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 = 2.8665 2.8665 2.8665 Created orthogonal box = (0 0 0) to (28.665 28.665 28.665) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000309944 secs Initial system volume: 23553.5218406244 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 = 7.67337 ghost atom cutoff = 7.67337 binsize = 3.83668, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.67337 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8489.4206 -8489.4206 -8560.0001 -8560.0001 273.15 273.15 23553.522 23553.522 3200.6655 3200.6655 1000 -8422.3079 -8422.3079 -8491.5075 -8491.5075 267.80958 267.80958 23836.317 23836.317 -1608.682 -1608.682 Loop time of 21.1308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.089 ns/day, 5.870 hours/ns, 47.324 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.708 | 20.708 | 20.708 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09685 | 0.09685 | 0.09685 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29211 | 0.29211 | 0.29211 | 0.0 | 1.38 Other | | 0.03344 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8422.3079 -8422.3079 -8491.5075 -8491.5075 267.80958 267.80958 23836.317 23836.317 -1608.682 -1608.682 2000 -8417.9082 -8417.9082 -8490.9321 -8490.9321 282.61 282.61 23845.098 23845.098 -1802.578 -1802.578 Loop time of 22.4603 on 1 procs for 1000 steps with 2000 atoms Performance: 3.847 ns/day, 6.239 hours/ns, 44.523 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.972 | 21.972 | 21.972 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17608 | 0.17608 | 0.17608 | 0.0 | 0.78 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26789 | 0.26789 | 0.26789 | 0.0 | 1.19 Other | | 0.04399 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334728 ave 334728 max 334728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334728 Ave neighs/atom = 167.364 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8417.9082 -8417.9082 -8490.9321 -8490.9321 282.61 282.61 23845.098 23845.098 -1802.578 -1802.578 3000 -8422.7967 -8422.7967 -8492.5754 -8492.5754 270.05064 270.05064 23818.201 23818.201 -244.55351 -244.55351 Loop time of 21.1659 on 1 procs for 1000 steps with 2000 atoms Performance: 4.082 ns/day, 5.879 hours/ns, 47.246 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.818 | 20.818 | 20.818 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093203 | 0.093203 | 0.093203 | 0.0 | 0.44 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.24137 | 0.24137 | 0.24137 | 0.0 | 1.14 Other | | 0.01372 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334686 ave 334686 max 334686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334686 Ave neighs/atom = 167.343 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8422.7967 -8422.7967 -8492.5754 -8492.5754 270.05064 270.05064 23818.201 23818.201 -244.55351 -244.55351 4000 -8418.378 -8418.378 -8489.94 -8489.94 276.95235 276.95235 23804.443 23804.443 1194.9685 1194.9685 Loop time of 20.8632 on 1 procs for 1000 steps with 2000 atoms Performance: 4.141 ns/day, 5.795 hours/ns, 47.931 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.416 | 20.416 | 20.416 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.61 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.26594 | 0.26594 | 0.26594 | 0.0 | 1.27 Other | | 0.05349 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334990 ave 334990 max 334990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334990 Ave neighs/atom = 167.495 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) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8418.378 -8418.378 -8489.94 -8489.94 276.95235 276.95235 23804.443 23804.443 1194.9685 1194.9685 5000 -8422.0831 -8422.0831 -8491.9192 -8491.9192 270.2727 270.2727 23825.203 23825.203 -514.6399 -514.6399 Loop time of 20.028 on 1 procs for 1000 steps with 2000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.930 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.599 | 19.599 | 19.599 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1058 | 0.1058 | 0.1058 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29 | 0.29 | 0.29 | 0.0 | 1.45 Other | | 0.03341 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334878 ave 334878 max 334878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334878 Ave neighs/atom = 167.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 267.229689171517, Press = -228.341475542907 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8422.0831 -8422.0831 -8491.9192 -8491.9192 270.2727 270.2727 23825.203 23825.203 -514.6399 -514.6399 6000 -8422.0826 -8422.0826 -8491.8962 -8491.8962 270.18593 270.18593 23838.902 23838.902 -1586.026 -1586.026 Loop time of 20.7133 on 1 procs for 1000 steps with 2000 atoms Performance: 4.171 ns/day, 5.754 hours/ns, 48.278 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.111 | 20.111 | 20.111 | 0.0 | 97.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20604 | 0.20604 | 0.20604 | 0.0 | 0.99 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34225 | 0.34225 | 0.34225 | 0.0 | 1.65 Other | | 0.05391 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334842 ave 334842 max 334842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334842 Ave neighs/atom = 167.421 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.150490623377, Press = 46.5969728617299 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8422.0826 -8422.0826 -8491.8962 -8491.8962 270.18593 270.18593 23838.902 23838.902 -1586.026 -1586.026 7000 -8420.1177 -8420.1177 -8492.0111 -8492.0111 278.23512 278.23512 23766.822 23766.822 4053.6832 4053.6832 Loop time of 20.121 on 1 procs for 1000 steps with 2000 atoms Performance: 4.294 ns/day, 5.589 hours/ns, 49.699 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.739 | 19.739 | 19.739 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10612 | 0.10612 | 0.10612 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24292 | 0.24292 | 0.24292 | 0.0 | 1.21 Other | | 0.03338 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334876 ave 334876 max 334876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334876 Ave neighs/atom = 167.