 | 0.085034 | 0.085034 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.31795 | 0.31795 | 0.31795 | 0.0 | 2.24 Other | | 0.03141 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229644 ave 229644 max 229644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229644 Ave neighs/atom = 114.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.654383459596, Press = -2.62086263328787 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -9895.8456 -9895.8456 -9968.4564 -9968.4564 281.01161 281.01161 27791.793 27791.793 1994.8683 1994.8683 23000 -9896.0861 -9896.0861 -9967.9145 -9967.9145 277.98326 277.98326 27830.372 27830.372 -182.33443 -182.33443 Loop time of 14.3222 on 1 procs for 1000 steps with 2000 atoms Performance: 6.033 ns/day, 3.978 hours/ns, 69.822 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.054 | 14.054 | 14.054 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054725 | 0.054725 | 0.054725 | 0.0 | 0.38 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20148 | 0.20148 | 0.20148 | 0.0 | 1.41 Other | | 0.01152 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230058 ave 230058 max 230058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230058 Ave neighs/atom = 115.029 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.627264419428, Press = -6.36315843084397 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -9896.0861 -9896.0861 -9967.9145 -9967.9145 277.98326 277.98326 27830.372 27830.372 -182.33443 -182.33443 24000 -9899.655 -9899.655 -9970.2964 -9970.2964 273.38968 273.38968 27821.463 27821.463 125.77258 125.77258 Loop time of 13.5108 on 1 procs for 1000 steps with 2000 atoms Performance: 6.395 ns/day, 3.753 hours/ns, 74.015 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.233 | 13.233 | 13.233 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085089 | 0.085089 | 0.085089 | 0.0 | 0.63 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.18146 | 0.18146 | 0.18146 | 0.0 | 1.34 Other | | 0.01145 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229694 ave 229694 max 229694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229694 Ave neighs/atom = 114.847 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.611868486912, Press = -4.8005865725618 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -9899.655 -9899.655 -9970.2964 -9970.2964 273.38968 273.38968 27821.463 27821.463 125.77258 125.77258 25000 -9895.1265 -9895.1265 -9967.044 -9967.044 278.32794 278.32794 27847.721 27847.721 -1244.2062 -1244.2062 Loop time of 13.6896 on 1 procs for 1000 steps with 2000 atoms Performance: 6.311 ns/day, 3.803 hours/ns, 73.048 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.421 | 13.421 | 13.421 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065198 | 0.065198 | 0.065198 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19165 | 0.19165 | 0.19165 | 0.0 | 1.40 Other | | 0.0114 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229580 ave 229580 max 229580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229580 Ave neighs/atom = 114.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.686222246714, Press = -5.23569570033793 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -9895.1265 -9895.1265 -9967.044 -9967.044 278.32794 278.32794 27847.721 27847.721 -1244.2062 -1244.2062 26000 -9898.2676 -9898.2676 -9968.3164 -9968.3164 271.09607 271.09607 27847.636 27847.636 -939.53206 -939.53206 Loop time of 13.3864 on 1 procs for 1000 steps with 2000 atoms Performance: 6.454 ns/day, 3.718 hours/ns, 74.703 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.12 | 13.12 | 13.12 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02501 | 0.02501 | 0.02501 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23044 | 0.23044 | 0.23044 | 0.0 | 1.72 Other | | 0.01131 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229810 ave 229810 max 229810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229810 Ave neighs/atom = 114.905 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.723209078487, Press = -2.38281197270618 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -9898.2676 -9898.2676 -9968.3164 -9968.3164 271.09607 271.09607 27847.636 27847.636 -939.53206 9.6991 27000 -9887.5346 -9887.5346 -9963.7557 -9963.7557 294.98374 294.98374 27834.333 27834.333 -55.452999 -55.452999 Loop time of 14.1965 on 1 procs for 1000 steps with 2000 atoms Performance: 6.086 ns/day, 3.943 hours/ns, 70.440 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.029 | 14.029 | 14.029 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025111 | 0.025111 | 0.025111 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12114 | 0.12114 | 0.12114 | 0.0 | 0.85 Other | | 0.02165 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230200 ave 230200 max 230200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230200 Ave neighs/atom = 115.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.648789968142, Press = 1.49825554013897 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -9887.5346 -9887.5346 -9963.7557 -9963.7557 294.98374 294.98374 27834.333 27834.333 -55.452999 -55.452999 28000 -9886.8544 -9886.8544 -9961.6832 -9961.6832 289.5951 289.5951 27803.298 27803.298 1404.6254 1404.6254 Loop time of 14.154 on 1 procs for 1000 steps with 2000 atoms Performance: 6.104 ns/day, 3.932 hours/ns, 70.652 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.726 | 13.726 | 13.726 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065116 | 0.065116 | 0.065116 | 0.0 | 0.46 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2913 | 0.2913 | 0.2913 | 0.0 | 2.06 Other | | 0.07133 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230008 ave 230008 max 230008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230008 Ave neighs/atom = 115.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.616151074505, Press = -1.08123051588098 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -9886.8544 -9886.8544 -9961.6832 -9961.6832 289.5951 289.5951 27803.298 27803.298 1404.6254 1404.6254 29000 -9889.4465 -9889.4465 -9965.5125 -9965.5125 294.38328 294.38328 27838.695 27838.695 -931.04358 -931.04358 Loop time of 13.9821 on 1 procs for 1000 steps with 2000 atoms Performance: 6.179 ns/day, 3.884 hours/ns, 71.520 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.674 | 13.674 | 13.674 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044848 | 0.044848 | 0.044848 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23166 | 0.23166 | 0.23166 | 0.0 | 1.66 Other | | 0.0312 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230446 ave 230446 max 230446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230446 Ave neighs/atom = 115.223 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.726674573371, Press = 0.107798932011513 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -9889.4465 -9889.4465 -9965.5125 -9965.5125 294.38328 294.38328 27838.695 27838.695 -931.04358 -931.04358 30000 -9888.3447 -9888.3447 -9963.9343 -9963.9343 292.53978 292.53978 27839.378 27839.378 -185.22679 -185.22679 Loop time of 14.4985 on 1 procs for 1000 steps with 2000 atoms Performance: 5.959 ns/day, 4.027 hours/ns, 68.973 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.211 | 14.211 | 14.211 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045048 | 0.045048 | 0.045048 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21136 | 0.21136 | 0.21136 | 0.0 | 1.46 Other | | 0.03129 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230082 ave 230082 max 230082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230082 Ave neighs/atom = 115.041 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.712005178382, Press = 0.875641432746725 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -9888.3447 -9888.3447 -9963.9343 -9963.9343 292.53978 292.53978 27839.378 27839.378 -185.22679 -185.22679 31000 -9888.682 -9888.682 -9964.0085 -9964.0085 291.52125 291.52125 27826.77 27826.77 224.77826 224.77826 Loop time of 13.2545 on 1 procs for 1000 steps with 2000 atoms Performance: 6.519 ns/day, 3.682 hours/ns, 75.446 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.834 | 12.834 | 12.834 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085374 | 0.085374 | 0.085374 | 0.0 | 0.64 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.28392 | 0.28392 | 0.28392 | 0.0 | 2.14 Other | | 0.05135 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230104 ave 230104 max 230104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230104 Ave neighs/atom = 115.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.580803847441, Press = -2.4092377545843 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -9888.682 -9888.682 -9964.0085 -9964.0085 291.52125 291.52125 27826.77 27826.77 224.77826 224.77826 32000 -9890.6733 -9890.6733 -9964.6348 -9964.6348 286.23884 286.23884 27873.173 27873.173 -2752.6727 -2752.6727 Loop time of 13.9621 on 1 procs for 1000 steps with 2000 atoms Performance: 6.188 ns/day, 3.878 hours/ns, 71.623 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.633 | 13.633 | 13.633 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 0.83 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20203 | 0.20203 | 0.20203 | 0.0 | 1.45 Other | | 0.01129 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230174 ave 230174 max 230174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230174 Ave neighs/atom = 115.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.565481194893, Press = 0.955567587876782 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -9890.6733 -9890.6733 -9964.6348 -9964.6348 286.23884 286.23884 27873.173 27873.173 -2752.6727 -2752.6727 33000 -9888.4711 -9888.4711 -9965.6301 -9965.6301 298.61356 298.61356 27819.145 27819.145 525.62872 525.62872 Loop time of 13.5671 on 1 procs for 1000 steps with 2000 atoms Performance: 6.368 ns/day, 3.769 hours/ns, 73.708 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.146 | 13.146 | 13.146 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024834 | 0.024834 | 0.024834 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.34492 | 0.34492 | 0.34492 | 0.0 | 2.54 Other | | 0.05126 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229600 ave 229600 max 229600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229600 Ave neighs/atom = 114.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.641395943637, Press = -0.660627075194899 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -9888.4711 -9888.4711 -9965.6301 -9965.6301 298.61356 298.61356 27819.145 27819.145 525.62872 525.62872 34000 -9885.1889 -9885.1889 -9962.4936 -9962.4936 299.17721 299.17721 27846.824 27846.824 -649.38813 -649.38813 Loop time of 15.2801 on 1 procs for 1000 steps with 2000 atoms Performance: 5.654 ns/day, 4.244 hours/ns, 65.445 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.897 | 14.897 | 14.897 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24606 | 0.24606 | 0.24606 | 0.0 | 1.61 Other | | 0.0313 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230202 ave 230202 max 230202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230202 Ave neighs/atom = 115.101 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.661065228043, Press = 1.49189029846661 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -9885.1889 -9885.1889 -9962.4936 -9962.4936 299.17721 299.17721 27846.824 27846.824 -649.38813 -649.38813 35000 -9889.8653 -9889.8653 -9964.4249 -9964.4249 288.55327 288.55327 27802.659 27802.659 1867.9201 1867.9201 Loop time of 15.3855 on 1 procs for 1000 steps with 2000 atoms Performance: 5.616 ns/day, 4.274 hours/ns, 64.996 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.92 | 14.92 | 14.92 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10106 | 0.10106 | 0.10106 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.353 | 0.353 | 0.353 | 0.0 | 2.29 Other | | 0.0113 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4121 ave 4121 max 4121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229984 ave 229984 max 229984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229984 Ave neighs/atom = 114.992 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.700900058562, Press = 2.40070474070362 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -9889.8653 -9889.8653 -9964.4249 -9964.4249 288.55327 288.55327 27802.659 27802.659 1867.9201 1867.9201 36000 -9888.1757 -9888.1757 -9964.3509 -9964.3509 294.8057 294.8057 27822.807 27822.807 485.1243 485.1243 Loop time of 15.6214 on 1 procs for 1000 steps with 2000 atoms Performance: 5.531 ns/day, 4.339 hours/ns, 64.015 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.239 | 15.239 | 15.239 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025008 | 0.025008 | 0.025008 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3066 | 0.3066 | 0.3066 | 0.0 | 1.96 Other | | 0.05125 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230358 ave 230358 max 230358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230358 Ave neighs/atom = 115.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.72645618238, Press = -0.0982740638630414 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -9888.1757 -9888.1757 -9964.3509 -9964.3509 294.8057 294.8057 27822.807 27822.807 485.1243 485.1243 37000 -9889.5067 -9889.5067 -9963.3839 -9963.3839 285.91224 285.91224 27813.855 27813.855 770.64496 770.64496 Loop time of 16.766 on 1 procs for 1000 steps with 2000 atoms Performance: 5.153 ns/day, 4.657 hours/ns, 59.645 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.399 | 16.399 | 16.399 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065456 | 0.065456 | 0.065456 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27017 | 0.27017 | 0.27017 | 0.0 | 1.61 Other | | 0.03124 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230324 ave 230324 max 230324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230324 Ave neighs/atom = 115.162 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.703510363937, Press = 0.445935240382158 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -9889.5067 -9889.5067 -9963.3839 -9963.3839 285.91224 285.91224 27813.855 27813.855 770.64496 770.64496 38000 -9888.1075 -9888.1075 -9965.2696 -9965.2696 298.62544 298.62544 27881.737 27881.737 -3050.9001 -3050.9001 Loop time of 15.2342 on 1 procs for 1000 steps with 2000 atoms Performance: 5.671 ns/day, 4.232 hours/ns, 65.642 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.927 | 14.927 | 14.927 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06516 | 0.06516 | 0.06516 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18731 | 0.18731 | 0.18731 | 0.0 | 1.23 Other | | 0.05513 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230290 ave 230290 max 230290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230290 Ave neighs/atom = 115.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.762514282901, Press = -1.31072396056663 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -9888.1075 -9888.1075 -9965.2696 -9965.2696 298.62544 298.62544 27881.737 27881.737 -3050.9001 -3050.9001 39000 -9887.4631 -9887.4631 -9962.502 -9962.502 290.40853 290.40853 27874.632 27874.632 -2421.5485 -2421.5485 Loop time of 16.2623 on 1 procs for 1000 steps with 2000 atoms Performance: 5.313 ns/day, 4.517 hours/ns, 61.492 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.854 | 15.854 | 15.854 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10538 | 0.10538 | 0.10538 | 0.0 | 0.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24149 | 0.24149 | 0.24149 | 0.0 | 1.48 Other | | 0.06125 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229426 ave 229426 max 229426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229426 Ave neighs/atom = 114.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.689504768809, Press = -0.0993631038413216 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -9887.4631 -9887.4631 -9962.502 -9962.502 290.40853 290.40853 27874.632 27874.632 -2421.5485 -2421.5485 40000 -9891.4139 -9891.4139 -9965.4562 -9965.4562 286.55141 286.55141 27804.517 27804.517 1634.6311 1634.6311 Loop time of 17.4026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.965 ns/day, 4.834 hours/ns, 57.463 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.088 | 17.088 | 17.088 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065553 | 0.065553 | 0.065553 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19812 | 0.19812 | 0.19812 | 0.0 | 1.14 Other | | 0.05119 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229808 ave 229808 max 229808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229808 Ave neighs/atom = 114.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.607464671073, Press = 1.50696023998676 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -9891.4139 -9891.4139 -9965.4562 -9965.4562 286.55141 286.55141 27804.517 27804.517 1634.6311 1634.6311 41000 -9889.8071 -9889.8071 -9966.3294 -9966.3294 296.14944 296.14944 27824.163 27824.163 312.52517 312.52517 Loop time of 17.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.932 ns/day, 4.866 hours/ns, 57.084 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.072 | 17.072 | 17.072 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30947 | 0.30947 | 0.30947 | 0.0 | 1.77 Other | | 0.03128 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230372 ave 230372 max 230372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230372 Ave neighs/atom = 115.186 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.557820963373, Press = 0.519621319903893 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -9889.8071 -9889.8071 -9966.3294 -9966.3294 296.14944 296.14944 27824.163 27824.163 312.52517 312.52517 42000 -9888.0724 -9888.0724 -9964.5933 -9964.5933 296.14375 296.14375 27806.169 27806.169 1472.0673 1472.0673 Loop time of 17.2301 on 1 procs for 1000 steps with 2000 atoms Performance: 5.014 ns/day, 4.786 hours/ns, 58.038 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.801 | 16.801 | 16.801 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11903 | 0.11903 | 0.11903 | 0.0 | 0.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27888 | 0.27888 | 0.27888 | 0.0 | 1.62 Other | | 0.03129 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229808 ave 229808 max 229808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229808 Ave neighs/atom = 114.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.518750485694, Press = 0.275001597672776 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -9888.0724 -9888.0724 -9964.5933 -9964.5933 296.14375 296.14375 27806.169 27806.169 1472.0673 1472.0673 43000 -9891.0242 -9891.0242 -9966.3285 -9966.3285 291.43549 291.43549 27811.712 27811.712 1426.2078 1426.2078 Loop time of 17.2209 on 1 procs for 1000 steps with 2000 atoms Performance: 5.017 ns/day, 4.784 hours/ns, 58.069 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.852 | 16.852 | 16.852 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095649 | 0.095649 | 0.095649 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22026 | 0.22026 | 0.22026 | 0.0 | 1.28 Other | | 0.05257 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230240 ave 230240 max 230240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230240 Ave neighs/atom = 115.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.550392760803, Press = -1.39950440944854 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -9891.0242 -9891.0242 -9966.3285 -9966.3285 291.43549 291.43549 27811.712 27811.712 1426.2078 1426.2078 44000 -9891.5851 -9891.5851 -9965.981 -9965.981 287.91973 287.91973 27832.615 27832.615 -715.49875 -715.49875 Loop time of 16.7378 on 1 procs for 1000 steps with 2000 atoms Performance: 5.162 ns/day, 4.649 hours/ns, 59.745 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.403 | 16.403 | 16.403 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063679 | 0.063679 | 0.063679 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22932 | 0.22932 | 0.22932 | 0.0 | 1.37 Other | | 0.04142 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230044 ave 230044 max 230044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230044 Ave neighs/atom = 115.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.523286365367, Press = 0.617825570600146 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -9891.5851 -9891.5851 -9965.981 -9965.981 287.91973 287.91973 27832.615 27832.615 -715.49875 -715.49875 45000 -9887.7937 -9887.7937 -9963.1205 -9963.1205 291.52263 291.52263 27821.088 27821.088 723.66801 723.66801 Loop time of 16.952 on 1 procs for 1000 steps with 2000 atoms Performance: 5.097 ns/day, 4.709 hours/ns, 58.990 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.471 | 16.471 | 16.471 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09548 | 0.09548 | 0.09548 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.33669 | 0.33669 | 0.33669 | 0.0 | 1.99 Other | | 0.04839 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230050 ave 230050 max 230050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230050 Ave neighs/atom = 115.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429971031517, Press = 1.1864149486825 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -9887.7937 -9887.7937 -9963.1205 -9963.1205 291.52263 291.52263 27821.088 27821.088 723.66801 723.66801 46000 -9889.1664 -9889.1664 -9965.3229 -9965.3229 294.73368 294.73368 27849.331 27849.331 -1235.3994 -1235.3994 Loop time of 16.8284 on 1 procs for 1000 steps with 2000 atoms Performance: 5.134 ns/day, 4.675 hours/ns, 59.423 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.405 | 16.405 | 16.405 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11405 | 0.25671 | 0.025671 | 0.025671 | 0.0 | 0.15 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36978 | 0.36978 | 0.36978 | 0.0 | 2.22 Other | | 0.01161 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229920 ave 229920 max 229920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229920 Ave neighs/atom = 114.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.986194291044, Press = -0.61565023445524 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -9896.3622 -9896.3622 -9968.6468 -9968.6468 279.74881 279.74881 27825.162 27825.162 -283.77435 -283.77435 47000 -9899.3449 -9899.3449 -9969.4675 -9969.4675 271.38176 271.38176 27814.032 27814.032 326.22758 326.22758 Loop time of 16.402 on 1 procs for 1000 steps with 2000 atoms Performance: 5.268 ns/day, 4.556 hours/ns, 60.968 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.016 | 16.016 | 16.016 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045586 | 0.045586 | 0.045586 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30915 | 0.30915 | 0.30915 | 0.0 | 1.88 Other | | 0.03148 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229978 ave 229978 max 229978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229978 Ave neighs/atom = 114.989 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.985399314414, Press = -0.847858941054568 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -9899.3449 -9899.3449 -9969.4675 -9969.4675 271.38176 271.38176 27814.032 27814.032 326.22758 326.22758 48000 -9897.8018 -9897.8018 -9969.035 -9969.035 275.67967 275.67967 27803.203 27803.203 1433.5724 1433.5724 Loop time of 16.7083 on 1 procs for 1000 steps with 2000 atoms Performance: 5.171 ns/day, 4.641 hours/ns, 59.850 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.32 | 16.32 | 16.32 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085648 | 0.085648 | 0.085648 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24902 | 0.24902 | 0.24902 | 0.0 | 1.49 Other | | 0.05315 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229746 ave 229746 max 229746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229746 Ave neighs/atom = 114.873 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.941790624487, Press = -0.912082644506354 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -9897.8018 -9897.8018 -9969.035 -9969.035 275.67967 275.67967 27803.203 27803.203 1433.5724 1433.5724 49000 -9898.8389 -9898.8389 -9968.4306 -9968.4306 269.32703 269.32703 27767.598 27767.598 3413.8533 3413.8533 Loop time of 16.1116 on 1 procs for 1000 steps with 2000 atoms Performance: 5.363 ns/day, 4.475 hours/ns, 62.067 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.776 | 15.776 | 15.776 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0852 | 0.0852 | 0.0852 | 0.0 | 0.53 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23889 | 0.23889 | 0.23889 | 0.0 | 1.48 Other | | 0.01123 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229716 ave 229716 max 229716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229716 Ave neighs/atom = 114.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.870078275787, Press = -0.283547102911923 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -9898.8389 -9898.8389 -9968.4306 -9968.4306 269.32703 269.32703 27767.598 27767.598 3413.8533 3413.8533 50000 -9897.4217 -9897.4217 -9968.1696 -9968.1696 273.80156 273.80156 27777.039 27777.039 2432.7509 2432.7509 Loop time of 15.7298 on 1 procs for 1000 steps with 2000 atoms Performance: 5.493 ns/day, 4.369 hours/ns, 63.573 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.303 | 15.303 | 15.303 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10559 | 0.10559 | 0.10559 | 0.0 | 0.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29026 | 0.29026 | 0.29026 | 0.0 | 1.85 Other | | 0.03139 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230252 ave 230252 max 230252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230252 Ave neighs/atom = 115.126 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.897020466625, Press = -1.27037965433253 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -9897.4217 -9897.4217 -9968.1696 -9968.1696 273.80156 273.80156 27777.039 27777.039 2432.7509 2432.7509 51000 -9895.5864 -9895.5864 -9968.0995 -9968.0995 280.63323 280.63323 27814.978 27814.978 727.57136 727.57136 Loop time of 15.9091 on 1 procs for 1000 steps with 2000 atoms Performance: 5.431 ns/day, 4.419 hours/ns, 62.857 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.521 | 15.521 | 15.521 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085655 | 0.085655 | 0.085655 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25069 | 0.25069 | 0.25069 | 0.0 | 1.58 Other | | 0.05167 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230240 ave 230240 max 230240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230240 Ave neighs/atom = 115.12 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.891281790656, Press = -1.57269060367049 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -9895.5864 -9895.5864 -9968.0995 -9968.0995 280.63323 280.63323 27814.978 27814.978 727.57136 727.57136 52000 -9899.224 -9899.224 -9970.3935 -9970.3935 275.43367 275.43367 27830.114 27830.114 -902.38377 -902.38377 Loop time of 15.096 on 1 procs for 1000 steps with 2000 atoms Performance: 5.723 ns/day, 4.193 hours/ns, 66.243 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.809 | 14.809 | 14.809 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085462 | 0.085462 | 0.085462 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16958 | 0.16958 | 0.16958 | 0.0 | 1.12 Other | | 0.03151 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230088 ave 230088 max 230088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230088 Ave neighs/atom = 115.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.919652531361, Press = -2.03906383503267 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -9899.224 -9899.224 -9970.3935 -9970.3935 275.43367 275.43367 27830.114 27830.114 -902.38377 -902.38377 53000 -9897.7038 -9897.7038 -9966.9499 -9966.9499 267.98935 267.98935 27824.627 27824.627 671.1805 671.1805 Loop time of 15.6312 on 1 procs for 1000 steps with 2000 atoms Performance: 5.527 ns/day, 4.342 hours/ns, 63.975 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.271 | 15.271 | 15.271 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12543 | 0.12543 | 0.12543 | 0.0 | 0.80 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22299 | 0.22299 | 0.22299 | 0.0 | 1.43 Other | | 0.01147 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229598 ave 229598 max 229598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229598 Ave neighs/atom = 114.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.925534672164, Press = -1.76019698190003 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -9897.7038 -9897.7038 -9966.9499 -9966.9499 267.98935 267.98935 27824.627 27824.627 671.1805 671.1805 54000 -9896.2772 -9896.2772 -9966.9749 -9966.9749 273.60753 273.60753 27848.646 27848.646 -746.34217 -746.34217 Loop time of 15.4546 on 1 procs for 1000 steps with 2000 atoms Performance: 5.591 ns/day, 4.293 hours/ns, 64.706 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.109 | 15.109 | 15.109 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025142 | 0.025142 | 0.025142 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30933 | 0.30933 | 0.30933 | 0.0 | 2.00 Other | | 0.01124 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229848 ave 229848 max 229848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229848 Ave neighs/atom = 114.924 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.942389932108, Press = -1.42302095129137 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -9896.2772 -9896.2772 -9966.9749 -9966.9749 273.60753 273.60753 27848.646 27848.646 -746.34217 -746.34217 55000 -9899.9344 -9899.9344 -9968.7343 -9968.7343 266.26291 266.26291 27815.149 27815.149 776.16023 776.16023 Loop time of 14.2965 on 1 procs for 1000 steps with 2000 atoms Performance: 6.043 ns/day, 3.971 hours/ns, 69.947 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.97 | 13.97 | 13.97 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045248 | 0.045248 | 0.045248 | 0.0 | 0.32 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 1.61 Other | | 0.0516 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229712 ave 229712 max 229712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229712 Ave neighs/atom = 114.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.970559788132, Press = -0.84430703315626 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -9899.9344 -9899.9344 -9968.7343 -9968.7343 266.26291 266.26291 27815.149 27815.149 776.16023 776.16023 56000 -9900.2011 -9900.2011 -9970.3209 -9970.3209 271.37104 271.37104 27827.967 27827.967 -1228.7096 -1228.7096 Loop time of 14.1183 on 1 procs for 1000 steps with 2000 atoms Performance: 6.120 ns/day, 3.922 hours/ns, 70.830 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.852 | 13.852 | 13.852 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065115 | 0.065115 | 0.065115 | 0.0 | 0.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.17017 | 0.17017 | 0.17017 | 0.0 | 1.21 Other | | 0.03132 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229858 ave 229858 max 229858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229858 Ave neighs/atom = 114.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.951688995519, Press = -1.2748121751963 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -9900.2011 -9900.2011 -9970.3209 -9970.3209 271.37104 271.37104 27827.967 27827.967 -1228.7096 -1228.7096 57000 -9897.7248 -9897.7248 -9968.1399 -9968.1399 272.51365 272.51365 27834.927 27834.927 -815.61185 -815.61185 Loop time of 14.0798 on 1 procs for 1000 steps with 2000 atoms Performance: 6.136 ns/day, 3.911 hours/ns, 71.024 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.763 | 13.763 | 13.763 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044813 | 0.044813 | 0.044813 | 0.0 | 0.32 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24021 | 0.24021 | 0.24021 | 0.0 | 1.71 Other | | 0.03138 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229758 ave 229758 max 229758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229758 Ave neighs/atom = 114.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.888518072177, Press = 0.0631617835221615 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -9897.7248 -9897.7248 -9968.1399 -9968.1399 272.51365 272.51365 27834.927 27834.927 -815.61185 -815.61185 58000 -9901.2692 -9901.2692 -9970.8886 -9970.8886 269.4344 269.4344 27828.63 27828.63 -186.42809 -186.42809 Loop time of 13.118 on 1 procs for 1000 steps with 2000 atoms Performance: 6.586 ns/day, 3.644 hours/ns, 76.231 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.872 | 12.872 | 12.872 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06497 | 0.06497 | 0.06497 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17003 | 0.17003 | 0.17003 | 0.0 | 1.30 Other | | 0.0113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229704 ave 229704 max 229704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229704 Ave neighs/atom = 114.852 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.852325255595, Press = -0.85531018942334 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -9901.2692 -9901.2692 -9970.8886 -9970.8886 269.4344 269.4344 27828.63 27828.63 -186.42809 -186.42809 59000 -9896.9234 -9896.9234 -9967.6518 -9967.6518 273.72636 273.72636 27801.237 27801.237 842.81597 842.81597 Loop time of 13.8776 on 1 procs for 1000 steps with 2000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.059 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.491 | 13.491 | 13.491 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044933 | 0.044933 | 0.044933 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31075 | 0.31075 | 0.31075 | 0.0 | 2.24 Other | | 0.0314 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229504 ave 229504 max 229504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229504 Ave neighs/atom = 114.752 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.804258812108, Press = -0.479414713303852 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -9896.9234 -9896.9234 -9967.6518 -9967.6518 273.72636 273.72636 27801.237 27801.237 842.81597 842.81597 60000 -9894.9741 -9894.9741 -9965.9511 -9965.9511 274.68866 274.68866 27800.459 27800.459 1211.8067 1211.8067 Loop time of 13.0673 on 1 procs for 1000 steps with 2000 atoms Performance: 6.612 ns/day, 3.630 hours/ns, 76.527 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.685 | 12.685 | 12.685 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084879 | 0.084879 | 0.084879 | 0.0 | 0.65 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.28599 | 0.28599 | 0.28599 | 0.0 | 2.19 Other | | 0.0113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230194 ave 230194 max 230194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230194 Ave neighs/atom = 115.097 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.793383882221, Press = -0.90327762461844 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -9894.9741 -9894.9741 -9965.9511 -9965.9511 274.68866 274.68866 27800.459 27800.459 1211.8067 1211.8067 61000 -9898.0334 -9898.0334 -9970.4129 -9970.4129 280.1163 280.1163 27845.294 27845.294 -1411.7465 -1411.7465 Loop time of 13.543 on 1 procs for 1000 steps with 2000 atoms Performance: 6.380 ns/day, 3.762 hours/ns, 73.839 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.136 | 13.136 | 13.136 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044803 | 0.044803 | 0.044803 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.33106 | 0.33106 | 0.33106 | 0.0 | 2.44 Other | | 0.03123 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230212 ave 230212 max 230212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230212 Ave neighs/atom = 115.106 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.819671027428, Press = -1.41299213517802 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -9898.0334 -9898.0334 -9970.4129 -9970.4129 280.1163 280.1163 27845.294 27845.294 -1411.7465 -1411.7465 62000 -9896.9431 -9896.9431 -9967.4272 -9967.4272 272.78075 272.78075 27840.452 27840.452 -958.86874 -958.86874 Loop time of 12.4475 on 1 procs for 1000 steps with 2000 atoms Performance: 6.941 ns/day, 3.458 hours/ns, 80.337 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.2 | 12.2 | 12.2 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064881 | 0.064881 | 0.064881 | 0.0 | 0.52 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15151 | 0.15151 | 0.15151 | 0.0 | 1.22 Other | | 0.03133 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229394 ave 229394 max 229394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229394 Ave neighs/atom = 114.697 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.846642372716, Press = -1.02562257153854 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -9896.9431 -9896.9431 -9967.4272 -9967.4272 272.78075 272.78075 27840.452 27840.452 -958.86874 -958.86874 63000 -9897.5195 -9897.5195 -9967.8601 -9967.8601 272.22529 272.22529 27849.116 27849.116 -1228.6329 -1228.6329 Loop time of 12.4542 on 1 procs for 1000 steps with 2000 atoms Performance: 6.937 ns/day, 3.459 hours/ns, 80.294 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.065 | 12.065 | 12.065 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024782 | 0.024782 | 0.024782 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31049 | 0.31049 | 0.31049 | 0.0 | 2.49 Other | | 0.05386 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229672 ave 229672 max 229672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229672 Ave neighs/atom = 114.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.84894062709, Press = -0.0760863350576665 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -9897.5195 -9897.5195 -9967.8601 -9967.8601 272.22529 272.22529 27849.116 27849.116 -1228.6329 -1228.6329 64000 -9899.0367 -9899.0367 -9968.5117 -9968.5117 268.87554 268.87554 27813.309 27813.309 206.73474 206.73474 Loop time of 12.5063 on 1 procs for 1000 steps with 2000 atoms Performance: 6.909 ns/day, 3.474 hours/ns, 79.960 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.258 | 12.258 | 12.258 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085291 | 0.085291 | 0.085291 | 0.0 | 0.68 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15116 | 0.15116 | 0.15116 | 0.0 | 1.21 Other | | 0.0115 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229626 ave 229626 max 229626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229626 Ave neighs/atom = 114.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.882441110409, Press = -0.547574428421561 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -9899.0367 -9899.0367 -9968.5117 -9968.5117 268.87554 268.87554 27813.309 27813.309 206.73474 206.73474 65000 -9897.5425 -9897.5425 -9968.0751 -9968.0751 272.96834 272.96834 27816.788 27816.788 314.0534 314.0534 Loop time of 12.4095 on 1 procs for 1000 steps with 2000 atoms Performance: 6.962 ns/day, 3.447 hours/ns, 80.584 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.08 | 12.08 | 12.08 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046363 | 0.046363 | 0.046363 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27136 | 0.27136 | 0.27136 | 0.0 | 2.19 Other | | 0.01148 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229872 ave 229872 max 229872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229872 Ave neighs/atom = 114.936 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.873848627876, Press = -1.73501409796814 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -9897.5425 -9897.5425 -9968.0751 -9968.0751 272.96834 272.96834 27816.788 27816.788 314.0534 314.0534 66000 -9900.5098 -9900.5098 -9968.6903 -9968.6903 263.86555 263.86555 27813.085 27813.085 152.39709 152.39709 Loop time of 12.82 on 1 procs for 1000 steps with 2000 atoms Performance: 6.739 ns/day, 3.561 hours/ns, 78.003 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.421 | 12.421 | 12.421 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09561 | 0.09561 | 0.09561 | 0.0 | 0.75 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25173 | 0.25173 | 0.25173 | 0.0 | 1.96 Other | | 0.05141 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230006 ave 230006 max 230006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230006 Ave neighs/atom = 115.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.821637407137, Press = -1.32899196925031 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -9900.5098 -9900.5098 -9968.6903 -9968.6903 263.86555 263.86555 27813.085 27813.085 152.39709 152.39709 67000 -9899.4623 -9899.4623 -9968.7853 -9968.7853 268.28739 268.28739 27779.178 27779.178 2649.7057 2649.7057 Loop time of 12.1136 on 1 procs for 1000 steps with 2000 atoms Performance: 7.132 ns/day, 3.365 hours/ns, 82.552 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044924 | 0.044924 | 0.044924 | 0.0 | 0.37 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.21079 | 0.21079 | 0.21079 | 0.0 | 1.74 Other | | 0.01122 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229820 ave 229820 max 229820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229820 Ave neighs/atom = 114.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.81431735161, Press = -1.20052476458484 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -9899.4623 -9899.4623 -9968.7853 -9968.7853 268.28739 268.28739 27779.178 27779.178 2649.7057 2649.7057 68000 -9895.1369 -9895.1369 -9967.3006 -9967.3006 279.28097 279.28097 27802.086 27802.086 1456.1946 1456.1946 Loop time of 13.0391 on 1 procs for 1000 steps with 2000 atoms Performance: 6.626 ns/day, 3.622 hours/ns, 76.693 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.642 | 12.642 | 12.642 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 0.88 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23075 | 0.23075 | 0.23075 | 0.0 | 1.77 Other | | 0.05137 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230160 ave 230160 max 230160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230160 Ave neighs/atom = 115.08 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.821923125619, Press = -2.0917131728176 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -9895.1369 -9895.1369 -9967.3006 -9967.3006 279.28097 279.28097 27802.086 27802.086 1456.1946 1456.1946 69000 -9898.4326 -9898.4326 -9969.7683 -9969.7683 276.07657 276.07657 27857.855 27857.855 -1672.7742 -1672.7742 Loop time of 12.8168 on 1 procs for 1000 steps with 2000 atoms Performance: 6.741 ns/day, 3.560 hours/ns, 78.023 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.63 | 12.63 | 12.63 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04476 | 0.04476 | 0.04476 | 0.0 | 0.35 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13106 | 0.13106 | 0.13106 | 0.0 | 1.02 Other | | 0.01139 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230140 ave 230140 max 230140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230140 Ave neighs/atom = 115.