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.324596315975, Press = 31.6487776026038 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8420.1177 -8420.1177 -8492.0111 -8492.0111 278.23512 278.23512 23766.822 23766.822 4053.6832 4053.6832 8000 -8421.6366 -8421.6366 -8489.8699 -8489.8699 264.06981 264.06981 23809.417 23809.417 697.68107 697.68107 Loop time of 23.1931 on 1 procs for 1000 steps with 2000 atoms Performance: 3.725 ns/day, 6.443 hours/ns, 43.116 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.501 | 22.501 | 22.501 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19615 | 0.19615 | 0.19615 | 0.0 | 0.85 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.37219 | 0.37219 | 0.37219 | 0.0 | 1.60 Other | | 0.1236 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335062 ave 335062 max 335062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335062 Ave neighs/atom = 167.531 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.901798309378, Press = -16.1225067540088 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8421.6366 -8421.6366 -8489.8699 -8489.8699 264.06981 264.06981 23809.417 23809.417 697.68107 697.68107 9000 -8420.1702 -8420.1702 -8491.0443 -8491.0443 274.29036 274.29036 23842.248 23842.248 -1773.2638 -1773.2638 Loop time of 23.706 on 1 procs for 1000 steps with 2000 atoms Performance: 3.645 ns/day, 6.585 hours/ns, 42.183 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.977 | 22.977 | 22.977 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.48624 | 0.48624 | 0.48624 | 0.0 | 2.05 Other | | 0.07503 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334758 ave 334758 max 334758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334758 Ave neighs/atom = 167.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.053860091406, Press = -3.32301720408467 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8420.1702 -8420.1702 -8491.0443 -8491.0443 274.29036 274.29036 23842.248 23842.248 -1773.2638 -1773.2638 10000 -8420.9003 -8420.9003 -8491.3531 -8491.3531 272.65979 272.65979 23821.489 23821.489 87.909151 87.909151 Loop time of 24.1404 on 1 procs for 1000 steps with 2000 atoms Performance: 3.579 ns/day, 6.706 hours/ns, 41.424 timesteps/s 27.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.644 | 23.644 | 23.644 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11688 | 0.11688 | 0.11688 | 0.0 | 0.48 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.36572 | 0.36572 | 0.36572 | 0.0 | 1.51 Other | | 0.01421 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334876 ave 334876 max 334876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334876 Ave neighs/atom = 167.438 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.820009553712, Press = 6.51096445747216 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8420.9003 -8420.9003 -8491.3531 -8491.3531 272.65979 272.65979 23821.489 23821.489 87.909151 87.909151 11000 -8418.8892 -8418.8892 -8490.1105 -8490.1105 275.63386 275.63386 23796.973 23796.973 2072.5374 2072.5374 Loop time of 24.1243 on 1 procs for 1000 steps with 2000 atoms Performance: 3.581 ns/day, 6.701 hours/ns, 41.452 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.639 | 23.639 | 23.639 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22728 | 0.22728 | 0.22728 | 0.0 | 0.94 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.24363 | 0.24363 | 0.24363 | 0.0 | 1.01 Other | | 0.01394 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334880 ave 334880 max 334880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334880 Ave neighs/atom = 167.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.071821356466, Press = -0.559080872394352 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8418.8892 -8418.8892 -8490.1105 -8490.1105 275.63386 275.63386 23796.973 23796.973 2072.5374 2072.5374 12000 -8420.5243 -8420.5243 -8490.9953 -8490.9953 272.73023 272.73023 23866.242 23866.242 -3831.6652 -3831.6652 Loop time of 24.3062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.555 ns/day, 6.752 hours/ns, 41.142 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.77 | 23.77 | 23.77 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16765 | 0.16765 | 0.16765 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28392 | 0.28392 | 0.28392 | 0.0 | 1.17 Other | | 0.08435 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334918 ave 334918 max 334918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334918 Ave neighs/atom = 167.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.601660611234, Press = -13.7255130941183 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8420.5243 -8420.5243 -8490.9953 -8490.9953 272.73023 272.73023 23866.242 23866.242 -3831.6652 -3831.6652 13000 -8419.2825 -8419.2825 -8489.1815 -8489.1815 270.51602 270.51602 23834.126 23834.126 -832.07564 -832.07564 Loop time of 23.8507 on 1 procs for 1000 steps with 2000 atoms Performance: 3.623 ns/day, 6.625 hours/ns, 41.927 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.418 | 23.418 | 23.418 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066444 | 0.066444 | 0.066444 | 0.0 | 0.28 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.31224 | 0.31224 | 0.31224 | 0.0 | 1.31 Other | | 0.05368 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334664 ave 334664 max 334664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334664 Ave neighs/atom = 167.332 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.684644253621, Press = 9.52884783065428 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8419.2825 -8419.2825 -8489.1815 -8489.1815 270.51602 270.51602 23834.126 23834.126 -832.07564 -832.07564 14000 -8421.7633 -8421.7633 -8490.3884 -8490.3884 265.58595 265.58595 23788.471 23788.471 2906.1917 2906.1917 Loop time of 22.4854 on 1 procs for 1000 steps with 2000 atoms Performance: 3.842 ns/day, 6.246 hours/ns, 44.473 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.026 | 22.026 | 22.026 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10299 | 0.10299 | 0.10299 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32131 | 0.32131 | 0.32131 | 0.0 | 1.43 Other | | 0.03526 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334764 ave 334764 max 334764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334764 Ave neighs/atom = 167.382 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.779898469162, Press = 1.1110169987027 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8421.7633 -8421.7633 -8490.3884 -8490.3884 265.58595 265.58595 23788.471 23788.471 2906.1917 2906.1917 15000 -8419.7144 -8419.7144 -8489.9008 -8489.9008 271.62865 271.62865 23839.162 23839.162 -1058.9229 -1058.9229 Loop time of 22.6348 on 1 procs for 1000 steps with 2000 atoms Performance: 3.817 ns/day, 6.287 hours/ns, 44.180 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.063 | 22.063 | 22.063 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095787 | 0.095787 | 0.095787 | 0.0 | 0.42 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.4417 | 0.4417 | 0.4417 | 0.0 | 1.95 Other | | 0.03396 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 335016 ave 335016 max 335016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 335016 Ave neighs/atom = 167.