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.79031435391, Press = -1.22302172155009 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -9898.4326 -9898.4326 -9969.7683 -9969.7683 276.07657 276.07657 27857.855 27857.855 -1672.7742 -1672.7742 70000 -9898.3484 -9898.3484 -9968.8511 -9968.8511 272.85249 272.85249 27863.945 27863.945 -3002.0982 -3002.0982 Loop time of 12.4467 on 1 procs for 1000 steps with 2000 atoms Performance: 6.942 ns/day, 3.457 hours/ns, 80.343 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.21 | 12.21 | 12.21 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044496 | 0.044496 | 0.044496 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18059 | 0.18059 | 0.18059 | 0.0 | 1.45 Other | | 0.0112 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229324 ave 229324 max 229324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229324 Ave neighs/atom = 114.662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.793539365283, Press = -1.5253084351123 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -9898.3484 -9898.3484 -9968.8511 -9968.8511 272.85249 272.85249 27863.945 27863.945 -3002.0982 -3002.0982 71000 -9894.7648 -9894.7648 -9965.9163 -9965.9163 275.36369 275.36369 27864.849 27864.849 -1623.7604 -1623.7604 Loop time of 12.8094 on 1 procs for 1000 steps with 2000 atoms Performance: 6.745 ns/day, 3.558 hours/ns, 78.068 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.542 | 12.542 | 12.542 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044872 | 0.044872 | 0.044872 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19125 | 0.19125 | 0.19125 | 0.0 | 1.49 Other | | 0.03148 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229358 ave 229358 max 229358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229358 Ave neighs/atom = 114.679 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.816275680117, Press = -0.708587742266495 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -9894.7648 -9894.7648 -9965.9163 -9965.9163 275.36369 275.36369 27864.849 27864.849 -1623.7604 -1623.7604 72000 -9896.7555 -9896.7555 -9967.7808 -9967.7808 274.87528 274.87528 27843.862 27843.862 -925.45395 -925.45395 Loop time of 12.3717 on 1 procs for 1000 steps with 2000 atoms Performance: 6.984 ns/day, 3.437 hours/ns, 80.829 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.164 | 12.164 | 12.164 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045177 | 0.045177 | 0.045177 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 1.23 Other | | 0.01141 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229650 ave 229650 max 229650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229650 Ave neighs/atom = 114.825 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.809657369626, Press = -1.33599626143152 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -9896.7555 -9896.7555 -9967.7808 -9967.7808 274.87528 274.87528 27843.862 27843.862 -925.45395 -925.45395 73000 -9899.4354 -9899.4354 -9970.5221 -9970.5221 275.11293 275.11293 27847.499 27847.499 -1193.3007 -1193.3007 Loop time of 13.0336 on 1 procs for 1000 steps with 2000 atoms Performance: 6.629 ns/day, 3.620 hours/ns, 76.725 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.805 | 12.805 | 12.805 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024887 | 0.024887 | 0.024887 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13171 | 0.13171 | 0.13171 | 0.0 | 1.01 Other | | 0.07218 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229588 ave 229588 max 229588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229588 Ave neighs/atom = 114.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.804698947108, Press = -1.91693406325777 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -9899.4354 -9899.4354 -9970.5221 -9970.5221 275.11293 275.11293 27847.499 27847.499 -1193.3007 -1193.3007 74000 -9895.8519 -9895.8519 -9968.9517 -9968.9517 282.90383 282.90383 27874.601 27874.601 -2939.3897 -2939.3897 Loop time of 14.4456 on 1 procs for 1000 steps with 2000 atoms Performance: 5.981 ns/day, 4.013 hours/ns, 69.225 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.117 | 14.117 | 14.117 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064852 | 0.064852 | 0.064852 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25263 | 0.25263 | 0.25263 | 0.0 | 1.75 Other | | 0.01148 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229264 ave 229264 max 229264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229264 Ave neighs/atom = 114.632 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.80837101096, Press = -1.19619838843305 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -9895.8519 -9895.8519 -9968.9517 -9968.9517 282.90383 282.90383 27874.601 27874.601 -2939.3897 -2939.3897 75000 -9897.3104 -9897.3104 -9967.291 -9967.291 270.83222 270.83222 27826.589 27826.589 -122.48714 -122.48714 Loop time of 14.4441 on 1 procs for 1000 steps with 2000 atoms Performance: 5.982 ns/day, 4.012 hours/ns, 69.233 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.195 | 14.195 | 14.195 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044842 | 0.044842 | 0.044842 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.92 Other | | 0.07159 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229356 ave 229356 max 229356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229356 Ave neighs/atom = 114.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.799370035997, Press = -0.750366265908716 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -9897.3104 -9897.3104 -9967.291 -9967.291 270.83222 270.83222 27826.589 27826.589 -122.48714 -122.48714 76000 -9899.6979 -9899.6979 -9970.2255 -9970.2255 272.94917 272.94917 27849.328 27849.328 -1347.8056 -1347.8056 Loop time of 14.1085 on 1 procs for 1000 steps with 2000 atoms Performance: 6.124 ns/day, 3.919 hours/ns, 70.879 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.778 | 13.778 | 13.778 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085863 | 0.085863 | 0.085863 | 0.0 | 0.61 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19334 | 0.19334 | 0.19334 | 0.0 | 1.37 Other | | 0.05168 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229804 ave 229804 max 229804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229804 Ave neighs/atom = 114.902 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.790758077251, Press = -0.235372030559754 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -9899.6979 -9899.6979 -9970.2255 -9970.2255 272.94917 272.94917 27849.328 27849.328 -1347.8056 -1347.8056 77000 -9896.7933 -9896.7933 -9968.7847 -9968.7847 278.61429 278.61429 27840.269 27840.269 -859.71105 -859.71105 Loop time of 14.8825 on 1 procs for 1000 steps with 2000 atoms Performance: 5.805 ns/day, 4.134 hours/ns, 67.193 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.473 | 14.473 | 14.473 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085176 | 0.085176 | 0.085176 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29297 | 0.29297 | 0.29297 | 0.0 | 1.97 Other | | 0.03165 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229432 ave 229432 max 229432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229432 Ave neighs/atom = 114.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.751986173728, Press = -0.470695755292257 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -9896.7933 -9896.7933 -9968.7847 -9968.7847 278.61429 278.61429 27840.269 27840.269 -859.71105 -859.71105 78000 -9894.6479 -9894.6479 -9967.5776 -9967.5776 282.24543 282.24543 27830.432 27830.432 -631.3671 -631.3671 Loop time of 14.8897 on 1 procs for 1000 steps with 2000 atoms Performance: 5.803 ns/day, 4.136 hours/ns, 67.160 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.66 | 14.66 | 14.66 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025239 | 0.025239 | 0.025239 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13305 | 0.13305 | 0.13305 | 0.0 | 0.89 Other | | 0.07153 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229496 ave 229496 max 229496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229496 Ave neighs/atom = 114.748 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.734796374558, Press = -0.956099044659877 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -9894.6479 -9894.6479 -9967.5776 -9967.5776 282.24543 282.24543 27830.432 27830.432 -631.3671 -631.3671 79000 -9897.8764 -9897.8764 -9967.564 -9967.564 269.69842 269.69842 27875.085 27875.085 -3174.671 -3174.671 Loop time of 14.9143 on 1 procs for 1000 steps with 2000 atoms Performance: 5.793 ns/day, 4.143 hours/ns, 67.050 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.644 | 14.644 | 14.644 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08503 | 0.08503 | 0.08503 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15327 | 0.15327 | 0.15327 | 0.0 | 1.03 Other | | 0.03169 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229750 ave 229750 max 229750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229750 Ave neighs/atom = 114.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.751033974156, Press = -0.776094955511937 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -9897.8764 -9897.8764 -9967.564 -9967.564 269.69842 269.69842 27875.085 27875.085 -3174.671 -3174.671 80000 -9899.2353 -9899.2353 -9968.6549 -9968.6549 268.66107 268.66107 27826.458 27826.458 -273.52441 -273.52441 Loop time of 15.105 on 1 procs for 1000 steps with 2000 atoms Performance: 5.720 ns/day, 4.196 hours/ns, 66.203 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.764 | 14.764 | 14.764 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20398 | 0.20398 | 0.20398 | 0.0 | 1.35 Other | | 0.03159 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229454 ave 229454 max 229454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229454 Ave neighs/atom = 114.727 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.77866886179, Press = -0.906103629342522 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -9899.2353 -9899.2353 -9968.6549 -9968.6549 268.66107 268.66107 27826.458 27826.458 -273.52441 -273.52441 81000 -9898.0191 -9898.0191 -9970.6963 -9970.6963 281.26821 281.26821 27861.873 27861.873 -2104.9709 -2104.9709 Loop time of 14.7613 on 1 procs for 1000 steps with 2000 atoms Performance: 5.853 ns/day, 4.100 hours/ns, 67.745 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.392 | 14.392 | 14.392 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10466 | 0.10466 | 0.10466 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23316 | 0.23316 | 0.23316 | 0.0 | 1.58 Other | | 0.03143 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229806 ave 229806 max 229806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229806 Ave neighs/atom = 114.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.766868164301, Press = -1.07979287692943 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -9898.0191 -9898.0191 -9970.6963 -9970.6963 281.26821 281.26821 27861.873 27861.873 -2104.9709 -2104.9709 82000 -9899.5376 -9899.5376 -9969.0156 -9969.0156 268.88713 268.88713 27869.738 27869.738 -2020.8336 -2020.8336 Loop time of 13.8394 on 1 procs for 1000 steps with 2000 atoms Performance: 6.243 ns/day, 3.844 hours/ns, 72.257 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.539 | 13.539 | 13.539 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044931 | 0.044931 | 0.044931 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24386 | 0.24386 | 0.24386 | 0.0 | 1.76 Other | | 0.01155 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229210 ave 229210 max 229210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229210 Ave neighs/atom = 114.605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.717175964196, Press = -0.845841151727493 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -9899.5376 -9899.5376 -9969.0156 -9969.0156 268.88713 268.88713 27869.738 27869.738 -2020.8336 -2020.8336 83000 -9900.1772 -9900.1772 -9968.5177 -9968.5177 264.48471 264.48471 27828.943 27828.943 -139.57731 -139.57731 Loop time of 14.253 on 1 procs for 1000 steps with 2000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.161 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.952 | 13.952 | 13.952 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084701 | 0.084701 | 0.084701 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19256 | 0.19256 | 0.19256 | 0.0 | 1.35 Other | | 0.02421 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229152 ave 229152 max 229152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229152 Ave neighs/atom = 114.576 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.706706414553, Press = -0.364836791385277 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -9900.1772 -9900.1772 -9968.5177 -9968.5177 264.48471 264.48471 27828.943 27828.943 -139.57731 -139.57731 84000 -9898.7553 -9898.7553 -9969.8806 -9969.8806 275.26213 275.26213 27841.498 27841.498 -935.52735 -935.52735 Loop time of 14.5137 on 1 procs for 1000 steps with 2000 atoms Performance: 5.953 ns/day, 4.032 hours/ns, 68.900 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.06 | 14.06 | 14.06 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084878 | 0.084878 | 0.084878 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.30407 | 0.30407 | 0.30407 | 0.0 | 2.10 Other | | 0.06517 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229716 ave 229716 max 229716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229716 Ave neighs/atom = 114.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.703557335839, Press = -0.689872484218055 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -9898.7553 -9898.7553 -9969.8806 -9969.8806 275.26213 275.26213 27841.498 27841.498 -935.52735 -935.52735 85000 -9900.9816 -9900.9816 -9968.9952 -9968.9952 263.21968 263.21968 27811.34 27811.34 612.98555 612.98555 Loop time of 14.0416 on 1 procs for 1000 steps with 2000 atoms Performance: 6.153 ns/day, 3.900 hours/ns, 71.217 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.741 | 13.741 | 13.741 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064807 | 0.064807 | 0.064807 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22418 | 0.22418 | 0.22418 | 0.0 | 1.60 Other | | 0.01174 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229414 ave 229414 max 229414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229414 Ave neighs/atom = 114.707 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.70547853906, Press = -0.707145896873472 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -9900.9816 -9900.9816 -9968.9952 -9968.9952 263.21968 263.21968 27811.34 27811.34 612.98555 612.98555 86000 -9896.6486 -9896.6486 -9967.0968 -9967.0968 272.64193 272.64193 27761.26 27761.26 4313.7823 4313.7823 Loop time of 13.7879 on 1 procs for 1000 steps with 2000 atoms Performance: 6.266 ns/day, 3.830 hours/ns, 72.527 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.498 | 13.498 | 13.498 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064913 | 0.064913 | 0.064913 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19361 | 0.19361 | 0.19361 | 0.0 | 1.40 Other | | 0.03161 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229874 ave 229874 max 229874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229874 Ave neighs/atom = 114.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.689802192596, Press = -0.76539050314162 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -9896.6486 -9896.6486 -9967.0968 -9967.0968 272.64193 272.64193 27761.26 27761.26 4313.7823 4313.7823 87000 -9900.1167 -9900.1167 -9969.5369 -9969.5369 268.66369 268.66369 27833.353 27833.353 -442.8124 -442.8124 Loop time of 13.8553 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.174 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.525 | 13.525 | 13.525 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045009 | 0.045009 | 0.045009 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23372 | 0.23372 | 0.23372 | 0.0 | 1.69 Other | | 0.05162 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230486 ave 230486 max 230486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230486 Ave neighs/atom = 115.243 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.68286363831, Press = -1.56248020931923 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -9900.1167 -9900.1167 -9969.5369 -9969.5369 268.66369 268.66369 27833.353 27833.353 -442.8124 -442.8124 88000 -9897.0446 -9897.0446 -9967.5767 -9967.5767 272.9666 272.9666 27850.394 27850.394 -1409.115 -1409.115 Loop time of 14.8717 on 1 procs for 1000 steps with 2000 atoms Performance: 5.810 ns/day, 4.131 hours/ns, 67.242 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.472 | 14.472 | 14.472 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084768 | 0.084768 | 0.084768 | 0.0 | 0.57 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21366 | 0.21366 | 0.21366 | 0.0 | 1.44 Other | | 0.1016 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229582 ave 229582 max 229582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229582 Ave neighs/atom = 114.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.706536409989, Press = -1.38157277269673 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -9897.0446 -9897.0446 -9967.5767 -9967.5767 272.9666 272.9666 27850.394 27850.394 -1409.115 -1409.115 89000 -9897.4423 -9897.4423 -9967.9551 -9967.9551 272.89187 272.89187 27891.643 27891.643 -4071.4735 -4071.4735 Loop time of 14.0233 on 1 procs for 1000 steps with 2000 atoms Performance: 6.161 ns/day, 3.895 hours/ns, 71.310 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.694 | 13.694 | 13.694 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079061 | 0.079061 | 0.079061 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23847 | 0.23847 | 0.23847 | 0.0 | 1.70 Other | | 0.01162 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229560 ave 229560 max 229560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229560 Ave neighs/atom = 114.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.711499200303, Press = -1.39026819028815 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -9897.4423 -9897.4423 -9967.9551 -9967.9551 272.89187 272.89187 27891.643 27891.643 -4071.4735 -4071.4735 90000 -9898.6891 -9898.6891 -9969.0084 -9969.0084 272.14303 272.14303 27815.441 27815.441 360.62115 360.62115 Loop time of 14.0678 on 1 procs for 1000 steps with 2000 atoms Performance: 6.142 ns/day, 3.908 hours/ns, 71.084 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.753 | 13.753 | 13.753 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025724 | 0.025724 | 0.025724 | 0.0 | 0.18 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.23766 | 0.23766 | 0.23766 | 0.0 | 1.69 Other | | 0.05158 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229116 ave 229116 max 229116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229116 Ave neighs/atom = 114.558 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.702972715144, Press = -0.727794584620527 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -9898.6891 -9898.6891 -9969.0084 -9969.0084 272.14303 272.14303 27815.441 27815.441 360.62115 360.62115 91000 -9898.3477 -9898.3477 -9969.9069 -9969.9069 276.94135 276.94135 27820.08 27820.08 -137.65823 -137.65823 Loop time of 13.7643 on 1 procs for 1000 steps with 2000 atoms Performance: 6.277 ns/day, 3.823 hours/ns, 72.652 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.374 | 13.374 | 13.374 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044989 | 0.044989 | 0.044989 | 0.0 | 0.33 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.31396 | 0.31396 | 0.31396 | 0.0 | 2.28 Other | | 0.03167 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229876 ave 229876 max 229876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229876 Ave neighs/atom = 114.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.701062304119, Press = -0.926050051722193 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -9898.3477 -9898.3477 -9969.9069 -9969.9069 276.94135 276.94135 27820.08 27820.08 -137.65823 -137.65823 92000 -9900.4377 -9900.4377 -9969.8891 -9969.8891 268.7841 268.7841 27805.761 27805.761 1011.8184 1011.8184 Loop time of 13.2826 on 1 procs for 1000 steps with 2000 atoms Performance: 6.505 ns/day, 3.690 hours/ns, 75.287 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.862 | 12.862 | 12.862 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14509 | 0.14509 | 0.14509 | 0.0 | 1.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26329 | 0.26329 | 0.26329 | 0.0 | 1.98 Other | | 0.01172 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229626 ave 229626 max 229626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229626 Ave neighs/atom = 114.813 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.658897602234, Press = -0.888152089952794 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -9900.4377 -9900.4377 -9969.8891 -9969.8891 268.7841 268.7841 27805.761 27805.761 1011.8184 1011.8184 93000 -9898.5874 -9898.5874 -9968.1461 -9968.1461 269.19955 269.19955 27755.984 27755.984 3549.1351 3549.1351 Loop time of 13.1925 on 1 procs for 1000 steps with 2000 atoms Performance: 6.549 ns/day, 3.665 hours/ns, 75.801 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.903 | 12.903 | 12.903 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064632 | 0.064632 | 0.064632 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17296 | 0.17296 | 0.17296 | 0.0 | 1.31 Other | | 0.05158 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229622 ave 229622 max 229622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229622 Ave neighs/atom = 114.811 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.667194377363, Press = -0.978264180691645 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -9898.5874 -9898.5874 -9968.1461 -9968.1461 269.19955 269.19955 27755.984 27755.984 3549.1351 3549.1351 94000 -9894.882 -9894.882 -9969.2135 -9969.2135 287.67056 287.67056 27832.113 27832.113 -571.34548 -571.34548 Loop time of 14.1324 on 1 procs for 1000 steps with 2000 atoms Performance: 6.114 ns/day, 3.926 hours/ns, 70.759 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.872 | 13.872 | 13.872 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044833 | 0.044833 | 0.044833 | 0.0 | 0.32 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20419 | 0.20419 | 0.20419 | 0.0 | 1.44 Other | | 0.01169 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230492 ave 230492 max 230492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230492 Ave neighs/atom = 115.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.686442438138, Press = -1.22500598846633 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -9894.882 -9894.882 -9969.2135 -9969.2135 287.67056 287.67056 27832.113 27832.113 -571.34548 -571.34548 95000 -9898.7692 -9898.7692 -9968.9877 -9968.9877 271.75283 271.75283 27824.915 27824.915 -251.01994 -251.01994 Loop time of 13.6618 on 1 procs for 1000 steps with 2000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.197 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.351 | 13.351 | 13.351 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085159 | 0.085159 | 0.085159 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19375 | 0.19375 | 0.19375 | 0.0 | 1.42 Other | | 0.0316 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229542 ave 229542 max 229542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229542 Ave neighs/atom = 114.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.683285855775, Press = -1.20174307370707 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -9898.7692 -9898.7692 -9968.9877 -9968.9877 271.75283 271.75283 27824.915 27824.915 -251.01994 -251.01994 96000 -9901.185 -9901.185 -9971.2071 -9971.2071 270.99247 270.99247 27805.483 27805.483 1415.4519 1415.4519 Loop time of 13.9187 on 1 procs for 1000 steps with 2000 atoms Performance: 6.207 ns/day, 3.866 hours/ns, 71.846 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.608 | 13.608 | 13.608 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064948 | 0.064948 | 0.064948 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.214 | 0.214 | 0.214 | 0.0 | 1.54 Other | | 0.0317 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229732 ave 229732 max 229732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229732 Ave neighs/atom = 114.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.667517051232, Press = -1.25380032418386 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -9901.185 -9901.185 -9971.2071 -9971.2071 270.99247 270.99247 27805.483 27805.483 1415.4519 1415.4519 97000 -9897.3486 -9897.3486 -9967.9831 -9967.9831 273.3628 273.3628 27826.061 27826.061 258.74843 258.74843 Loop time of 13.6481 on 1 procs for 1000 steps with 2000 atoms Performance: 6.331 ns/day, 3.791 hours/ns, 73.270 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.338 | 13.338 | 13.338 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064831 | 0.064831 | 0.064831 | 0.0 | 0.48 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21356 | 0.21356 | 0.21356 | 0.0 | 1.56 Other | | 0.03173 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229760 ave 229760 max 229760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229760 Ave neighs/atom = 114.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.643972162245, Press = -1.03522237084773 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -9897.3486 -9897.3486 -9967.9831 -9967.9831 273.3628 273.3628 27826.061 27826.061 258.74843 258.74843 98000 -9900.332 -9900.332 -9969.6768 -9969.6768 268.37133 268.37133 27845.088 27845.088 -772.82797 -772.82797 Loop time of 14.0195 on 1 procs for 1000 steps with 2000 atoms Performance: 6.163 ns/day, 3.894 hours/ns, 71.329 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095109 | 0.095109 | 0.095109 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23436 | 0.23436 | 0.23436 | 0.0 | 1.67 Other | | 0.07161 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229582 ave 229582 max 229582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229582 Ave neighs/atom = 114.791 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.611153068004, Press = -0.911762362265441 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -9900.332 -9900.332 -9969.6768 -9969.6768 268.37133 268.37133 27845.088 27845.088 -772.82797 -772.82797 99000 -9899.7328 -9899.7328 -9969.897 -9969.897 271.54259 271.54259 27854.697 27854.697 -1709.9839 -1709.9839 Loop time of 13.9446 on 1 procs for 1000 steps with 2000 atoms Performance: 6.196 ns/day, 3.874 hours/ns, 71.712 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.675 | 13.675 | 13.675 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02454 | 0.02454 | 0.02454 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21359 | 0.21359 | 0.21359 | 0.0 | 1.53 Other | | 0.03144 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229420 ave 229420 max 229420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229420 Ave neighs/atom = 114.71 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.60866416127, Press = -0.441799771778472 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -9899.7328 -9899.7328 -9969.897 -9969.897 271.54259 271.54259 27854.697 27854.697 -1709.9839 -1709.9839 100000 -9895.73 -9895.73 -9967.7401 -9967.7401 278.68662 278.68662 27856.738 27856.738 -1670.1163 -1670.1163 Loop time of 13.7724 on 1 procs for 1000 steps with 2000 atoms Performance: 6.273 ns/day, 3.826 hours/ns, 72.609 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.403 | 13.403 | 13.403 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044569 | 0.044569 | 0.044569 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29347 | 0.29347 | 0.29347 | 0.0 | 2.13 Other | | 0.03144 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229426 ave 229426 max 229426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229426 Ave neighs/atom = 114.713 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.601756143664, Press = -0.589138273478025 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -9895.73 -9895.73 -9967.7401 -9967.7401 278.68662 278.68662 27856.738 27856.738 -1670.1163 -1670.1163 101000 -9900.2734 -9900.2734 -9969.1583 -9969.1583 266.59159 266.59159 27827.051 27827.051 -531.129 -531.129 Loop time of 13.1154 on 1 procs for 1000 steps with 2000 atoms Performance: 6.588 ns/day, 3.643 hours/ns, 76.246 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.79 | 12.79 | 12.79 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10066 | 0.10066 | 0.10066 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19331 | 0.19331 | 0.19331 | 0.0 | 1.47 Other | | 0.03152 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229458 ave 229458 max 229458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229458 Ave neighs/atom = 114.729 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.600882720031, Press = -0.0233767674062402 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -9900.2734 -9900.2734 -9969.1583 -9969.1583 266.59159 266.59159 27827.051 27827.051 -531.129 -531.129 102000 -9898.7043 -9898.7043 -9970.2653 -9970.2653 276.94843 276.94843 27802.717 27802.717 1415.4288 1415.4288 Loop time of 13.0293 on 1 procs for 1000 steps with 2000 atoms Performance: 6.631 ns/day, 3.619 hours/ns, 76.750 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.818 | 12.818 | 12.818 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044808 | 0.044808 | 0.044808 | 0.0 | 0.34 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15427 | 0.15427 | 0.15427 | 0.0 | 1.18 Other | | 0.01193 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229946 ave 229946 max 229946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229946 Ave neighs/atom = 114.973 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.600821550367, Press = -0.503801091118875 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -9898.7043 -9898.7043 -9970.2653 -9970.2653 276.94843 276.94843 27802.717 27802.717 1415.4288 1415.4288 103000 -9897.2572 -9897.2572 -9968.7643 -9968.7643 276.74004 276.74004 27820.489 27820.489 740.2292 740.2292 Loop time of 13.2896 on 1 procs for 1000 steps with 2000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.247 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.955 | 12.955 | 12.955 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064413 | 0.064413 | 0.064413 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25878 | 0.25878 | 0.25878 | 0.0 | 1.95 Other | | 0.01133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229802 ave 229802 max 229802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229802 Ave neighs/atom = 114.901 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.584691336828, Press = -0.580868721683136 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -9897.2572 -9897.2572 -9968.7643 -9968.7643 276.74004 276.74004 27820.489 27820.489 740.2292 740.2292 104000 -9898.7215 -9898.7215 -9968.82 -9968.82 271.28868 271.28868 27804.969 27804.969 978.57405 978.57405 Loop time of 14.0183 on 1 procs for 1000 steps with 2000 atoms Performance: 6.163 ns/day, 3.894 hours/ns, 71.335 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.709 | 13.709 | 13.709 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083932 | 0.083932 | 0.083932 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21402 | 0.21402 | 0.21402 | 0.0 | 1.53 Other | | 0.01159 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229732 ave 229732 max 229732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229732 Ave neighs/atom = 114.866 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.556345244003, Press = -1.02650800836223 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -9898.7215 -9898.7215 -9968.82 -9968.82 271.28868 271.28868 27804.969 27804.969 978.57405 978.57405 105000 -9900.3867 -9900.3867 -9968.8882 -9968.8882 265.1079 265.1079 27807.991 27807.991 516.93237 516.93237 Loop time of 12.8709 on 1 procs for 1000 steps with 2000 atoms Performance: 6.713 ns/day, 3.575 hours/ns, 77.694 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.601 | 12.601 | 12.601 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044753 | 0.044753 | 0.044753 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17352 | 0.17352 | 0.17352 | 0.0 | 1.35 Other | | 0.05147 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230140 ave 230140 max 230140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230140 Ave neighs/atom = 115.07 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.546809508526, Press = -1.15509495439851 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -9900.3867 -9900.3867 -9968.8882 -9968.8882 265.1079 265.1079 27807.991 27807.991 516.93237 516.93237 106000 -9897.3367 -9897.3367 -9967.3098 -9967.3098 270.80323 270.80323 27822.011 27822.011 346.9528 346.9528 Loop time of 13.0839 on 1 procs for 1000 steps with 2000 atoms Performance: 6.604 ns/day, 3.634 hours/ns, 76.430 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.804 | 12.804 | 12.804 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044803 | 0.044803 | 0.044803 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.18373 | 0.18373 | 0.18373 | 0.0 | 1.40 Other | | 0.05145 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229932 ave 229932 max 229932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229932 Ave neighs/atom = 114.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.550024801579, Press = -0.544109695608784 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -9897.3367 -9897.3367 -9967.3098 -9967.3098 270.80323 270.80323 27822.011 27822.011 346.9528 346.9528 107000 -9894.8621 -9894.8621 -9965.8753 -9965.8753 274.82863 274.82863 27802.016 27802.016 2022.8618 2022.8618 Loop time of 12.7868 on 1 procs for 1000 steps with 2000 atoms Performance: 6.757 ns/day, 3.552 hours/ns, 78.205 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.517 | 12.517 | 12.517 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024558 | 0.024558 | 0.024558 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18358 | 0.18358 | 0.18358 | 0.0 | 1.44 Other | | 0.06155 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229806 ave 229806 max 229806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229806 Ave neighs/atom = 114.903 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.553769630701, Press = -0.643946647465418 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -9894.8621 -9894.8621 -9965.8753 -9965.8753 274.82863 274.82863 27802.016 27802.016 2022.8618 2022.8618 108000 -9900.1359 -9900.1359 -9969.3634 -9969.3634 267.91774 267.91774 27782.63 27782.63 2296.7754 2296.7754 Loop time of 12.5431 on 1 procs for 1000 steps with 2000 atoms Performance: 6.888 ns/day, 3.484 hours/ns, 79.725 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.183 | 12.183 | 12.183 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10481 | 0.10481 | 0.10481 | 0.0 | 0.84 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24328 | 0.24328 | 0.24328 | 0.0 | 1.94 Other | | 0.01147 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230012 ave 230012 max 230012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230012 Ave neighs/atom = 115.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.571875780957, Press = -0.631038194479095 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -9900.1359 -9900.1359 -9969.3634 -9969.3634 267.91774 267.91774 27782.63 27782.63 2296.7754 2296.7754 109000 -9897.5226 -9897.5226 -9968.8034 -9968.8034 275.86435 275.86435 27817.87 27817.87 571.13318 571.13318 Loop time of 13.079 on 1 procs for 1000 steps with 2000 atoms Performance: 6.606 ns/day, 3.633 hours/ns, 76.459 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.78 | 12.78 | 12.78 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064358 | 0.064358 | 0.064358 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20344 | 0.20344 | 0.20344 | 0.0 | 1.56 Other | | 0.03147 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230266 ave 230266 max 230266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230266 Ave neighs/atom = 115.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.567197516728, Press = -0.367702892602896 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -9897.5226 -9897.5226 -9968.8034 -9968.8034 275.86435 275.86435 27817.87 27817.87 571.13318 571.13318 110000 -9897.6326 -9897.6326 -9969.7559 -9969.7559 279.12497 279.12497 27776.844 27776.844 3393.7491 3393.7491 Loop time of 12.5172 on 1 procs for 1000 steps with 2000 atoms Performance: 6.903 ns/day, 3.477 hours/ns, 79.890 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.228 | 12.228 | 12.228 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064426 | 0.064426 | 0.064426 | 0.0 | 0.51 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21333 | 0.21333 | 0.21333 | 0.0 | 1.70 Other | | 0.01141 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229798 ave 229798 max 229798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229798 Ave neighs/atom = 114.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.571975460809, Press = -0.691045558335346 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -9897.6326 -9897.6326 -9969.7559 -9969.7559 279.12497 279.12497 27776.844 27776.844 3393.7491 3393.7491 111000 -9899.473 -9899.473 -9969.0445 -9969.0445 269.24896 269.24896 27805.242 27805.242 1158.495 1158.495 Loop time of 12.9447 on 1 procs for 1000 steps with 2000 atoms Performance: 6.675 ns/day, 3.596 hours/ns, 77.252 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.652 | 12.652 | 12.652 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044462 | 0.044462 | 0.044462 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19637 | 0.19637 | 0.19637 | 0.0 | 1.52 Other | | 0.05151 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230066 ave 230066 max 230066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230066 Ave neighs/atom = 115.033 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.598817489278, Press = -0.66556920035268 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -9899.473 -9899.473 -9969.0445 -9969.0445 269.24896 269.24896 27805.242 27805.242 1158.495 1158.495 112000 -9897.8459 -9897.8459 -9968.702 -9968.702 274.22071 274.22071 27798.522 27798.522 1593.7631 1593.7631 Loop time of 13.2476 on 1 procs for 1000 steps with 2000 atoms Performance: 6.522 ns/day, 3.680 hours/ns, 75.485 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.958 | 12.958 | 12.958 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024616 | 0.024616 | 0.024616 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25354 | 0.25354 | 0.25354 | 0.0 | 1.91 Other | | 0.01141 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229924 ave 229924 max 229924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229924 Ave neighs/atom = 114.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.585743148618, Press = -0.536871431342725 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -9897.8459 -9897.8459 -9968.702 -9968.702 274.22071 274.22071 27798.522 27798.522 1593.7631 1593.7631 113000 -9900.7026 -9900.7026 -9969.6269 -9969.6269 266.74402 266.74402 27805.644 27805.644 1577.1717 1577.1717 Loop time of 12.7269 on 1 procs for 1000 steps with 2000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.574 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.449 | 12.449 | 12.449 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044459 | 0.044459 | 0.044459 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20255 | 0.20255 | 0.20255 | 0.0 | 1.59 Other | | 0.03129 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229996 ave 229996 max 229996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229996 Ave neighs/atom = 114.998 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.559098618656, Press = -0.469859682013548 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -9900.7026 -9900.7026 -9969.6269 -9969.6269 266.74402 266.74402 27805.644 27805.644 1577.1717 1577.1717 114000 -9897.899 -9897.899 -9968.4773 -9968.4773 273.14535 273.14535 27788.4 27788.4 2122.8392 2122.8392 Loop time of 13.3528 on 1 procs for 1000 steps with 2000 atoms Performance: 6.471 ns/day, 3.709 hours/ns, 74.891 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.083 | 13.083 | 13.083 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064703 | 0.064703 | 0.064703 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17402 | 0.17402 | 0.17402 | 0.0 | 1.30 Other | | 0.03148 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229630 ave 229630 max 229630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229630 Ave neighs/atom = 114.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.550638009145, Press = -0.382222043293601 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -9897.899 -9897.899 -9968.4773 -9968.4773 273.14535 273.14535 27788.4 27788.4 2122.8392 2122.8392 115000 -9900.8834 -9900.8834 -9971.6695 -9971.6695 273.94922 273.94922 27818.732 27818.732 533.36067 533.36067 Loop time of 13.573 on 1 procs for 1000 steps with 2000 atoms Performance: 6.366 ns/day, 3.770 hours/ns, 73.675 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.204 | 13.204 | 13.204 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064783 | 0.064783 | 0.064783 | 0.0 | 0.48 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27245 | 0.27245 | 0.27245 | 0.0 | 2.01 Other | | 0.0315 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230226 ave 230226 max 230226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230226 Ave neighs/atom = 115.113 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.508589836322, Press = -0.56426991815188 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -9900.8834 -9900.8834 -9971.6695 -9971.6695 273.94922 273.94922 27818.732 27818.732 533.36067 533.36067 116000 -9899.2374 -9899.2374 -9968.2296 -9968.2296 267.00664 267.00664 27870.761 27870.761 -2533.2814 -2533.2814 Loop time of 15.5178 on 1 procs for 1000 steps with 2000 atoms Performance: 5.568 ns/day, 4.311 hours/ns, 64.442 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.119 | 15.119 | 15.119 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095239 | 0.095239 | 0.095239 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27256 | 0.27256 | 0.27256 | 0.0 | 1.76 Other | | 0.03133 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229532 ave 229532 max 229532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229532 Ave neighs/atom = 114.766 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.508529283463, Press = -0.118580352775726 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -9899.2374 -9899.2374 -9968.2296 -9968.2296 267.00664 267.00664 27870.761 27870.761 -2533.2814 -2533.2814 117000 -9894.9952 -9894.9952 -9966.9994 -9966.9994 278.66365 278.66365 27878.593 27878.593 -3575.8305 -3575.8305 Loop time of 14.9363 on 1 procs for 1000 steps with 2000 atoms Performance: 5.785 ns/day, 4.149 hours/ns, 66.951 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.611 | 14.611 | 14.611 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085249 | 0.085249 | 0.085249 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22856 | 0.22856 | 0.22856 | 0.0 | 1.53 Other | | 0.01142 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229320 ave 229320 max 229320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229320 Ave neighs/atom = 114.66 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.524712656417, Press = -0.400954112842078 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -9894.9952 -9894.9952 -9966.9994 -9966.9994 278.66365 278.66365 27878.593 27878.593 -3575.8305 -3575.8305 118000 -9897.0972 -9897.0972 -9967.7279 -9967.7279 273.34796 273.34796 27837.575 27837.575 -784.90168 -784.90168 Loop time of 12.9244 on 1 procs for 1000 steps with 2000 atoms Performance: 6.685 ns/day, 3.590 hours/ns, 77.373 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.627 | 12.627 | 12.627 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065089 | 0.065089 | 0.065089 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22116 | 0.22116 | 0.22116 | 0.0 | 1.71 Other | | 0.01129 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229552 ave 229552 max 229552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229552 Ave neighs/atom = 114.776 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.519114668834, Press = -0.446431319212579 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -9897.0972 -9897.0972 -9967.7279 -9967.7279 273.34796 273.34796 27837.575 27837.575 -784.90168 -784.90168 119000 -9900.8823 -9900.8823 -9969.5113 -9969.5113 265.60137 265.60137 27827.645 27827.645 -464.66226 -464.66226 Loop time of 14.6167 on 1 procs for 1000 steps with 2000 atoms Performance: 5.911 ns/day, 4.060 hours/ns, 68.415 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.294 | 14.294 | 14.294 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045247 | 0.045247 | 0.045247 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22638 | 0.22638 | 0.22638 | 0.0 | 1.55 Other | | 0.05122 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229588 ave 229588 max 229588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229588 Ave neighs/atom = 114.