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.677167155182, Press = -2.01724104231686 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8419.7144 -8419.7144 -8489.9008 -8489.9008 271.62865 271.62865 23839.162 23839.162 -1058.9229 -1058.9229 16000 -8422.7711 -8422.7711 -8492.841 -8492.841 271.17784 271.17784 23812.123 23812.123 261.85324 261.85324 Loop time of 20.9424 on 1 procs for 1000 steps with 2000 atoms Performance: 4.126 ns/day, 5.817 hours/ns, 47.750 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.511 | 20.511 | 20.511 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12558 | 0.12558 | 0.12558 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29176 | 0.29176 | 0.29176 | 0.0 | 1.39 Other | | 0.01368 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334716 ave 334716 max 334716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334716 Ave neighs/atom = 167.358 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.555629973791, Press = 2.11741865434464 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8422.7711 -8422.7711 -8492.841 -8492.841 271.17784 271.17784 23812.123 23812.123 261.85324 261.85324 17000 -8419.6201 -8419.6201 -8491.8252 -8491.8252 279.4412 279.4412 23833.052 23833.052 -1118.6548 -1118.6548 Loop time of 18.7403 on 1 procs for 1000 steps with 2000 atoms Performance: 4.610 ns/day, 5.206 hours/ns, 53.361 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.48 | 18.48 | 18.48 8 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091995 | 0.091995 | 0.091995 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29026 | 0.29026 | 0.29026 | 0.0 | 1.36 Other | | 0.03391 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334492 ave 334492 max 334492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334492 Ave neighs/atom = 167.246 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.091398045917, Press = -0.781485625627933 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8409.9327 -8409.9327 -8485.8222 -8485.8222 293.70027 293.70027 23839.502 23839.502 -155.10556 -155.10556 18000 -8408.0658 -8408.0658 -8484.7807 -8484.7807 296.89438 296.89438 23823.865 23823.865 1727.1679 1727.1679 Loop time of 21.1313 on 1 procs for 1000 steps with 2000 atoms Performance: 4.089 ns/day, 5.870 hours/ns, 47.323 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.708 | 20.708 | 20.708 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12647 | 0.12647 | 0.12647 | 0.0 | 0.60 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25197 | 0.25197 | 0.25197 | 0.0 | 1.19 Other | | 0.04442 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334558 ave 334558 max 334558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334558 Ave neighs/atom = 167.279 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.079713175346, Press = 1.2244443113417 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8408.0658 -8408.0658 -8484.7807 -8484.7807 296.89438 296.89438 23823.865 23823.865 1727.1679 1727.1679 19000 -8412.3593 -8412.3593 -8485.1403 -8485.1403 281.67 281.67 23874.622 23874.622 -3253.0966 -3253.0966 Loop time of 21.2064 on 1 procs for 1000 steps with 2000 atoms Performance: 4.074 ns/day, 5.891 hours/ns, 47.156 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.788 | 20.788 | 20.788 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10606 | 0.10606 | 0.10606 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29884 | 0.29884 | 0.29884 | 0.0 | 1.41 Other | | 0.01351 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334662 ave 334662 max 334662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334662 Ave neighs/atom = 167.331 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.202415389533, Press = -2.49362409085973 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8412.3593 -8412.3593 -8485.1403 -8485.1403 281.67 281.67 23874.622 23874.622 -3253.0966 -3253.0966 20000 -8408.8861 -8408.8861 -8486.1063 -8486.1063 298.85037 298.85037 23784.456 23784.456 3918.8917 3918.8917 Loop time of 19.9339 on 1 procs for 1000 steps with 2000 atoms Performance: 4.334 ns/day, 5.537 hours/ns, 50.166 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.57 | 19.57 | 19.57 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11622 | 0.11622 | 0.11622 | 0.0 | 0.58 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.21394 | 0.21394 | 0.21394 | 0.0 | 1.07 Other | | 0.03371 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334320 ave 334320 max 334320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334320 Ave neighs/atom = 167.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374749278086, Press = 3.41093217021483 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8408.8861 -8408.8861 -8486.1063 -8486.1063 298.85037 298.85037 23784.456 23784.456 3918.8917 3918.8917 21000 -8410.695 -8410.695 -8485.3563 -8485.3563 288.94678 288.94678 23856.856 23856.856 -2095.0386 -2095.0386 Loop time of 19.7169 on 1 procs for 1000 steps with 2000 atoms Performance: 4.382 ns/day, 5.477 hours/ns, 50.718 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 | 19.414 | 19.414 | 19.414 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077497 | 0.077497 | 0.077497 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21156 | 0.21156 | 0.21156 | 0.0 | 1.07 Other | | 0.01373 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334642 ave 334642 max 334642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334642 Ave neighs/atom = 167.321 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.47757836296, Press = 0.335842295260873 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8410.695 -8410.695 -8485.3563 -8485.3563 288.94678 288.94678 23856.856 23856.856 -2095.0386 -2095.0386 22000 -8409.2763 -8409.2763 -8483.3784 -8483.3784 286.78275 286.78275 23823.992 23823.992 1381.7612 1381.7612 Loop time of 19.6947 on 1 procs for 1000 steps with 2000 atoms Performance: 4.387 ns/day, 5.471 hours/ns, 50.775 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 | 19.263 | 19.263 | 19.263 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096875 | 0.096875 | 0.096875 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30145 | 0.30145 | 0.30145 | 0.0 | 1.53 Other | | 0.03379 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334246 ave 334246 max 334246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334246 Ave neighs/atom = 167.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.433085563787, Press = 0.294419557027789 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8409.2763 -8409.2763 -8483.3784 -8483.3784 286.78275 286.78275 23823.992 23823.992 1381.7612 1381.7612 23000 -8411.1098 -8411.1098 -8484.8997 -8484.8997 285.57477 285.57477 23830.872 23830.872 575.47171 575.47171 Loop time of 19.5973 on 1 procs for 1000 steps with 2000 atoms Performance: 4.409 ns/day, 5.444 hours/ns, 51.028 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.952 | 18.952 | 18.952 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15677 | 0.15677 | 0.15677 | 0.0 | 0.80 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.43413 | 0.43413 | 0.43413 | 0.0 | 2.22 Other | | 0.05437 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334460 ave 334460 max 334460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334460 Ave neighs/atom = 167.