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.499019573789, Press = -0.654272286284163 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -9900.8823 -9900.8823 -9969.5113 -9969.5113 265.60137 265.60137 27827.645 27827.645 -464.66226 -464.66226 120000 -9900.2712 -9900.2712 -9968.7885 -9968.7885 265.16913 265.16913 27845.737 27845.737 -1520.9604 -1520.9604 Loop time of 14.7182 on 1 procs for 1000 steps with 2000 atoms Performance: 5.870 ns/day, 4.088 hours/ns, 67.943 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.323 | 14.323 | 14.323 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085442 | 0.085442 | 0.085442 | 0.0 | 0.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29779 | 0.29779 | 0.29779 | 0.0 | 2.02 Other | | 0.01144 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229580 ave 229580 max 229580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229580 Ave neighs/atom = 114.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.49384597764, Press = -0.679676194730526 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -9900.2712 -9900.2712 -9968.7885 -9968.7885 265.16913 265.16913 27845.737 27845.737 -1520.9604 -1520.9604 121000 -9899.1504 -9899.1504 -9969.7942 -9969.7942 273.3988 273.3988 27849.946 27849.946 -1340.8628 -1340.8628 Loop time of 13.6383 on 1 procs for 1000 steps with 2000 atoms Performance: 6.335 ns/day, 3.788 hours/ns, 73.323 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.314 | 13.314 | 13.314 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045189 | 0.045189 | 0.045189 | 0.0 | 0.33 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22812 | 0.22812 | 0.22812 | 0.0 | 1.67 Other | | 0.05141 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229592 ave 229592 max 229592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229592 Ave neighs/atom = 114.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494366301515, Press = -0.44462807263995 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -9899.1504 -9899.1504 -9969.7942 -9969.7942 273.3988 273.3988 27849.946 27849.946 -1340.8628 -1340.8628 122000 -9896.0846 -9896.0846 -9968.5248 -9968.5248 280.35132 280.35132 27844.532 27844.532 -1407.1533 -1407.1533 Loop time of 15.2819 on 1 procs for 1000 steps with 2000 atoms Performance: 5.654 ns/day, 4.245 hours/ns, 65.437 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.917 | 14.917 | 14.917 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065196 | 0.065196 | 0.065196 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.288 | 0.288 | 0.288 | 0.0 | 1.88 Other | | 0.01122 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229586 ave 229586 max 229586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229586 Ave neighs/atom = 114.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.496238269715, Press = 0.0424322898334559 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -9896.0846 -9896.0846 -9968.5248 -9968.5248 280.35132 280.35132 27844.532 27844.532 -1407.1533 -1407.1533 123000 -9900.0194 -9900.0194 -9970.0927 -9970.0927 271.19108 271.19108 27788.569 27788.569 1680.4183 1680.4183 Loop time of 14.3563 on 1 procs for 1000 steps with 2000 atoms Performance: 6.018 ns/day, 3.988 hours/ns, 69.656 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.132 | 14.132 | 14.132 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045195 | 0.045195 | 0.045195 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16805 | 0.16805 | 0.16805 | 0.0 | 1.17 Other | | 0.01136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229592 ave 229592 max 229592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229592 Ave neighs/atom = 114.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.494630049802, Press = -0.35260990447682 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -9900.0194 -9900.0194 -9970.0927 -9970.0927 271.19108 271.19108 27788.569 27788.569 1680.4183 1680.4183 124000 -9897.4694 -9897.4694 -9967.5842 -9967.5842 271.35152 271.35152 27841.95 27841.95 -643.492 -643.492 Loop time of 14.4203 on 1 procs for 1000 steps with 2000 atoms Performance: 5.992 ns/day, 4.006 hours/ns, 69.347 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.965 | 13.965 | 13.965 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06531 | 0.06531 | 0.06531 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35784 | 0.35784 | 0.35784 | 0.0 | 2.48 Other | | 0.03169 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230124 ave 230124 max 230124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230124 Ave neighs/atom = 115.062 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469787791671, Press = -0.678581939457536 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -9897.4694 -9897.4694 -9967.5842 -9967.5842 271.35152 271.35152 27841.95 27841.95 -643.492 -643.492 125000 -9902.2619 -9902.2619 -9971.7879 -9971.7879 269.07277 269.07277 27782.098 27782.098 2301.4202 2301.4202 Loop time of 14.4963 on 1 procs for 1000 steps with 2000 atoms Performance: 5.960 ns/day, 4.027 hours/ns, 68.983 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.141 | 14.141 | 14.141 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065144 | 0.065144 | 0.065144 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25849 | 0.25849 | 0.25849 | 0.0 | 1.78 Other | | 0.03154 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229756 ave 229756 max 229756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229756 Ave neighs/atom = 114.878 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.4568162584, Press = -0.645948103974659 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -9902.2619 -9902.2619 -9971.7879 -9971.7879 269.07277 269.07277 27782.098 27782.098 2301.4202 2301.4202 126000 -9898.1737 -9898.1737 -9968.8255 -9968.8255 273.42973 273.42973 27828.898 27828.898 575.82661 575.82661 Loop time of 13.6249 on 1 procs for 1000 steps with 2000 atoms Performance: 6.341 ns/day, 3.785 hours/ns, 73.395 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.359 | 13.359 | 13.359 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045075 | 0.045075 | 0.045075 | 0.0 | 0.33 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20907 | 0.20907 | 0.20907 | 0.0 | 1.53 Other | | 0.01136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229974 ave 229974 max 229974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229974 Ave neighs/atom = 114.987 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45130150839, Press = -0.715360719955377 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -9898.1737 -9898.1737 -9968.8255 -9968.8255 273.42973 273.42973 27828.898 27828.898 575.82661 575.82661 127000 -9894.2251 -9894.2251 -9967.1162 -9967.1162 282.09621 282.09621 27847.138 27847.138 -954.0861 -954.0861 Loop time of 12.3359 on 1 procs for 1000 steps with 2000 atoms Performance: 7.004 ns/day, 3.427 hours/ns, 81.064 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.071 | 12.071 | 12.071 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10488 | 0.10488 | 0.10488 | 0.0 | 0.85 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12872 | 0.12872 | 0.12872 | 0.0 | 1.04 Other | | 0.03129 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229542 ave 229542 max 229542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229542 Ave neighs/atom = 114.771 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.459119745774, Press = -0.0777033342301336 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -9894.2251 -9894.2251 -9967.1162 -9967.1162 282.09621 282.09621 27847.138 27847.138 -954.0861 -954.0861 128000 -9899.8059 -9899.8059 -9968.9171 -9968.9171 267.46719 267.46719 27812.62 27812.62 620.22346 620.22346 Loop time of 13.1548 on 1 procs for 1000 steps with 2000 atoms Performance: 6.568 ns/day, 3.654 hours/ns, 76.018 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.932 | 12.932 | 12.932 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064798 | 0.064798 | 0.064798 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12724 | 0.12724 | 0.12724 | 0.0 | 0.97 Other | | 0.0312 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229684 ave 229684 max 229684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229684 Ave neighs/atom = 114.842 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.469959193502, Press = 0.147537768869899 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -9899.8059 -9899.8059 -9968.9171 -9968.9171 267.46719 267.46719 27812.62 27812.62 620.22346 620.22346 129000 -9895.0565 -9895.0565 -9967.268 -9967.268 279.46582 279.46582 27796.938 27796.938 1689.0512 1689.0512 Loop time of 13.1897 on 1 procs for 1000 steps with 2000 atoms Performance: 6.551 ns/day, 3.664 hours/ns, 75.817 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.874 | 12.874 | 12.874 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024661 | 0.024661 | 0.024661 | 0.0 | 0.19 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25922 | 0.25922 | 0.25922 | 0.0 | 1.97 Other | | 0.03127 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229868 ave 229868 max 229868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229868 Ave neighs/atom = 114.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.482494189858, Press = -0.271514525865619 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -9895.0565 -9895.0565 -9967.268 -9967.268 279.46582 279.46582 27796.938 27796.938 1689.0512 1689.0512 130000 -9897.6349 -9897.6349 -9968.3912 -9968.3912 273.8343 273.8343 27786.004 27786.004 2672.5042 2672.5042 Loop time of 12.3036 on 1 procs for 1000 steps with 2000 atoms Performance: 7.022 ns/day, 3.418 hours/ns, 81.277 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.977 | 11.977 | 11.977 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064916 | 0.064916 | 0.064916 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2298 | 0.2298 | 0.2298 | 0.0 | 1.87 Other | | 0.03143 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230266 ave 230266 max 230266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230266 Ave neighs/atom = 115.133 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.48410916475, Press = -0.486640037619302 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -9897.6349 -9897.6349 -9968.3912 -9968.3912 273.8343 273.8343 27786.004 27786.004 2672.5042 2672.5042 131000 -9898.2388 -9898.2388 -9969.3869 -9969.3869 275.35055 275.35055 27781.436 27781.436 2940.2508 2940.2508 Loop time of 12.7261 on 1 procs for 1000 steps with 2000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.579 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.484 | 12.484 | 12.484 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044828 | 0.044828 | 0.044828 | 0.0 | 0.35 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.1861 | 0.1861 | 0.1861 | 0.0 | 1.46 Other | | 0.01122 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230196 ave 230196 max 230196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230196 Ave neighs/atom = 115.098 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.484557997836, Press = -0.55625466308432 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -9898.2388 -9898.2388 -9969.3869 -9969.3869 275.35055 275.35055 27781.436 27781.436 2940.2508 2940.2508 132000 -9898.1458 -9898.1458 -9969.2038 -9969.2038 275.00162 275.00162 27793.941 27793.941 1632.4516 1632.4516 Loop time of 13.2974 on 1 procs for 1000 steps with 2000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.202 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.992 | 12.992 | 12.992 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10487 | 0.10487 | 0.10487 | 0.0 | 0.79 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16909 | 0.16909 | 0.16909 | 0.0 | 1.27 Other | | 0.03139 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229960 ave 229960 max 229960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229960 Ave neighs/atom = 114.98 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.485800772354, Press = -0.563968832822951 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -9898.1458 -9898.1458 -9969.2038 -9969.2038 275.00162 275.00162 27793.941 27793.941 1632.4516 1632.4516 133000 -9898.4453 -9898.4453 -9967.171 -9967.171 265.97563 265.97563 27820.082 27820.082 301.34174 301.34174 Loop time of 11.5743 on 1 procs for 1000 steps with 2000 atoms Performance: 7.465 ns/day, 3.215 hours/ns, 86.399 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.309 | 11.309 | 11.309 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06461 | 0.06461 | 0.06461 | 0.0 | 0.56 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18937 | 0.18937 | 0.18937 | 0.0 | 1.64 Other | | 0.01131 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229856 ave 229856 max 229856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229856 Ave neighs/atom = 114.928 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.477178289362, Press = -0.907511571169223 Setting up Verlet run ... Unit style : metal Current step : 133000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -9898.4453 -9898.4453 -9967.171 -9967.171 265.97563 265.97563 27820.082 27820.082 301.34174 301.34174 134000 -9899.818 -9899.818 -9971.1546 -9971.1546 276.08006 276.08006 27845.875 27845.875 -1090.6235 -1090.6235 Loop time of 13.1264 on 1 procs for 1000 steps with 2000 atoms Performance: 6.582 ns/day, 3.646 hours/ns, 76.182 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.779 | 12.779 | 12.779 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044841 | 0.044841 | 0.044841 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29081 | 0.29081 | 0.29081 | 0.0 | 2.22 Other | | 0.01152 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229750 ave 229750 max 229750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229750 Ave neighs/atom = 114.875 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.473365165843, Press = -0.616906145274957 Setting up Verlet run ... Unit style : metal Current step : 134000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -9899.818 -9899.818 -9971.1546 -9971.1546 276.08006 276.08006 27845.875 27845.875 -1090.6235 -1090.6235 135000 -9896.3266 -9896.3266 -9967.5908 -9967.5908 275.79988 275.79988 27805.145 27805.145 978.10431 978.10431 Loop time of 12.5154 on 1 procs for 1000 steps with 2000 atoms Performance: 6.904 ns/day, 3.476 hours/ns, 79.902 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.198 | 12.198 | 12.198 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065005 | 0.065005 | 0.065005 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22073 | 0.22073 | 0.22073 | 0.0 | 1.76 Other | | 0.03149 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229400 ave 229400 max 229400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229400 Ave neighs/atom = 114.7 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.462792611921, Press = -0.246689799259181 Setting up Verlet run ... Unit style : metal Current step : 135000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -9896.3266 -9896.3266 -9967.5908 -9967.5908 275.79988 275.79988 27805.145 27805.145 978.10431 978.10431 136000 -9900.462 -9900.462 -9969.2612 -9969.2612 266.26009 266.26009 27811.441 27811.441 1116.1077 1116.1077 Loop time of 12.9669 on 1 procs for 1000 steps with 2000 atoms Performance: 6.663 ns/day, 3.602 hours/ns, 77.119 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.64 | 12.64 | 12.64 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05531 | 0.05531 | 0.05531 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24006 | 0.24006 | 0.24006 | 0.0 | 1.85 Other | | 0.03134 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229964 ave 229964 max 229964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229964 Ave neighs/atom = 114.982 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.463170821006, Press = -0.2843559115392 Setting up Verlet run ... Unit style : metal Current step : 136000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -9900.462 -9900.462 -9969.2612 -9969.2612 266.26009 266.26009 27811.441 27811.441 1116.1077 1116.1077 137000 -9897.0489 -9897.0489 -9967.4245 -9967.4245 272.36092 272.36092 27794.88 27794.88 2214.8839 2214.8839 Loop time of 12.3973 on 1 procs for 1000 steps with 2000 atoms Performance: 6.969 ns/day, 3.444 hours/ns, 80.663 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.072 | 12.072 | 12.072 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044528 | 0.044528 | 0.044528 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26942 | 0.26942 | 0.26942 | 0.0 | 2.17 Other | | 0.01117 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229798 ave 229798 max 229798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229798 Ave neighs/atom = 114.899 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454589623328, Press = -0.439899033005957 Setting up Verlet run ... Unit style : metal Current step : 137000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -9897.0489 -9897.0489 -9967.4245 -9967.4245 272.36092 272.36092 27794.88 27794.88 2214.8839 2214.8839 138000 -9900.1457 -9900.1457 -9970.2609 -9970.2609 271.35321 271.35321 27818.983 27818.983 275.96652 275.96652 Loop time of 12.6355 on 1 procs for 1000 steps with 2000 atoms Performance: 6.838 ns/day, 3.510 hours/ns, 79.142 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.359 | 12.359 | 12.359 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044959 | 0.044959 | 0.044959 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20019 | 0.20019 | 0.20019 | 0.0 | 1.58 Other | | 0.03126 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230018 ave 230018 max 230018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230018 Ave neighs/atom = 115.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445968802425, Press = -0.525727069974417 Setting up Verlet run ... Unit style : metal Current step : 138000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -9900.1457 -9900.1457 -9970.2609 -9970.2609 271.35321 271.35321 27818.983 27818.983 275.96652 275.96652 139000 -9899.2866 -9899.2866 -9969.0076 -9969.0076 269.82714 269.82714 27818.541 27818.541 341.28782 341.28782 Loop time of 12.9326 on 1 procs for 1000 steps with 2000 atoms Performance: 6.681 ns/day, 3.592 hours/ns, 77.324 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.507 | 12.507 | 12.507 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02469 | 0.02469 | 0.02469 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39008 | 0.39008 | 0.39008 | 0.0 | 3.02 Other | | 0.01128 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229550 ave 229550 max 229550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229550 Ave neighs/atom = 114.775 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43865009238, Press = -0.344183290736105 Setting up Verlet run ... Unit style : metal Current step : 139000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -9899.2866 -9899.2866 -9969.0076 -9969.0076 269.82714 269.82714 27818.541 27818.541 341.28782 341.28782 140000 -9897.0612 -9897.0612 -9968.4843 -9968.4843 276.41468 276.41468 27784.467 27784.467 2364.6351 2364.6351 Loop time of 12.7906 on 1 procs for 1000 steps with 2000 atoms Performance: 6.755 ns/day, 3.553 hours/ns, 78.182 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.464 | 12.464 | 12.464 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085097 | 0.085097 | 0.085097 | 0.0 | 0.67 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20981 | 0.20981 | 0.20981 | 0.0 | 1.64 Other | | 0.03138 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230018 ave 230018 max 230018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230018 Ave neighs/atom = 115.009 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415621485676, Press = 0.0771482915826367 Setting up Verlet run ... Unit style : metal Current step : 140000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -9897.0612 -9897.0612 -9968.4843 -9968.4843 276.41468 276.41468 27784.467 27784.467 2364.6351 2364.6351 141000 -9898.9427 -9898.9427 -9968.679 -9968.679 269.88671 269.88671 27799.675 27799.675 1467.6396 1467.6396 Loop time of 11.2009 on 1 procs for 1000 steps with 2000 atoms Performance: 7.714 ns/day, 3.111 hours/ns, 89.279 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.935 | 10.935 | 10.935 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024705 | 0.024705 | 0.024705 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23004 | 0.23004 | 0.23004 | 0.0 | 2.05 Other | | 0.01103 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229836 ave 229836 max 229836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229836 Ave neighs/atom = 114.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407913667926, Press = -0.636712948900814 Setting up Verlet run ... Unit style : metal Current step : 141000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -9898.9427 -9898.9427 -9968.679 -9968.679 269.88671 269.88671 27799.675 27799.675 1467.6396 1467.6396 142000 -9898.1572 -9898.1572 -9967.5827 -9967.5827 268.68396 268.68396 27818.575 27818.575 471.90982 471.90982 Loop time of 12.1699 on 1 procs for 1000 steps with 2000 atoms Performance: 7.099 ns/day, 3.381 hours/ns, 82.170 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.884 | 11.884 | 11.884 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044474 | 0.044474 | 0.044474 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22943 | 0.22943 | 0.22943 | 0.0 | 1.89 Other | | 0.01157 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229954 ave 229954 max 229954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229954 Ave neighs/atom = 114.977 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.411633350421, Press = -1.02948870996974 Setting up Verlet run ... Unit style : metal Current step : 142000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -9898.1572 -9898.1572 -9967.5827 -9967.5827 268.68396 268.68396 27818.575 27818.575 471.90982 471.90982 143000 -9898.2793 -9898.2793 -9968.0796 -9968.0796 270.13439 270.13439 27834.673 27834.673 -1051.8949 -1051.8949 Loop time of 12.3938 on 1 procs for 1000 steps with 2000 atoms Performance: 6.971 ns/day, 3.443 hours/ns, 80.685 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.103 | 12.103 | 12.103 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024808 | 0.024808 | 0.024808 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23501 | 0.23501 | 0.23501 | 0.0 | 1.90 Other | | 0.03124 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230002 ave 230002 max 230002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230002 Ave neighs/atom = 115.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.407950470863, Press = -0.595408140968264 Setting up Verlet run ... Unit style : metal Current step : 143000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -9898.2793 -9898.2793 -9968.0796 -9968.0796 270.13439 270.13439 27834.673 27834.673 -1051.8949 -1051.8949 144000 -9898.9962 -9898.9962 -9968.5928 -9968.5928 269.34593 269.34593 27827.975 27827.975 -224.5607 -224.5607 Loop time of 12.2041 on 1 procs for 1000 steps with 2000 atoms Performance: 7.080 ns/day, 3.390 hours/ns, 81.940 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.98 | 11.98 | 11.98 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06455 | 0.06455 | 0.06455 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14783 | 0.14783 | 0.14783 | 0.0 | 1.21 Other | | 0.0112 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229606 ave 229606 max 229606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229606 Ave neighs/atom = 114.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423858341312, Press = -0.764932317973009 Setting up Verlet run ... Unit style : metal Current step : 144000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -9898.9962 -9898.9962 -9968.5928 -9968.5928 269.34593 269.34593 27827.975 27827.975 -224.5607 -224.5607 145000 -9894.6564 -9894.6564 -9966.4149 -9966.4149 277.71275 277.71275 27868.079 27868.079 -2842.7349 -2842.7349 Loop time of 12.1239 on 1 procs for 1000 steps with 2000 atoms Performance: 7.126 ns/day, 3.368 hours/ns, 82.482 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.88 | 11.88 | 11.88 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064496 | 0.064496 | 0.064496 | 0.0 | 0.53 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16788 | 0.16788 | 0.16788 | 0.0 | 1.38 Other | | 0.01132 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229616 ave 229616 max 229616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229616 Ave neighs/atom = 114.808 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434321048081, Press = -0.488175885750228 Setting up Verlet run ... Unit style : metal Current step : 145000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -9894.6564 -9894.6564 -9966.4149 -9966.4149 277.71275 277.71275 27868.079 27868.079 -2842.7349 -2842.7349 146000 -9896.7417 -9896.7417 -9966.2934 -9966.2934 269.17244 269.17244 27851.724 27851.724 -1346.2259 -1346.2259 Loop time of 12.4132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.960 ns/day, 3.448 hours/ns, 80.560 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.127 | 12.127 | 12.127 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064513 | 0.064513 | 0.064513 | 0.0 | 0.52 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21002 | 0.21002 | 0.21002 | 0.0 | 1.69 Other | | 0.01114 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229546 ave 229546 max 229546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229546 Ave neighs/atom = 114.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43264113738, Press = -0.0974511296503696 Setting up Verlet run ... Unit style : metal Current step : 146000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -9896.7417 -9896.7417 -9966.2934 -9966.2934 269.17244 269.17244 27851.724 27851.724 -1346.2259 -1346.2259 147000 -9901.3436 -9901.3436 -9969.8915 -9969.8915 265.28763 265.28763 27817.877 27817.877 493.72617 493.72617 Loop time of 11.8901 on 1 procs for 1000 steps with 2000 atoms Performance: 7.267 ns/day, 3.303 hours/ns, 84.103 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.605 | 11.605 | 11.605 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08458 | 0.08458 | 0.08458 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18927 | 0.18927 | 0.18927 | 0.0 | 1.59 Other | | 0.01126 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229652 ave 229652 max 229652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229652 Ave neighs/atom = 114.826 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420791809804, Press = -0.312474055794189 Setting up Verlet run ... Unit style : metal Current step : 147000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -9901.3436 -9901.3436 -9969.8915 -9969.8915 265.28763 265.28763 27817.877 27817.877 493.72617 493.72617 148000 -9899.1745 -9899.1745 -9969.7214 -9969.7214 273.02381 273.02381 27825.038 27825.038 -318.31353 -318.31353 Loop time of 12.6998 on 1 procs for 1000 steps with 2000 atoms Performance: 6.803 ns/day, 3.528 hours/ns, 78.741 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.435 | 12.435 | 12.435 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044617 | 0.044617 | 0.044617 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20876 | 0.20876 | 0.20876 | 0.0 | 1.64 Other | | 0.01113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229820 ave 229820 max 229820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229820 Ave neighs/atom = 114.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420359044984, Press = -0.221373370311547 Setting up Verlet run ... Unit style : metal Current step : 148000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -9899.1745 -9899.1745 -9969.7214 -9969.7214 273.02381 273.02381 27825.038 27825.038 -318.31353 -318.31353 149000 -9896.6392 -9896.6392 -9969.3168 -9969.3168 281.26969 281.26969 27808.302 27808.302 1224.8585 1224.8585 Loop time of 11.9004 on 1 procs for 1000 steps with 2000 atoms Performance: 7.260 ns/day, 3.306 hours/ns, 84.031 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.624 | 11.624 | 11.624 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04457 | 0.04457 | 0.04457 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22017 | 0.22017 | 0.22017 | 0.0 | 1.85 Other | | 0.0112 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229718 ave 229718 max 229718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229718 Ave neighs/atom = 114.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.429714080689, Press = -0.440281885890258 Setting up Verlet run ... Unit style : metal Current step : 149000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -9896.6392 -9896.6392 -9969.3168 -9969.3168 281.26969 281.26969 27808.302 27808.302 1224.8585 1224.8585 150000 -9899.9812 -9899.9812 -9969.5824 -9969.5824 269.36383 269.36383 27824.395 27824.395 -615.36733 -615.36733 Loop time of 11.6387 on 1 procs for 1000 steps with 2000 atoms Performance: 7.423 ns/day, 3.233 hours/ns, 85.920 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.388 | 11.388 | 11.388 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044971 | 0.044971 | 0.044971 | 0.0 | 0.39 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.17475 | 0.17475 | 0.17475 | 0.0 | 1.50 Other | | 0.03126 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229920 ave 229920 max 229920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229920 Ave neighs/atom = 114.96 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43566807826, Press = -0.284720082462061 Setting up Verlet run ... Unit style : metal Current step : 150000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -9899.9812 -9899.9812 -9969.5824 -9969.5824 269.36383 269.36383 27824.395 27824.395 -615.36733 -615.36733 151000 -9897.0688 -9897.0688 -9968.058 -9968.058 274.73549 274.73549 27774.546 27774.546 3493.1207 3493.1207 Loop time of 10.3221 on 1 procs for 1000 steps with 2000 atoms Performance: 8.370 ns/day, 2.867 hours/ns, 96.879 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.118 | 10.118 | 10.118 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064258 | 0.064258 | 0.064258 | 0.0 | 0.62 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10872 | 0.10872 | 0.10872 | 0.0 | 1.05 Other | | 0.03101 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229612 ave 229612 max 229612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229612 Ave neighs/atom = 114.806 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439471843621, Press = 0.0192234389318318 Setting up Verlet run ... Unit style : metal Current step : 151000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -9897.0688 -9897.0688 -9968.058 -9968.058 274.73549 274.73549 27774.546 27774.546 3493.1207 3493.1207 152000 -9900.5333 -9900.5333 -9968.395 -9968.395 262.63164 262.63164 27786.057 27786.057 2429.6121 2429.6121 Loop time of 10.7505 on 1 procs for 1000 steps with 2000 atoms Performance: 8.037 ns/day, 2.986 hours/ns, 93.019 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.506 | 10.506 | 10.506 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044368 | 0.044368 | 0.044368 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18904 | 0.18904 | 0.18904 | 0.0 | 1.76 Other | | 0.01121 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230186 ave 230186 max 230186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230186 Ave neighs/atom = 115.093 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426071846203, Press = -0.266257946999887 Setting up Verlet run ... Unit style : metal Current step : 152000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -9900.5333 -9900.5333 -9968.395 -9968.395 262.63164 262.63164 27786.057 27786.057 2429.6121 2429.6121 153000 -9898.2797 -9898.2797 -9969.0634 -9969.0634 273.9406 273.9406 27820.372 27820.372 209.3371 209.3371 Loop time of 12.3515 on 1 procs for 1000 steps with 2000 atoms Performance: 6.995 ns/day, 3.431 hours/ns, 80.962 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.016 | 12.016 | 12.016 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084464 | 0.084464 | 0.084464 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19925 | 0.19925 | 0.19925 | 0.0 | 1.61 Other | | 0.05129 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229988 ave 229988 max 229988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229988 Ave neighs/atom = 114.994 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.424096071176, Press = -0.503906031335272 Setting up Verlet run ... Unit style : metal Current step : 153000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -9898.2797 -9898.2797 -9969.0634 -9969.0634 273.9406 273.9406 27820.372 27820.372 209.3371 209.3371 154000 -9894.9287 -9894.9287 -9967.1685 -9967.1685 279.57536 279.57536 27833.791 27833.791 -813.32284 -813.32284 Loop time of 10.0432 on 1 procs for 1000 steps with 2000 atoms Performance: 8.603 ns/day, 2.790 hours/ns, 99.570 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7587 | 9.7587 | 9.7587 | 0.0 | 97.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044201 | 0.044201 | 0.044201 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20922 | 0.20922 | 0.20922 | 0.0 | 2.08 Other | | 0.03106 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229760 ave 229760 max 229760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229760 Ave neighs/atom = 114.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.426937648221, Press = -0.493695759621779 Setting up Verlet run ... Unit style : metal Current step : 154000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -9894.9287 -9894.9287 -9967.1685 -9967.1685 279.57536 279.57536 27833.791 27833.791 -813.32284 -813.32284 155000 -9899.7628 -9899.7628 -9970.1033 -9970.1033 272.22516 272.22516 27813.019 27813.019 278.3274 278.3274 Loop time of 11.5618 on 1 procs for 1000 steps with 2000 atoms Performance: 7.473 ns/day, 3.212 hours/ns, 86.491 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.278 | 11.278 | 11.278 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054608 | 0.054608 | 0.054608 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19907 | 0.19907 | 0.19907 | 0.0 | 1.72 Other | | 0.03057 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229926 ave 229926 max 229926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229926 Ave neighs/atom = 114.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432438794412, Press = -0.300413780546382 Setting up Verlet run ... Unit style : metal Current step : 155000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -9899.7628 -9899.7628 -9970.1033 -9970.1033 272.22516 272.22516 27813.019 27813.019 278.3274 278.3274 156000 -9895.6624 -9895.6624 -9967.4746 -9967.4746 277.92065 277.92065 27810.68 27810.68 481.69253 481.69253 Loop time of 12.2908 on 1 procs for 1000 steps with 2000 atoms Performance: 7.030 ns/day, 3.414 hours/ns, 81.362 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.996 | 11.996 | 11.996 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044421 | 0.044421 | 0.044421 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21961 | 0.21961 | 0.21961 | 0.0 | 1.79 Other | | 0.03121 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229922 ave 229922 max 229922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229922 Ave neighs/atom = 114.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.438462346144, Press = -0.641529712399145 Setting up Verlet run ... Unit style : metal Current step : 156000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -9895.6624 -9895.6624 -9967.4746 -9967.4746 277.92065 277.92065 27810.68 27810.68 481.69253 481.69253 157000 -9899.2777 -9899.2777 -9968.1111 -9968.1111 266.3925 266.3925 27865.759 27865.759 -3027.2628 -3027.2628 Loop time of 11.8249 on 1 procs for 1000 steps with 2000 atoms Performance: 7.307 ns/day, 3.285 hours/ns, 84.568 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.59 | 11.59 | 11.59 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054674 | 0.054674 | 0.054674 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16895 | 0.16895 | 0.16895 | 0.0 | 1.43 Other | | 0.01118 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230034 ave 230034 max 230034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230034 Ave neighs/atom = 115.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450549138816, Press = -0.272756971156577 Setting up Verlet run ... Unit style : metal Current step : 157000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -9899.2777 -9899.2777 -9968.1111 -9968.1111 266.3925 266.3925 27865.759 27865.759 -3027.2628 -3027.2628 158000 -9899.2022 -9899.2022 -9970.096 -9970.096 274.36643 274.36643 27824.745 27824.745 -157.53299 -157.53299 Loop time of 11.2989 on 1 procs for 1000 steps with 2000 atoms Performance: 7.647 ns/day, 3.139 hours/ns, 88.504 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.094 | 11.094 | 11.094 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024637 | 0.024637 | 0.024637 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16891 | 0.16891 | 0.16891 | 0.0 | 1.49 Other | | 0.01105 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229546 ave 229546 max 229546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229546 Ave neighs/atom = 114.773 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457966389583, Press = -0.114864830374773 Setting up Verlet run ... Unit style : metal Current step : 158000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -9899.2022 -9899.2022 -9970.096 -9970.096 274.36643 274.36643 27824.745 27824.745 -157.53299 -157.53299 159000 -9897.6333 -9897.6333 -9968.3834 -9968.3834 273.81025 273.81025 27813.367 27813.367 715.7748 715.7748 Loop time of 11.8437 on 1 procs for 1000 steps with 2000 atoms Performance: 7.295 ns/day, 3.290 hours/ns, 84.433 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.511 | 11.511 | 11.511 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087713 | 0.087713 | 0.087713 | 0.0 | 0.74 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.23371 | 0.23371 | 0.23371 | 0.0 | 1.97 Other | | 0.01103 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229670 ave 229670 max 229670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229670 Ave neighs/atom = 114.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.443622472283, Press = -0.299631009933308 Setting up Verlet run ... Unit style : metal Current step : 159000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -9897.6333 -9897.6333 -9968.3834 -9968.3834 273.81025 273.81025 27813.367 27813.367 715.7748 715.7748 160000 -9900.388 -9900.388 -9968.9679 -9968.9679 265.41135 265.41135 27794.035 27794.035 1808.4576 1808.4576 Loop time of 11.2982 on 1 procs for 1000 steps with 2000 atoms Performance: 7.647 ns/day, 3.138 hours/ns, 88.510 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.034 | 11.034 | 11.034 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044781 | 0.044781 | 0.044781 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20874 | 0.20874 | 0.20874 | 0.0 | 1.85 Other | | 0.011 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229924 ave 229924 max 229924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229924 Ave neighs/atom = 114.962 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432846148156, Press = -0.254168470599218 Setting up Verlet run ... Unit style : metal Current step : 160000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -9900.388 -9900.388 -9968.9679 -9968.9679 265.41135 265.41135 27794.035 27794.035 1808.4576 1808.4576 161000 -9897.3888 -9897.3888 -9967.5834 -9967.5834 271.66034 271.66034 27808.526 27808.526 934.35639 934.35639 Loop time of 11.3837 on 1 procs for 1000 steps with 2000 atoms Performance: 7.590 ns/day, 3.162 hours/ns, 87.845 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.098 | 11.098 | 11.098 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065529 | 0.065529 | 0.065529 | 0.0 | 0.58 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.18916 | 0.18916 | 0.18916 | 0.0 | 1.66 Other | | 0.03108 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230152 ave 230152 max 230152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230152 Ave neighs/atom = 115.076 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.433043716424, Press = -0.448849823847679 Setting up Verlet run ... Unit style : metal Current step : 161000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -9897.3888 -9897.3888 -9967.5834 -9967.5834 271.66034 271.66034 27808.526 27808.526 934.35639 934.35639 162000 -9897.4564 -9897.4564 -9969.4004 -9969.4004 278.43095 278.43095 27808.962 27808.962 1280.4333 1280.4333 Loop time of 10.9272 on 1 procs for 1000 steps with 2000 atoms Performance: 7.907 ns/day, 3.035 hours/ns, 91.515 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 | 10.725 | 10.725 | 10.725 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024212 | 0.024212 | 0.024212 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16719 | 0.16719 | 0.16719 | 0.0 | 1.53 Other | | 0.01109 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230120 ave 230120 max 230120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230120 Ave neighs/atom = 115.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.437583263448, Press = -0.373769187221148 Setting up Verlet run ... Unit style : metal Current step : 162000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -9897.4564 -9897.4564 -9969.4004 -9969.4004 278.43095 278.43095 27808.962 27808.962 1280.4333 1280.4333 163000 -9897.7155 -9897.7155 -9968.2614 -9968.2614 273.01994 273.01994 27823.361 27823.361 890.92659 890.92659 Loop time of 11.0497 on 1 procs for 1000 steps with 2000 atoms Performance: 7.819 ns/day, 3.069 hours/ns, 90.500 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.836 | 10.836 | 10.836 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044343 | 0.044343 | 0.044343 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1586 | 0.1586 | 0.1586 | 0.0 | 1.44 Other | | 0.011 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229770 ave 229770 max 229770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229770 Ave neighs/atom = 114.885 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.454273411407, Press = -0.650704748173435 Setting up Verlet run ... Unit style : metal Current step : 163000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -9897.7155 -9897.7155 -9968.2614 -9968.2614 273.01994 273.01994 27823.361 27823.361 890.92659 890.92659 164000 -9900.3804 -9900.3804 -9969.0246 -9969.0246 265.66014 265.66014 27824.911 27824.911 25.719275 25.719275 Loop time of 12.4304 on 1 procs for 1000 steps with 2000 atoms Performance: 6.951 ns/day, 3.453 hours/ns, 80.448 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.164 | 12.164 | 12.164 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044695 | 0.044695 | 0.044695 | 0.0 | 0.36 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1903 | 0.1903 | 0.1903 | 0.0 | 1.53 Other | | 0.03142 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229718 ave 229718 max 229718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229718 Ave neighs/atom = 114.