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.56032175207, Press = 3.82476836213774 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8411.1098 -8411.1098 -8484.8997 -8484.8997 285.57477 285.57477 23830.872 23830.872 575.47171 575.47171 24000 -8406.3305 -8406.3305 -8483.0506 -8483.0506 296.91482 296.91482 23859.622 23859.622 -904.58122 -904.58122 Loop time of 18.4977 on 1 procs for 1000 steps with 2000 atoms Performance: 4.671 ns/day, 5.138 hours/ns, 54.061 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 | 18.119 | 18.119 | 18.119 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052809 | 0.052809 | 0.052809 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.31266 | 0.31266 | 0.31266 | 0.0 | 1.69 Other | | 0.01363 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334410 ave 334410 max 334410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334410 Ave neighs/atom = 167.205 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.592030554302, Press = -4.9055780221421 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8406.3305 -8406.3305 -8483.0506 -8483.0506 296.91482 296.91482 23859.622 23859.622 -904.58122 -904.58122 25000 -8410.3554 -8410.3554 -8485.539 -8485.539 290.96861 290.96861 23824.143 23824.143 1354.4698 1354.4698 Loop time of 19.098 on 1 procs for 1000 steps with 2000 atoms Performance: 4.524 ns/day, 5.305 hours/ns, 52.361 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.695 | 18.695 | 18.695 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076348 | 0.076348 | 0.076348 | 0.0 | 0.40 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29254 | 0.29254 | 0.29254 | 0.0 | 1.53 Other | | 0.03428 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334356 ave 334356 max 334356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334356 Ave neighs/atom = 167.178 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.719385377737, Press = 6.33144689047222 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8410.3554 -8410.3554 -8485.539 -8485.539 290.96861 290.96861 23824.143 23824.143 1354.4698 1354.4698 26000 -8408.244 -8408.244 -8485.6706 -8485.6706 299.6489 299.6489 23836.904 23836.904 248.5432 248.5432 Loop time of 18.3761 on 1 procs for 1000 steps with 2000 atoms Performance: 4.702 ns/day, 5.104 hours/ns, 54.418 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.956 | 17.956 | 17.956 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095735 | 0.095735 | 0.095735 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27109 | 0.27109 | 0.27109 | 0.0 | 1.48 Other | | 0.0536 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334534 ave 334534 max 334534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334534 Ave neighs/atom = 167.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.697297131985, Press = -0.969281073652085 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8408.244 -8408.244 -8485.6706 -8485.6706 299.6489 299.6489 23836.904 23836.904 248.5432 248.5432 27000 -8410.3961 -8410.3961 -8486.2446 -8486.2446 293.54138 293.54138 23830.028 23830.028 215.78996 215.78996 Loop time of 16.1432 on 1 procs for 1000 steps with 2000 atoms Performance: 5.352 ns/day, 4.484 hours/ns, 61.945 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 | 15.862 | 15.862 | 15.862 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056666 | 0.056666 | 0.056666 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.19085 | 0.19085 | 0.19085 | 0.0 | 1.18 Other | | 0.034 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334568 ave 334568 max 334568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334568 Ave neighs/atom = 167.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.688136263049, Press = 3.12235010102558 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8410.3961 -8410.3961 -8486.2446 -8486.2446 293.54138 293.54138 23830.028 23830.028 215.78996 215.78996 28000 -8407.5265 -8407.5265 -8485.1135 -8485.1135 300.26971 300.26971 23863.853 23863.853 -1938.0598 -1938.0598 Loop time of 16.5181 on 1 procs for 1000 steps with 2000 atoms Performance: 5.231 ns/day, 4.588 hours/ns, 60.540 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.121 | 16.121 | 16.121 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036799 | 0.036799 | 0.036799 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32587 | 0.32587 | 0.32587 | 0.0 | 1.97 Other | | 0.03451 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334466 ave 334466 max 334466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334466 Ave neighs/atom = 167.233 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.775431509326, Press = -1.19532217198861 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8407.5265 -8407.5265 -8485.1135 -8485.1135 300.26971 300.26971 23863.853 23863.853 -1938.0598 -1938.0598 29000 -8408.6742 -8408.6742 -8484.2013 -8484.2013 292.29771 292.29771 23794.634 23794.634 3509.2026 3509.2026 Loop time of 16.3837 on 1 procs for 1000 steps with 2000 atoms Performance: 5.274 ns/day, 4.551 hours/ns, 61.036 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 | 16.017 | 16.017 | 16.017 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080502 | 0.080502 | 0.080502 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.-05 | 0.0 | 0.00 Modify | 0.26253 | 0.26253 | 0.26253 | 0.0 | 1.56 Other | | 0.01408 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333790 ave 333790 max 333790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333790 Ave neighs/atom = 166.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.923595813153, Press = 3.66593615116314 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8390.9104 -8390.9104 -8475.8872 -8475.8872 328.8691 328.8691 23866.386 23866.386 856.36434 856.36434 30000 -8389.2009 -8389.2009 -8474.7572 -8474.7572 331.11168 331.11168 23892.239 23892.239 -754.50776 -754.50776 Loop time of 17.1984 on 1 procs for 1000 steps with 2000 atoms Performance: 5.024 ns/day, 4.777 hours/ns, 58.145 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.8 | 16.8 | 16.8 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13852 | 0.13852 | 0.13852 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24579 | 0.24579 | 0.24579 | 0.0 | 1.43 Other | | 0.01412 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333784 ave 333784 max 333784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333784 Ave neighs/atom = 166.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997217233337, Press = 4.13820128281274 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8389.2009 -8389.2009 -8474.7572 -8474.7572 331.11168 331.11168 23892.239 23892.239 -754.50776 -754.50776 31000 -8387.7301 -8387.7301 -8472.783 -8472.783 329.16342 329.16342 23900.911 23900.911 -1615.2164 -1615.2164 Loop time of 16.4045 on 1 procs for 1000 steps with 2000 atoms Performance: 5.267 ns/day, 4.557 hours/ns, 60.959 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 | 16.112 | 16.112 | 16.112 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096082 | 0.096082 | 0.096082 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18193 | 0.18193 | 0.18193 | 0.0 | 1.11 Other | | 0.01396 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333828 ave 333828 max 333828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333828 Ave neighs/atom = 166.914 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.948277737711, Press = 1.88152421619868 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/a (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8410.1611 -8410.1611 -8486.7654 -8486.7654 296.46676 296.46676 23830.319 23830.319 467.36497 467.36497 32000 -8407.7432 -8407.7432 -8484.7388 -8484.7388 297.98106 297.98106 23855.147 23855.147 -1294.3465 -1294.3465 Loop time of 15.7316 on 1 procs for 1000 steps with 2000 atoms Performance: 5.492 ns/day, 4.370 hours/ns, 63.566 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 | 15.265 | 15.265 | 15.265 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078807 | 0.078807 | 0.078807 | 0.0 | 0.50 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31476 | 0.31476 | 0.31476 | 0.0 | 2.00 Other | | 0.07351 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334488 ave 334488 max 334488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334488 Ave neighs/atom = 167.244 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.467069515003, Press = 0.494200403185887 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8407.7432 -8407.7432 -8484.7388 -8484.7388 297.98106 297.98106 23855.147 23855.147 -1294.3465 -1294.3465 33000 -8410.2676 -8410.2676 -8487.2557 -8487.2557 297.95206 297.95206 23808.698 23808.698 2249.7935 2249.7935 Loop time of 15.892 on 1 procs for 1000 steps with 2000 atoms Performance: 5.437 ns/day, 4.414 hours/ns, 62.925 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 | 15.55 | 15.55 | 15.55 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13667 | 0.13667 | 0.13667 | 0.0 | 0.86 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17154 | 0.17154 | 0.17154 | 0.0 | 1.08 Other | | 0.0337 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334344 ave 334344 max 334344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334344 Ave neighs/atom = 167.172 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.476336524967, Press = 1.20592581368236 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8410.2676 -8410.2676 -8487.2557 -8487.2557 297.95206 297.95206 23808.698 23808.698 2249.7935 2249.7935 34000 -8409.2864 -8409.2864 -8485.1252 -8485.1252 293.50419 293.50419 23916.423 23916.423 -6094.0207 -6094.0207 Loop time of 15.2741 on 1 procs for 1000 steps with 2000 atoms Performance: 5.657 ns/day, 4.243 hours/ns, 65.470 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.92 | 14.92 | 14.92 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10817 | 0.10817 | 0.10817 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23168 | 0.23168 | 0.23168 | 0.0 | 1.52 Other | | 0.01371 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334708 ave 334708 max 334708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334708 Ave neighs/atom = 167.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.577310445725, Press = 0.0857886039766804 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8409.2864 -8409.2864 -8485.1252 -8485.1252 293.50419 293.50419 23916.423 23916.423 -6094.0207 -6094.0207 35000 -8409.245 -8409.245 -8485.352 -8485.352 294.54188 294.54188 23808.177 23808.177 2559.035 2559.035 Loop time of 15.1336 on 1 procs for 1000 steps with 2000 atoms Performance: 5.709 ns/day, 4.204 hours/ns, 66.078 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.794 | 14.794 | 14.794 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096404 | 0.096404 | 0.096404 | 0.0 | 0.64 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.22901 | 0.22901 | 0.22901 | 0.0 | 1.51 Other | | 0.01369 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334174 ave 334174 max 334174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334174 Ave neighs/atom = 167.087 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.553564547646, Press = 1.02841327451264 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8409.245 -8409.245 -8485.352 -8485.352 294.54188 294.54188 23808.177 23808.177 2559.035 2559.035 36000 -8411.5549 -8411.5549 -8485.5752 -8485.5752 286.46636 286.46636 23868.61 23868.61 -2324.5366 -2324.5366 Loop time of 15.4338 on 1 procs for 1000 steps with 2000 atoms Performance: 5.598 ns/day, 4.287 hours/ns, 64.793 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 | 15.084 | 15.084 | 15.084 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055753 | 0.055753 | 0.055753 | 0.0 | 0.36 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.28104 | 0.28104 | 0.28104 | 0.0 | 1.82 Other | | 0.0134 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334620 ave 334620 max 334620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors 0 Ave neighs/atom = 166.865 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.782240815168, Press = -2.52440767832704 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8389.8239 -8389.8239 -8475.8965 -8475.8965 333.10981 333.10981 23861.713 23861.713 1279.3326 1279.3326 37000 -8392.1871 -8392.1871 -8476.9192 -8476.9192 327.92168 327.92168 23849.794 23849.794 2281.3045 2281.3045 Loop time of 14.4105 on 1 procs for 1000 steps with 2000 atoms Performance: 5.996 ns/day, 4.003 hours/ns, 69.394 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.109 | 14.109 | 14.109 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07686 | 0.07686 | 0.07686 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19077 | 0.19077 | 0.19077 | 0.0 | 1.32 Other | | 0.03392 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333808 ave 333808 max 333808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333808 Ave neighs/atom = 166.904 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.786055841077, Press = -0.886703410940416 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8392.1871 -8392.1871 -8476.9192 -8476.9192 327.92168 327.92168 23849.794 23849.794 2281.3045 2281.3045 38000 -8388.9235 -8388.9235 -8476.3255 -8476.3255 338.2547 338.2547 23878.497 23878.497 83.920037 83.920037 Loop time of 14.611 on 1 procs for 1000 steps with 2000 atoms Performance: 5.913 ns/day, 4.059 hours/ns, 68.442 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.288 | 14.288 | 14.288 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036871 | 0.036871 | 0.036871 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23251 | 0.23251 | 0.23251 | 0.0 | 1.59 Other | | 0.05353 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334172 ave 334172 max 334172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334172 Ave neighs/atom = 167.086 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.766491805831, Press = 0.285048509235371 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8388.9235 -8388.9235 -8476.3255 -8476.3255 338.2547 338.2547 23878.497 23878.497 83.920037 83.920037 39000 -8390.6798 -8390.6798 -8478.4857 -8478.4857 339.81787 339.81787 23872.999 23872.999 273.32173 273.32173 Loop time of 15.5793 on 1 procs for 1000 steps with 2000 atoms Performance: 5.546 ns/day, 4.328 hours/ns, 64.188 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 | 15.197 | 15.197 | 15.197 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076208 | 0.076208 | 0.076208 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27213 | 0.27213 | 0.27213 | 0.0 | 1.75 Other | | 0.0335 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333822 ave 333822 max 333822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333822 Ave neighs/atom = 166.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.819571100921, Press = 0.662421959864931 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8390.6798 -8390.6798 -8478.4857 -8478.4857 339.81787 339.81787 23872.999 23872.999 273.32173 273.32173 40000 -8386.8351 -8386.8351 -8475.6958 -8475.6958 343.90005 343.90005 23846.134 23846.134 2703.889 2703.889 Loop time of 13.7205 on 1 procs for 1000 steps with 2000 atoms Performance: 6.297 ns/day, 3.811 hours/ns, 72.884 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 | 13.357 | 13.357 | 13.357 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057162 | 0.057162 | 0.057162 | 0.0 | 0.42 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29283 | 0.29283 | 0.29283 | 0.0 | 2.13 Other | | 0.01382 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334034 ave 334034 max 334034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334034 Ave neighs/atom = 167.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.876415719345, Press = 1.01828987793025 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8386.8351 -8386.8351 -8475.6958 -8475.6958 343.90005 343.90005 23846.134 23846.134 2703.889 2703.889 41000 -8391.9919 -8391.9919 -8476.2499 -8476.2499 326.08723 326.08723 23822.78 23822.78 4402.2205 4402.2205 Loop time of 14.1467 on 1 procs for 1000 steps with 2000 atoms Performance: 6.107 ns/day, 3.930 hours/ns, 70.688 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.842 | 13.842 | 13.842 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057801 | 0.057801 | 0.057801 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21307 | 0.21307 | 0.21307 | 0.0 | 1.51 Other | | 0.0338 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334002 ave 334002 max 334002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334002 Ave neighs/atom = 167.001 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867044755246, Press = 2.25946336231869 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8391.9919 -8391.9919 -8476.2499 -8476.2499 326.08723 326.08723 23822.78 23822.78 4402.2205 4402.2205 42000 -8389.2409 -8389.2409 -8474.3821 -8474.3821 329.50522 329.50522 23846.451 23846.451 2759.0982 2759.0982 Loop time of 14.0405 on 1 procs for 1000 steps with 2000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.222 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 | 13.615 | 13.615 | 13.615 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11833 | 0.11833 | 0.11833 | 0.0 | 0.84 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 0.27266 | 0.27266 | 0.27266 | 0.0 | 1.94 Other | | 0.03433 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334216 ave 334216 max 334216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334216 Ave neighs/atom = 167.108 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.814582450881, Press = 2.23962594426313 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8389.2409 -8389.2409 -8474.3821 -8474.3821 329.50522 329.50522 23846.451 23846.451 2759.0982 2759.0982 43000 -8391.737 -8391.737 -8475.5339 -8475.5339 324.30271 324.30271 23842.668 23842.668 2926.1658 2926.1658 Loop time of 15.0014 on 1 procs for 1000 steps with 2000 atoms Performance: 5.759 ns/day, 4.167 hours/ns, 66.661 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.573 | 14.573 | 14.573 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11842 | 0.11842 | 0.11842 | 0.0 | 0.79 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2959 | 0.2959 | 0.2959 | 0.0 | 1.97 Other | | 0.01427 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333820 ave 333820 max 333820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333820 Ave neighs/atom = 166.91 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.798629127067, Press = 1.49236337370565 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8391.737 -8391.737 -8475.5339 .104 -8486.104 295.14105 295.14105 23824.308 23824.308 926.96858 926.96858 44000 -8411.3709 -8411.3709 -8487.2316 -8487.2316 293.58874 293.58874 23847.243 23847.243 -1240.9559 -1240.9559 Loop time of 13.4821 on 1 procs for 1000 steps with 2000 atoms Performance: 6.409 ns/day, 3.745 hours/ns, 74.173 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.246 | 13.246 | 13.246 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037292 | 0.037292 | 0.037292 | 0.0 | 0.28 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16467 | 0.16467 | 0.16467 | 0.0 | 1.22 Other | | 0.03411 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334654 ave 334654 max 334654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334654 Ave neighs/atom = 167.327 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.381408149645, Press = 0.920354913689625 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8411.3709 -8411.3709 -8487.2316 -8487.2316 293.58874 293.58874 23847.243 23847.243 -1240.9559 -1240.9559 45000 -8410.4438 -8410.4438 -8488.4341 -8488.4341 301.83071 301.83071 23806.347 23806.347 1583.3885 1583.3885 Loop time of 15.0634 on 1 procs for 1000 steps with 2000 atoms Performance: 5.736 ns/day, 4.184 hours/ns, 66.386 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 | 14.724 | 14.724 | 14.724 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059639 | 0.059639 | 0.059639 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26508 | 0.26508 | 0.26508 | 0.0 | 1.76 Other | | 0.01443 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334516 ave 334516 max 334516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334516 Ave neighs/atom = 167.258 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.362997182185, Press = 0.423702464606248 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8410.4438 -8410.4438 -8488.4341 -8488.4341 301.83071 301.83071 23806.347 23806.347 1583.3885 1583.3885 46000 -8411.2286 -8411.2286 -8485.5814 -8485.5814 287.7532 287.7532 23873.836 23873.836 -2973.5188 -2973.5188 Loop time of 17.2833 on 1 procs for 1000 steps with 2000 atoms Performance: 4.999 ns/day, 4.801 hours/ns, 57.859 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 | 16.924 | 16.924 | 16.924 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059033 | 0.059033 | 0.059033 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27509 | 0.27509 | 0.27509 | 0.0 | 1.59 Other | | 0.02531 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334732 ave 334732 max 334732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334732 Ave neighs/atom = 167.