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450414937508, Press = -0.57266905456999 Setting up Verlet run ... Unit style : metal Current step : 164000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -9900.3804 -9900.3804 -9969.0246 -9969.0246 265.66014 265.66014 27824.911 27824.911 25.719275 25.719275 165000 -9899.4432 -9899.4432 -9969.3742 -9969.3742 270.64028 270.64028 27816.74 27816.74 520.73841 520.73841 Loop time of 11.6932 on 1 procs for 1000 steps with 2000 atoms Performance: 7.389 ns/day, 3.248 hours/ns, 85.520 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 | 11.442 | 11.442 | 11.442 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044581 | 0.044581 | 0.044581 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19557 | 0.19557 | 0.19557 | 0.0 | 1.67 Other | | 0.01122 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229958 ave 229958 max 229958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229958 Ave neighs/atom = 114.979 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457308794247, Press = -0.336363462717921 Setting up Verlet run ... Unit style : metal Current step : 165000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -9899.4432 -9899.4432 -9969.3742 -9969.3742 270.64028 270.64028 27816.74 27816.74 520.73841 520.73841 166000 -9899.8724 -9899.8724 -9969.1134 -9969.1134 267.96997 267.96997 27833.497 27833.497 -198.42888 -198.42888 Loop time of 11.474 on 1 procs for 1000 steps with 2000 atoms Performance: 7.530 ns/day, 3.187 hours/ns, 87.153 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.166 | 11.166 | 11.166 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044329 | 0.044329 | 0.044329 | 0.0 | 0.39 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25219 | 0.25219 | 0.25219 | 0.0 | 2.20 Other | | 0.01101 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229876 ave 229876 max 229876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229876 Ave neighs/atom = 114.938 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.458413531532, Press = -0.534518706844614 Setting up Verlet run ... Unit style : metal Current step : 166000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -9899.8724 -9899.8724 -9969.1134 -9969.1134 267.96997 267.96997 27833.497 27833.497 -198.42888 -198.42888 167000 -9897.3392 -9897.3392 -9968.7618 -9968.7618 276.41261 276.41261 27827.941 27827.941 -185.45632 -185.45632 Loop time of 11.3579 on 1 procs for 1000 steps with 2000 atoms Performance: 7.607 ns/day, 3.155 hours/ns, 88.044 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.196 | 11.196 | 11.196 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024313 | 0.024313 | 0.024313 | 0.0 | 0.21 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12689 | 0.12689 | 0.12689 | 0.0 | 1.12 Other | | 0.01111 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229772 ave 229772 max 229772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229772 Ave neighs/atom = 114.886 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.444797965476, Press = -0.222359568767987 Setting up Verlet run ... Unit style : metal Current step : 167000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -9897.3392 -9897.3392 -9968.7618 -9968.7618 276.41261 276.41261 27827.941 27827.941 -185.45632 -185.45632 168000 -9896.3188 -9896.3188 -9967.7214 -9967.7214 276.3355 276.3355 27793.796 27793.796 1787.0283 1787.0283 Loop time of 12.1474 on 1 procs for 1000 steps with 2000 atoms Performance: 7.113 ns/day, 3.374 hours/ns, 82.322 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.844 | 11.844 | 11.844 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084594 | 0.084594 | 0.084594 | 0.0 | 0.70 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18768 | 0.18768 | 0.18768 | 0.0 | 1.54 Other | | 0.03121 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229844 ave 229844 max 229844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229844 Ave neighs/atom = 114.922 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431156189009, Press = -0.312315928269904 Setting up Verlet run ... Unit style : metal Current step : 168000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -9896.3188 -9896.3188 -9967.7214 -9967.7214 276.3355 276.3355 27793.796 27793.796 1787.0283 1787.0283 169000 -9899.531 -9899.531 -9969.5407 -9969.5407 270.94503 270.94503 27787.482 27787.482 2570.6777 2570.6777 Loop time of 11.7475 on 1 procs for 1000 steps with 2000 atoms Performance: 7.355 ns/day, 3.263 hours/ns, 85.124 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.521 | 11.521 | 11.521 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19034 | 0.19034 | 0.19034 | 0.0 | 1.62 Other | | 0.01162 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230150 ave 230150 max 230150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230150 Ave neighs/atom = 115.075 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.44159884376, Press = -0.548960170114758 Setting up Verlet run ... Unit style : metal Current step : 169000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -9899.531 -9899.531 -9969.5407 -9969.5407 270.94503 270.94503 27787.482 27787.482 2570.6777 2570.6777 170000 -9901.3812 -9901.3812 -9969.5924 -9969.5924 263.98436 263.98436 27807.499 27807.499 950.10844 950.10844 Loop time of 12.2732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.040 ns/day, 3.409 hours/ns, 81.478 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.091 | 12.091 | 12.091 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044227 | 0.044227 | 0.044227 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1274 | 0.1274 | 0.1274 | 0.0 | 1.04 Other | | 0.01081 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230048 ave 230048 max 230048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230048 Ave neighs/atom = 115.024 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.440433743707, Press = -0.489879802494599 Setting up Verlet run ... Unit style : metal Current step : 170000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -9901.3812 -9901.3812 -9969.5924 -9969.5924 263.98436 263.98436 27807.499 27807.499 950.10844 950.10844 171000 -9897.5953 -9897.5953 -9967.7008 -9967.7008 271.31551 271.31551 27832.064 27832.064 -676.93461 -676.93461 Loop time of 9.52449 on 1 procs for 1000 steps with 2000 atoms Performance: 9.071 ns/day, 2.646 hours/ns, 104.992 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3806 | 9.3806 | 9.3806 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024101 | 0.024101 | 0.024101 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.10869 | 0.10869 | 0.10869 | 0.0 | 1.14 Other | | 0.01105 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229926 ave 229926 max 229926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229926 Ave neighs/atom = 114.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.425559611271, Press = -0.526300609878831 Setting up Verlet run ... Unit style : metal Current step : 171000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -9897.5953 -9897.5953 -9967.7008 -9967.7008 271.31551 271.31551 27832.064 27832.064 -676.93461 -676.93461 172000 -9897.749 -9897.749 -9969.2306 -9969.2306 276.64086 276.64086 27822.586 27822.586 144.76922 144.76922 Loop time of 11.2445 on 1 procs for 1000 steps with 2000 atoms Performance: 7.684 ns/day, 3.123 hours/ns, 88.932 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.92 | 10.92 | 10.92 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084584 | 0.084584 | 0.084584 | 0.0 | 0.75 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18897 | 0.18897 | 0.18897 | 0.0 | 1.68 Other | | 0.05117 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229784 ave 229784 max 229784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229784 Ave neighs/atom = 114.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413015656239, Press = -0.592695827801186 Setting up Verlet run ... Unit style : metal Current step : 172000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -9897.749 -9897.749 -9969.2306 -9969.2306 276.64086 276.64086 27822.586 27822.586 144.76922 144.76922 173000 -9900.1317 -9900.1317 -9967.8029 -9967.8029 261.89482 261.89482 27875.871 27875.871 -3614.0605 -3614.0605 Loop time of 11.2947 on 1 procs for 1000 steps with 2000 atoms Performance: 7.650 ns/day, 3.137 hours/ns, 88.537 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.987 | 10.987 | 10.987 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064241 | 0.064241 | 0.064241 | 0.0 | 0.57 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.23192 | 0.23192 | 0.23192 | 0.0 | 2.05 Other | | 0.01106 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229762 ave 229762 max 229762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229762 Ave neighs/atom = 114.881 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413689489893, Press = -0.400414669146159 Setting up Verlet run ... Unit style : metal Current step : 173000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -9900.1317 -9900.1317 -9967.8029 -9967.8029 261.89482 261.89482 27875.871 27875.871 -3614.0605 -3614.0605 174000 -9896.7729 -9896.7729 -9968.6606 -9968.6606 278.2128 278.2128 27841.819 27841.819 -1434.0079 -1434.0079 Loop time of 10.332 on 1 procs for 1000 steps with 2000 atoms Performance: 8.362 ns/day, 2.870 hours/ns, 96.787 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.047 | 10.047 | 10.047 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044099 | 0.044099 | 0.044099 | 0.0 | 0.43 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21009 | 0.21009 | 0.21009 | 0.0 | 2.03 Other | | 0.03108 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229484 ave 229484 max 229484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229484 Ave neighs/atom = 114.742 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.415207062732, Press = -0.380161169239486 Setting up Verlet run ... Unit style : metal Current step : 174000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -9896.7729 -9896.7729 -9968.6606 -9968.6606 278.2128 278.2128 27841.819 27841.819 -1434.0079 -1434.0079 175000 -9902.4139 -9902.4139 -9970.0158 -9970.0158 261.62615 261.62615 27820.538 27820.538 -107.19752 -107.19752 Loop time of 10.7275 on 1 procs for 1000 steps with 2000 atoms Performance: 8.054 ns/day, 2.980 hours/ns, 93.218 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.381 | 10.381 | 10.381 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064036 | 0.064036 | 0.064036 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23091 | 0.23091 | 0.23091 | 0.0 | 2.15 Other | | 0.05106 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229752 ave 229752 max 229752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229752 Ave neighs/atom = 114.876 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.406445396265, Press = -0.53610796383275 Setting up Verlet run ... Unit style : metal Current step : 175000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -9902.4139 -9902.4139 -9970.0158 -9970.0158 261.62615 261.62615 27820.538 27820.538 -107.19752 -107.19752 176000 -9898.352 -9898.352 -9969.2666 -9969.2666 274.44658 274.44658 27894.038 27894.038 -4449.3906 -4449.3906 Loop time of 10.7188 on 1 procs for 1000 steps with 2000 atoms Performance: 8.061 ns/day, 2.977 hours/ns, 93.294 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.023972 | 0.023972 | 0.023972 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23038 | 0.23038 | 0.23038 | 0.0 | 2.15 Other | | 0.01099 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229760 ave 229760 max 229760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229760 Ave neighs/atom = 114.88 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396776557866, Press = -0.684594007878496 Setting up Verlet run ... Unit style : metal Current step : 176000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -9898.352 -9898.352 -9969.2666 -9969.2666 274.44658 274.44658 27894.038 27894.038 -4449.3906 -4449.3906 177000 -9896.0905 -9896.0905 -9968.4191 -9968.4191 279.91919 279.91919 27866.399 27866.399 -2733.8913 -2733.8913 Loop time of 10.7525 on 1 procs for 1000 steps with 2000 atoms Performance: 8.035 ns/day, 2.987 hours/ns, 93.002 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.445 | 10.445 | 10.445 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024279 | 0.024279 | 0.024279 | 0.0 | 0.23 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.2719 | 0.2719 | 0.2719 | 0.0 | 2.53 Other | | 0.01114 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229334 ave 229334 max 229334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229334 Ave neighs/atom = 114.667 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.393996438935, Press = -0.339992563814293 Setting up Verlet run ... Unit style : metal Current step : 177000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -9896.0905 -9896.0905 -9968.4191 -9968.4191 279.91919 279.91919 27866.399 27866.399 -2733.8913 -2733.8913 178000 -9899.7124 -9899.7124 -9969.728 -9969.728 270.96762 270.96762 27864.836 27864.836 -2677.2418 -2677.2418 Loop time of 10.7148 on 1 procs for 1000 steps with 2000 atoms Performance: 8.064 ns/day, 2.976 hours/ns, 93.329 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.53 | 10.53 | 10.53 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024103 | 0.024103 | 0.024103 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13001 | 0.13001 | 0.13001 | 0.0 | 1.21 Other | | 0.03102 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229456 ave 229456 max 229456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229456 Ave neighs/atom = 114.728 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408679566161, Press = -0.526972437088612 Setting up Verlet run ... Unit style : metal Current step : 178000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -9899.7124 -9899.7124 -9969.728 -9969.728 270.96762 270.96762 27864.836 27864.836 -2677.2418 -2677.2418 179000 -9896.9399 -9896.9399 -9968.6499 -9968.6499 277.52502 277.52502 27826.688 27826.688 40.643522 40.643522 Loop time of 11.2894 on 1 procs for 1000 steps with 2000 atoms Performance: 7.653 ns/day, 3.136 hours/ns, 88.579 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.921 | 10.921 | 10.921 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11454 | 0.11454 | 0.11454 | 0.0 | 1.01 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22243 | 0.22243 | 0.22243 | 0.0 | 1.97 Other | | 0.03134 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229432 ave 229432 max 229432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229432 Ave neighs/atom = 114.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413611108681, Press = -0.553045824122391 Setting up Verlet run ... Unit style : metal Current step : 179000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -9896.9399 -9896.9399 -9968.6499 -9968.6499 277.52502 277.52502 27826.688 27826.688 40.643522 40.643522 180000 -9898.0546 -9898.0546 -9969.3307 -9969.3307 275.8458 275.8458 27829.52 27829.52 -49.73147 -49.73147 Loop time of 11.9823 on 1 procs for 1000 steps with 2000 atoms Performance: 7.211 ns/day, 3.328 hours/ns, 83.456 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.805 | 11.805 | 11.805 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024613 | 0.024613 | 0.024613 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14073 | 0.14073 | 0.14073 | 0.0 | 1.17 Other | | 0.01151 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229776 ave 229776 max 229776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229776 Ave neighs/atom = 114.888 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399863074731, Press = -0.60236422716764 Setting up Verlet run ... Unit style : metal Current step : 180000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -9898.0546 -9898.0546 -9969.3307 -9969.3307 275.8458 275.8458 27829.52 27829.52 -49.73147 -49.73147 181000 -9898.6054 -9898.6054 -9968.7978 -9968.7978 271.65214 271.65214 27888.088 27888.088 -3975.5313 -3975.5313 Loop time of 13.2481 on 1 procs for 1000 steps with 2000 atoms Performance: 6.522 ns/day, 3.680 hours/ns, 75.482 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.87 | 12.87 | 12.87 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064878 | 0.064878 | 0.064878 | 0.0 | 0.49 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2808 | 0.2808 | 0.2808 | 0.0 | 2.12 Other | | 0.03224 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229594 ave 229594 max 229594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229594 Ave neighs/atom = 114.797 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397312628839, Press = -0.45114501176952 Setting up Verlet run ... Unit style : metal Current step : 181000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -9898.6054 -9898.6054 -9968.7978 -9968.7978 271.65214 271.65214 27888.088 27888.088 -3975.5313 -3975.5313 182000 -9894.7959 -9894.7959 -9967.9758 -9967.9758 283.21391 283.21391 27862.076 27862.076 -2139.5452 -2139.5452 Loop time of 13.3661 on 1 procs for 1000 steps with 2000 atoms Performance: 6.464 ns/day, 3.713 hours/ns, 74.816 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.189 | 13.189 | 13.189 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044719 | 0.044719 | 0.044719 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.91 Other | | 0.01132 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229332 ave 229332 max 229332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229332 Ave neighs/atom = 114.666 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.404859125336, Press = -0.184192480202859 Setting up Verlet run ... Unit style : metal Current step : 182000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -9894.7959 -9894.7959 -9967.9758 -9967.9758 283.21391 283.21391 27862.076 27862.076 -2139.5452 -2139.5452 183000 -9898.2671 -9898.2671 -9969.0207 -9969.0207 273.82362 273.82362 27817.952 27817.952 447.78871 447.78871 Loop time of 12.6451 on 1 procs for 1000 steps with 2000 atoms Performance: 6.833 ns/day, 3.513 hours/ns, 79.082 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.308 | 12.308 | 12.308 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064833 | 0.064833 | 0.064833 | 0.0 | 0.51 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2406 | 0.2406 | 0.2406 | 0.0 | 1.90 Other | | 0.03123 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229606 ave 229606 max 229606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229606 Ave neighs/atom = 114.803 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408045164515, Press = 0.0734166942642843 Setting up Verlet run ... Unit style : metal Current step : 183000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -9898.2671 -9898.2671 -9969.0207 -9969.0207 273.82362 273.82362 27817.952 27817.952 447.78871 447.78871 184000 -9898.8522 -9898.8522 -9969.3113 -9969.3113 272.68424 272.68424 27839.612 27839.612 -1679.5743 -1679.5743 Loop time of 12.7493 on 1 procs for 1000 steps with 2000 atoms Performance: 6.777 ns/day, 3.541 hours/ns, 78.436 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.502 | 12.502 | 12.502 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064691 | 0.064691 | 0.064691 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15115 | 0.15115 | 0.15115 | 0.0 | 1.19 Other | | 0.03145 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229662 ave 229662 max 229662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229662 Ave neighs/atom = 114.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40214716985, Press = -0.24715642017076 Setting up Verlet run ... Unit style : metal Current step : 184000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -9898.8522 -9898.8522 -9969.3113 -9969.3113 272.68424 272.68424 27839.612 27839.612 -1679.5743 -1679.5743 185000 -9893.4833 -9893.4833 -9967.9895 -9967.9895 288.34679 288.34679 27827.085 27827.085 28.988109 28.988109 Loop time of 12.77 on 1 procs for 1000 steps with 2000 atoms Performance: 6.766 ns/day, 3.547 hours/ns, 78.309 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.457 | 12.457 | 12.457 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074502 | 0.074502 | 0.074502 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1702 | 0.1702 | 0.1702 | 0.0 | 1.33 Other | | 0.06801 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229592 ave 229592 max 229592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229592 Ave neighs/atom = 114.796 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403445329075, Press = -0.357382868095579 Setting up Verlet run ... Unit style : metal Current step : 185000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -9893.4833 -9893.4833 -9967.9895 -9967.9895 288.34679 288.34679 27827.085 27827.085 28.988109 28.988109 186000 -9899.2349 -9899.2349 -9969.8704 -9969.8704 273.36699 273.36699 27792.964 27792.964 1982.205 1982.205 Loop time of 12.5503 on 1 procs for 1000 steps with 2000 atoms Performance: 6.884 ns/day, 3.486 hours/ns, 79.679 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.304 | 12.304 | 12.304 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044394 | 0.044394 | 0.044394 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1903 | 0.1903 | 0.1903 | 0.0 | 1.52 Other | | 0.01147 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229716 ave 229716 max 229716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229716 Ave neighs/atom = 114.858 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413152164274, Press = -0.415931156771211 Setting up Verlet run ... Unit style : metal Current step : 186000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -9899.2349 -9899.2349 -9969.8704 -9969.8704 273.36699 273.36699 27792.964 27792.964 1982.205 1982.205 187000 -9901.0734 -9901.0734 -9970.0784 -9970.0784 267.05648 267.05648 27750.885 27750.885 4421.7485 4421.7485 Loop time of 12.0258 on 1 procs for 1000 steps with 2000 atoms Performance: 7.185 ns/day, 3.341 hours/ns, 83.155 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.8 | 11.8 | 11.8 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024436 | 0.024436 | 0.024436 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17016 | 0.17016 | 0.17016 | 0.0 | 1.41 Other | | 0.0315 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229938 ave 229938 max 229938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229938 Ave neighs/atom = 114.969 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.409744049649, Press = -0.248170543223259 Setting up Verlet run ... Unit style : metal Current step : 187000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -9901.0734 -9901.0734 -9970.0784 -9970.0784 267.05648 267.05648 27750.885 27750.885 4421.7485 4421.7485 188000 -9898.002 -9898.002 -9969.1477 -9969.1477 275.34129 275.34129 27803.031 27803.031 1594.1175 1594.1175 Loop time of 12.4145 on 1 procs for 1000 steps with 2000 atoms Performance: 6.960 ns/day, 3.448 hours/ns, 80.551 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.066 | 12.066 | 12.066 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084784 | 0.084784 | 0.084784 | 0.0 | 0.68 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23259 | 0.23259 | 0.23259 | 0.0 | 1.87 Other | | 0.03128 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230264 ave 230264 max 230264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230264 Ave neighs/atom = 115.132 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.392995623392, Press = -0.603408339712936 Setting up Verlet run ... Unit style : metal Current step : 188000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -9898.002 -9898.002 -9969.1477 -9969.1477 275.34129 275.34129 27803.031 27803.031 1594.1175 1594.1175 189000 -9900.3357 -9900.3357 -9970.3546 -9970.3546 270.98057 270.98057 27834.182 27834.182 -947.3974 -947.3974 Loop time of 13.0764 on 1 procs for 1000 steps with 2000 atoms Performance: 6.607 ns/day, 3.632 hours/ns, 76.474 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.931 | 12.931 | 12.931 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024754 | 0.024754 | 0.024754 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10907 | 0.10907 | 0.10907 | 0.0 | 0.83 Other | | 0.01119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229734 ave 229734 max 229734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229734 Ave neighs/atom = 114.867 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.391768469629, Press = -0.617087536444841 Setting up Verlet run ... Unit style : metal Current step : 189000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -9900.3357 -9900.3357 -9970.3546 -9970.3546 270.98057 270.98057 27834.182 27834.182 -947.3974 -947.3974 190000 -9898.1221 -9898.1221 -9968.4933 -9968.4933 272.34352 272.34352 27815.121 27815.121 889.16176 889.16176 Loop time of 12.3957 on 1 procs for 1000 steps with 2000 atoms Performance: 6.970 ns/day, 3.443 hours/ns, 80.673 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.109 | 12.109 | 12.109 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1046 | 0.1046 | 0.1046 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1505 | 0.1505 | 0.1505 | 0.0 | 1.21 Other | | 0.03116 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229548 ave 229548 max 229548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229548 Ave neighs/atom = 114.