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.299409982539, Press = 1.66141095933175 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8411.2286 -8411.2286 -8485.5814 -8485.5814 287.7532 287.7532 23873.836 23873.836 -2973.5188 -2973.5188 47000 -8410.0681 -8410.0681 -8486.4257 -8486.4257 295.51197 295.51197 23803.539 23803.539 2755.1285 2755.1285 Loop time of 18.0058 on 1 procs for 1000 steps with 2000 atoms Performance: 4.798 ns/day, 5.002 hours/ns, 55.538 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 | 17.657 | 17.657 | 17.657 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083153 | 0.083153 | 0.083153 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22875 | 0.22875 | 0.22875 | 0.0 | 1.27 Other | | 0.03656 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334392 ave 334392 max 334392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334392 Ave neighs/atom = 167.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.274754544981, Press = 0.425708759663769 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8410.0681 -8410.0681 -8486.4257 -8486.4257 295.51197 295.51197 23803.539 23803.539 2755.1285 2755.1285 48000 -8412.5798 -8412.5798 -8487.9152 -8487.9152 291.55566 291.55566 23841.325 23841.325 -1164.3998 -1164.3998 Loop time of 16.7484 on 1 procs for 1000 steps with 2000 atoms Performance: 5.159 ns/day, 4.652 hours/ns, 59.707 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.373 | 16.373 | 16.373 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078744 | 0.078744 | 0.078744 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26167 | 0.26167 | 0.26167 | 0.0 | 1.56 Other | | 0.03457 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334768 ave 334768 max 334768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334768 Ave neighs/atom = 167.384 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.215858348444, Press = 0.59751800287324 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8412.5798 -8412.5798 -8487.9152 -8487.9152 291.55566 291.55566 23841.325 23841.325 -1164.3998 -1164.3998 49000 -8411.9769 -8411.9769 -8485.8404 -8485.8404 285.85942 285.85942 23813.186 23813.186 1855.141 1855.141 Loop time of 17.3072 on 1 procs for 1000 steps with 2000 atoms Performance: 4.992 ns/day, 4.808 hours/ns, 57.780 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 | 17 | 17 | 17 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07815 | 0.07815 | 0.07815 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1943 | 0.1943 | 0.1943 | 0.0 | 1.12 Other | | 0.03444 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334614 ave 334614 max 334614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334614 Ave neighs/atom = 167.307 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.235141840747, Press = 0.794058517871153 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8411.9769 -8411.9769 -8485.8404 -8485.8404 285.85942 285.85942 23813.186 23813.186 1855.141 1855.141 50000 -8408.3237 -8408.3237 -8482.2757 -8482.2757 286.20188 286.20188 23877.16 23877.16 -2342.3631 -2342.3631 Loop time of 16.6451 on 1 procs for 1000 steps with 2000 atoms Performance: 5.191 ns/day, 4.624 hours/ns, 60.078 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 | 16.252 | 16.252 | 16.252 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087202 | 0.087202 | 0.087202 | 0.0 | 0.52 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.252 | 0.252 | 0.252 | 0.0 | 1.51 Other | | 0.05425 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334610 ave 334610 max 334610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334610 Ave neighs/atom = 167.305 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.277977582805, Press = 1.0335483255571 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8408.3237 -8408.3237 -8482.2757 -8482.2757 286.20188 286.20188 23877.16 23877.16 -2342.3631 -2342.3631 51000 -8410.4672 -8410.4672 -8486.5718 -8486.5718 294.53287 294.53287 23795.098 23795.098 3092.5095 3092.5095 Loop time of 16.7689 on 1 procs for 1000 steps with 2000 atoms Performance: 5.152 ns/day, 4.658 hours/ns, 59.634 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.4 | 16.4 | 16.4 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038534 | 0.038534 | 0.038534 | 0.0 | 0.23 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.29585 | 0.29585 | 0.29585 | 0.0 | 1.76 Other | | 0.03438 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334038 ave 334038 max 334038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334038 Ave neighs/atom = 167.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.300868926437, Press = -0.625066236024819 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8410.4672 -8410.4672 -8486.5718 -8486.5718 294.53287 294.53287 23795.098 23795.098 3092.5095 3092.5095 52000 -8408.2329 -8408.2329 -8485.3242 -8485.3242 298.35154 298.35154 23860.948 23860.948 -1813.5463 -1813.5463 Loop time of 15.6764 on 1 procs for 1000 steps with 2000 atoms Performance: 5.511 ns/day, 4.355 hours/ns, 63.790 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 | 15.273 | 15.273 | 15.273 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057284 | 0.057284 | 0.057284 | 0.0 | 0.37 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.33256 | 0.33256 | 0.33256 | 0.0 | 2.12 Other | | 0.01399 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334586 ave 334586 max 334586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334586 Ave neighs/atom = 167.293 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.365965484821, Press = 1.49536979588623 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8408.2329 -8408.2329 -8485.3242 -8485.3242 298.35154 298.35154 23860.948 23860.948 -1813.5463 -1813.5463 53000 -8409.661 -8409.661 -8485.8458 -8485.8458 294.84305 294.84305 23830.661 23830.661 928.99003 928.99003 Loop time of 17.1346 on 1 procs for 1000 steps with 2000 atoms Performance: 5.042 ns/day, 4.760 hours/ns, 58.361 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 | 16.726 | 16.726 | 16.726 