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.385100674025, Press = -0.370232366772379 Setting up Verlet run ... Unit style : metal Current step : 190000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -9898.1221 -9898.1221 -9968.4933 -9968.4933 272.34352 272.34352 27815.121 27815.121 889.16176 889.16176 191000 -9897.1432 -9897.1432 -9968.8197 -9968.8197 277.39547 277.39547 27820.617 27820.617 621.80562 621.80562 Loop time of 11.951 on 1 procs for 1000 steps with 2000 atoms Performance: 7.230 ns/day, 3.320 hours/ns, 83.675 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.706 | 11.706 | 11.706 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044572 | 0.044572 | 0.044572 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18944 | 0.18944 | 0.18944 | 0.0 | 1.59 Other | | 0.0112 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229868 ave 229868 max 229868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229868 Ave neighs/atom = 114.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368653981008, Press = -0.312012010107549 Setting up Verlet run ... Unit style : metal Current step : 191000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -9897.1432 -9897.1432 -9968.8197 -9968.8197 277.39547 277.39547 27820.617 27820.617 621.80562 621.80562 192000 -9898.471 -9898.471 -9969.3929 -9969.3929 274.4751 274.4751 27831.554 27831.554 -79.220569 -79.220569 Loop time of 13.0762 on 1 procs for 1000 steps with 2000 atoms Performance: 6.607 ns/day, 3.632 hours/ns, 76.475 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.66 | 12.66 | 12.66 | 0.0 | 96.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084721 | 0.084721 | 0.084721 | 0.0 | 0.65 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3204 | 0.3204 | 0.3204 | 0.0 | 2.45 Other | | 0.01124 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229786 ave 229786 max 229786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229786 Ave neighs/atom = 114.893 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363434977533, Press = -0.337259834006315 Setting up Verlet run ... Unit style : metal Current step : 192000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -9898.471 -9898.471 -9969.3929 -9969.3929 274.4751 274.4751 27831.554 27831.554 -79.220569 -79.220569 193000 -9898.5764 -9898.5764 -9968.0566 -9968.0566 268.89553 268.89553 27820.246 27820.246 788.20475 788.20475 Loop time of 12.5207 on 1 procs for 1000 steps with 2000 atoms Performance: 6.901 ns/day, 3.478 hours/ns, 79.867 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.208 | 12.208 | 12.208 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061775 | 0.061775 | 0.061775 | 0.0 | 0.49 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21976 | 0.21976 | 0.21976 | 0.0 | 1.76 Other | | 0.03135 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229406 ave 229406 max 229406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229406 Ave neighs/atom = 114.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377703539328, Press = -0.502101812417996 Setting up Verlet run ... Unit style : metal Current step : 193000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -9898.5764 -9898.5764 -9968.0566 -9968.0566 268.89553 268.89553 27820.246 27820.246 788.20475 788.20475 194000 -9895.8475 -9895.8475 -9968.2639 -9968.2639 280.25885 280.25885 27847.548 27847.548 -267.8969 -267.8969 Loop time of 12.9366 on 1 procs for 1000 steps with 2000 atoms Performance: 6.679 ns/day, 3.594 hours/ns, 77.300 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.649 | 12.649 | 12.649 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044756 | 0.044756 | 0.044756 | 0.0 | 0.35 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21146 | 0.21146 | 0.21146 | 0.0 | 1.63 Other | | 0.03136 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229674 ave 229674 max 229674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229674 Ave neighs/atom = 114.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383343025591, Press = -0.602923560342353 Setting up Verlet run ... Unit style : metal Current step : 194000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -9895.8475 -9895.8475 -9968.2639 -9968.2639 280.25885 280.25885 27847.548 27847.548 -267.8969 -267.8969 195000 -9901.4581 -9901.4581 -9969.9425 -9969.9425 265.04169 265.04169 27834.954 27834.954 -466.69154 -466.69154 Loop time of 12.8016 on 1 procs for 1000 steps with 2000 atoms Performance: 6.749 ns/day, 3.556 hours/ns, 78.115 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.395 | 12.395 | 12.395 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084932 | 0.084932 | 0.084932 | 0.0 | 0.66 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29011 | 0.29011 | 0.29011 | 0.0 | 2.27 Other | | 0.03133 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229406 ave 229406 max 229406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229406 Ave neighs/atom = 114.703 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377207646424, Press = -0.467267074073315 Setting up Verlet run ... Unit style : metal Current step : 195000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -9901.4581 -9901.4581 -9969.9425 -9969.9425 265.04169 265.04169 27834.954 27834.954 -466.69154 -466.69154 196000 -9896.984 -9896.984 -9966.9384 -9966.9384 270.73073 270.73073 27842.536 27842.536 -1009.2031 -1009.2031 Loop time of 13.1837 on 1 procs for 1000 steps with 2000 atoms Performance: 6.554 ns/day, 3.662 hours/ns, 75.851 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.877 | 12.877 | 12.877 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065027 | 0.065027 | 0.065027 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21072 | 0.21072 | 0.21072 | 0.0 | 1.60 Other | | 0.0313 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229690 ave 229690 max 229690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229690 Ave neighs/atom = 114.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.359971420884, Press = -0.405386013332703 Setting up Verlet run ... Unit style : metal Current step : 196000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -9896.984 -9896.984 -9966.9384 -9966.9384 270.73073 270.73073 27842.536 27842.536 -1009.2031 -1009.2031 197000 -9897.5561 -9897.5561 -9968.0691 -9968.0691 272.89271 272.89271 27852.834 27852.834 -1828.3322 -1828.3322 Loop time of 11.1174 on 1 procs for 1000 steps with 2000 atoms Performance: 7.772 ns/day, 3.088 hours/ns, 89.949 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.89 | 10.89 | 10.89 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024461 | 0.024461 | 0.024461 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17126 | 0.17126 | 0.17126 | 0.0 | 1.54 Other | | 0.03145 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229712 ave 229712 max 229712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229712 Ave neighs/atom = 114.856 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.357774807825, Press = -0.269003501531274 Setting up Verlet run ... Unit style : metal Current step : 197000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -9897.5561 -9897.5561 -9968.0691 -9968.0691 272.89271 272.89271 27852.834 27852.834 -1828.3322 -1828.3322 198000 -9898.0136 -9898.0136 -9967.9908 -9967.9908 270.81901 270.81901 27790.91 27790.91 1825.3922 1825.3922 Loop time of 12.0145 on 1 procs for 1000 steps with 2000 atoms Performance: 7.191 ns/day, 3.337 hours/ns, 83.233 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.676 | 11.676 | 11.676 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075109 | 0.075109 | 0.075109 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.25137 | 0.25137 | 0.25137 | 0.0 | 2.09 Other | | 0.01184 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229564 ave 229564 max 229564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229564 Ave neighs/atom = 114.782 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.371828922294, Press = -0.287432084546411 Setting up Verlet run ... Unit style : metal Current step : 198000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -9898.0136 -9898.0136 -9967.9908 -9967.9908 270.81901 270.81901 27790.91 27790.91 1825.3922 1825.3922 199000 -9896.2126 -9896.2126 -9966.9689 -9966.9689 273.83426 273.83426 27818.087 27818.087 425.37536 425.37536 Loop time of 11.217 on 1 procs for 1000 steps with 2000 atoms Performance: 7.703 ns/day, 3.116 hours/ns, 89.150 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 | 10.971 | 10.971 | 10.971 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044229 | 0.044229 | 0.044229 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1903 | 0.1903 | 0.1903 | 0.0 | 1.70 Other | | 0.01116 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230044 ave 230044 max 230044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230044 Ave neighs/atom = 115.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.374256377581, Press = -0.241747319627632 Setting up Verlet run ... Unit style : metal Current step : 199000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -9896.2126 -9896.2126 -9966.9689 -9966.9689 273.83426 273.83426 27818.087 27818.087 425.37536 425.37536 200000 -9899.5906 -9899.5906 -9970.0907 -9970.0907 272.843 272.843 27823.088 27823.088 -298.70142 -298.70142 Loop time of 12.5512 on 1 procs for 1000 steps with 2000 atoms Performance: 6.884 ns/day, 3.486 hours/ns, 79.673 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.24 | 12.24 | 12.24 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044514 | 0.044514 | 0.044514 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25535 | 0.25535 | 0.25535 | 0.0 | 2.03 Other | | 0.01123 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229926 ave 229926 max 229926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229926 Ave neighs/atom = 114.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.358507530426, Press = -0.211037903073276 Setting up Verlet run ... Unit style : metal Current step : 200000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -9899.5906 -9899.5906 -9970.0907 -9970.0907 272.843 272.843 27823.088 27823.088 -298.70142 -298.70142 201000 -9899.2238 -9899.2238 -9968.091 -9968.091 266.52326 266.52326 27837.059 27837.059 -874.41551 -874.41551 Loop time of 12.0401 on 1 procs for 1000 steps with 2000 atoms Performance: 7.176 ns/day, 3.344 hours/ns, 83.056 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.764 | 11.764 | 11.764 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05465 | 0.05465 | 0.05465 | 0.0 | 0.45 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21057 | 0.21057 | 0.21057 | 0.0 | 1.75 Other | | 0.01107 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229724 ave 229724 max 229724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229724 Ave neighs/atom = 114.862 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.353872794218, Press = -0.355204472921998 Setting up Verlet run ... Unit style : metal Current step : 201000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -9899.2238 -9899.2238 -9968.091 -9968.091 266.52326 266.52326 27837.059 27837.059 -874.41551 -874.41551 202000 -9896.0949 -9896.0949 -9965.5662 -9965.5662 268.86114 268.86114 27873.13 27873.13 -2792.2695 -2792.2695 Loop time of 11.9888 on 1 procs for 1000 steps with 2000 atoms Performance: 7.207 ns/day, 3.330 hours/ns, 83.411 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.743 | 11.743 | 11.743 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024912 | 0.024912 | 0.024912 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19007 | 0.19007 | 0.19007 | 0.0 | 1.59 Other | | 0.03119 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229600 ave 229600 max 229600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229600 Ave neighs/atom = 114.8 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.350631589556, Press = -0.398104583468363 Setting up Verlet run ... Unit style : metal Current step : 202000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -9896.0949 -9896.0949 -9965.5662 -9965.5662 268.86114 268.86114 27873.13 27873.13 -2792.2695 -2792.2695 203000 -9898.8896 -9898.8896 -9967.8034 -9967.8034 266.70337 266.70337 27849.518 27849.518 -1798.423 -1798.423 Loop time of 11.9514 on 1 procs for 1000 steps with 2000 atoms Performance: 7.229 ns/day, 3.320 hours/ns, 83.672 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.73 | 11.73 | 11.73 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06453 | 0.06453 | 0.06453 | 0.0 | 0.54 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12518 | 0.12518 | 0.12518 | 0.0 | 1.05 Other | | 0.03122 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229536 ave 229536 max 229536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229536 Ave neighs/atom = 114.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.355493691811, Press = -0.0386478149307011 Setting up Verlet run ... Unit style : metal Current step : 203000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -9898.8896 -9898.8896 -9967.8034 -9967.8034 266.70337 266.70337 27849.518 27849.518 -1798.423 -1798.423 204000 -9893.2661 -9893.2661 -9965.2222 -9965.2222 278.47723 278.47723 27817.27 27817.27 549.15886 549.15886 Loop time of 11.176 on 1 procs for 1000 steps with 2000 atoms Performance: 7.731 ns/day, 3.104 hours/ns, 89.477 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 | 10.949 | 10.949 | 10.949 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044491 | 0.044491 | 0.044491 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17108 | 0.17108 | 0.17108 | 0.0 | 1.53 Other | | 0.01121 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229692 ave 229692 max 229692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229692 Ave neighs/atom = 114.846 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.364372825488, Press = -0.122976722162843 Setting up Verlet run ... Unit style : metal Current step : 204000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -9893.2661 -9893.2661 -9965.2222 -9965.2222 278.47723 278.47723 27817.27 27817.27 549.15886 549.15886 205000 -9898.3985 -9898.3985 -9968.9333 -9968.9333 272.97679 272.97679 27845.284 27845.284 -1053.7316 -1053.7316 Loop time of 11.6423 on 1 procs for 1000 steps with 2000 atoms Performance: 7.421 ns/day, 3.234 hours/ns, 85.893 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.456 | 11.456 | 11.456 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024317 | 0.024317 | 0.024317 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 1.29 Other | | 0.01118 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 230148 ave 230148 max 230148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 230148 Ave neighs/atom = 115.074 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368867899555, Press = -0.32540531405747 Setting up Verlet run ... Unit style : metal Current step : 205000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -9898.3985 -9898.3985 -9968.9333 -9968.9333 272.97679 272.97679 27845.284 27845.284 -1053.7316 -1053.7316 206000 -9901.4451 -9901.4451 -9971.1861 -9971.1861 269.90502 269.90502 27834.237 27834.237 -892.41162 -892.41162 Loop time of 11.344 on 1 procs for 1000 steps with 2000 atoms Performance: 7.616 ns/day, 3.151 hours/ns, 88.152 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.078 | 11.078 | 11.078 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064478 | 0.064478 | 0.064478 | 0.0 | 0.57 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.19018 | 0.19018 | 0.19018 | 0.0 | 1.68 Other | | 0.01104 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229672 ave 229672 max 229672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229672 Ave neighs/atom = 114.836 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.37390696902, Press = -0.257013956525876 Setting up Verlet run ... Unit style : metal Current step : 206000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -9901.4451 -9901.4451 -9971.1861 -9971.1861 269.90502 269.90502 27834.237 27834.237 -892.41162 -892.41162 207000 -9896.9199 -9896.9199 -9969.8072 -9969.8072 282.08131 282.08131 27807.084 27807.084 947.98207 947.98207 Loop time of 12.1417 on 1 procs for 1000 steps with 2000 atoms Performance: 7.116 ns/day, 3.373 hours/ns, 82.361 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.765 | 11.765 | 11.765 | 0.0 | 96.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10445 | 0.10445 | 0.10445 | 0.0 | 0.86 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22071 | 0.22071 | 0.22071 | 0.0 | 1.82 Other | | 0.05128 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229452 ave 229452 max 229452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229452 Ave neighs/atom = 114.726 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362672133895, Press = -0.317237485376702 Setting up Verlet run ... Unit style : metal Current step : 207000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -9896.9199 -9896.9199 -9969.8072 -9969.8072 282.08131 282.08131 27807.084 27807.084 947.98207 947.98207 208000 -9901.8521 -9901.8521 -9971.3384 -9971.3384 268.91912 268.91912 27803.452 27803.452 1028.3678 1028.3678 Loop time of 12.0691 on 1 procs for 1000 steps with 2000 atoms Performance: 7.159 ns/day, 3.353 hours/ns, 82.857 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.802 | 11.802 | 11.802 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02554 | 0.02554 | 0.02554 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23052 | 0.23052 | 0.23052 | 0.0 | 1.91 Other | | 0.01119 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229904 ave 229904 max 229904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229904 Ave neighs/atom = 114.952 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.352935752234, Press = -0.251041746785076 Setting up Verlet run ... Unit style : metal Current step : 208000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -9901.8521 -9901.8521 -9971.3384 -9971.3384 268.91912 268.91912 27803.452 27803.452 1028.3678 1028.3678 209000 -9899.5301 -9899.5301 -9968.0744 -9968.0744 265.27344 265.27344 27837.973 27837.973 -1338.6329 -1338.6329 Loop time of 12.3622 on 1 procs for 1000 steps with 2000 atoms Performance: 6.989 ns/day, 3.434 hours/ns, 80.892 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.037 | 12.037 | 12.037 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044399 | 0.044399 | 0.044399 | 0.0 | 0.36 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.26987 | 0.26987 | 0.26987 | 0.0 | 2.18 Other | | 0.01123 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229758 ave 229758 max 229758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229758 Ave neighs/atom = 114.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.346550978856, Press = -0.473032604361801 Setting up Verlet run ... Unit style : metal Current step : 209000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -9899.5301 -9899.5301 -9968.0744 -9968.0744 265.27344 265.27344 27837.973 27837.973 -1338.6329 -1338.6329 210000 -9896.5017 -9896.5017 -9966.465 -9966.465 270.76512 270.76512 27898.503 27898.503 -3951.9054 -3951.9054 Loop time of 12.0836 on 1 procs for 1000 steps with 2000 atoms Performance: 7.150 ns/day, 3.357 hours/ns, 82.757 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.768 | 11.768 | 11.768 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044497 | 0.044497 | 0.044497 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2604 | 0.2604 | 0.2604 | 0.0 | 2.15 Other | | 0.01108 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4120 ave 4120 max 4120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 229794 ave 229794 max 229794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 229794 Ave neighs/atom = 114.897 Neighbor list builds = 0 Dangerous builds = 0 27824.5158512771 LAMMPS calculation completed