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098418 | 0.098418 | 0.098418 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27564 | 0.27564 | 0.27564 | 0.0 | 1.61 Other | | 0.03479 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334ve 333480 max 333480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333480 Ave neighs/atom = 166.74 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.712441412794, Press = -0.753249977092222 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8391.0868 -8391.0868 -8477.4068 -8477.4068 334.06715 334.06715 23874.773 23874.773 -21.443155 -21.443155 54000 -8386.9337 -8386.9337 -8474.8754 -8474.8754 340.34356 340.34356 23865.853 23865.853 1442.1257 1442.1257 Loop time of 16.7553 on 1 procs for 1000 steps with 2000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.683 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080323 | 0.080323 | 0.080323 | 0.0 | 0.48 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19639 | 0.19639 | 0.19639 | 0.0 | 1.17 Other | | 0.05475 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334024 ave 334024 max 334024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334024 Ave neighs/atom = 167.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.774788051811, Press = 0.0504965913933449 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8386.9337 -8386.9337 -8474.8754 -8474.8754 340.34356 340.34356 23865.853 23865.853 1442.1257 1442.1257 55000 -8389.103 -8389.103 -8475.4191 -8475.4191 334.05212 334.05212 23859.263 23859.263 1757.9911 1757.9911 Loop time of 16.5112 on 1 procs for 1000 steps with 2000 atoms Performance: 5.233 ns/day, 4.586 hours/ns, 60.565 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 | 16.095 | 16.095 | 16.095 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15827 | 0.15827 | 0.15827 | 0.0 | 0.96 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22299 | 0.22299 | 0.22299 | 0.0 | 1.35 Other | | 0.03458 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333826 ave 333826 max 333826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333826 Ave neighs/atom = 166.913 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.764715084081, Press = 1.01614603249975 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8389.103 -8389.103 -8475.4191 -8475.4191 334.05212 334.05212 23859.263 23859.263 1757.9911 1757.9911 56000 -8394.4795 -8394.4795 -8477.5977 -8477.5977 321.67579 321.67579 23830.15 23830.15 3221.0769 3221.0769 Loop time of 15.8832 on 1 procs for 1000 steps with 2000 atoms Performance: 5.440 ns/day, 4.412 hours/ns, 62.960 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 | 15.55 | 15.55 | 15.55 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11826 | 0.11826 | 0.11826 | 0.0 | 0.74 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.20042 | 0.20042 | 0.20042 | 0.0 | 1.26 Other | | 0.01461 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333930 ave 333930 max 333930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333930 Ave neighs/atom = 166.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.749112125276, Press = 2.00216286138441 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8394.4795 -8394.4795 -8477.5977 -8477.5977 321.67579 321.67579 23830.15 23830.15 3221.0769 3221.0769 57000 -8388.8906 -8388.8906 -8475.8927 -8475.8927 336.70696 336.70696 23863.725 23863.725 1667.8405 1667.8405 Loop time of 15.4074 on 1 procs for 1000 steps with 2000 atoms Performance: 5.608 ns/day, 4.280 hours/ns, 64.904 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 | 14.958 | 14.958 | 14.958 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14036 | 0.14036 | 0.14036 | 0.0 | 0.91 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25557 | 0.25557 | 0.25557 | 0.0 | 1.66 Other | | 0.05345 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334142 ave 334142 max 334142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334142 Ave neighs/atom = 167.071 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.74781194732, Press = 1.79751933864581 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8388.8906 -8388.8906 -8475.8927 -8475.8927 336.70696 336.70696 23863.725 23863.725 1667.8405 1667.8405 58000 -8392.3964 -8392.3964 -8476.526 -8476.526 325.59033 325.59033 23862.103 23862.103 1126.774 1126.774 Loop time of 15.4209 on 1 procs for 1000 steps with 2000 atoms Performance: 5.603 ns/day, 4.284 hours/ns, 64.847 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 | 15.14 | 15.14 | 15.14 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059004 | 0.059004 | 0.059004 | 0.0 | 0.38 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.18777 | 0.18777 | 0.18777 | 0.0 | 1.22 Other | | 0.03446 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334028 ave 334028 max 334028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334028 Ave neighs/atom = 167.014 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.72935060878, Press = 1.17342666757623 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8392.3964 -8392.3964 -8476.526 -8476.526 325.59033 325.59033 23862.103 23862.103 1126.774 1126.774 59000 -8393.0376 -8393.0376 -8476.7821 -8476.7821 324.09994 324.09994 23877.586 23877.586 41.547944 41.547944 Loop time of 15.069 on 1 procs for 1000 steps with 2000 atoms Performance: 5.734 ns/day, 4.186 hours/ns, 66.362 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 | 14.721 | 14.721 | 14.721 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 0.26 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.27404 | 0.27404 | 0.27404 | 0.0 | 1.82 Other | | 0.03438 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333874 ave 333874 max 333874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333874 Ave neighs/atom = 166.937 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.73411338164, Press = 0.849779897127032 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8393.0376 -8393.0376 -8476.7821 -8476.7821 324.09994 324.09994 23877.586 23877.586 41.547944 41.547944 60000 -8389.5317 -8389.5317 -8475.0522 -8475.0522 330.97325 330.97325 23901.617 23901.617 -1882.0377 -1882.0377 Loop time of 14.8203 on 1 procs for 1000 steps with 2000 atoms Performance: 5.830 ns/day, 4.117 hours/ns, 67.475 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.493 | 14.493 | 14.493 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078734 | 0.078734 | 0.078734 | 0.0 | 0.53 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.21377 | 0.21377 | 0.21377 | 0.0 | 1.44 Other | | 0.03448 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333930 ave 333930 max 333930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333930 Ave neighs/atom = 166.965 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.684872099933, Press = 0.234692900917813 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8389.5317 -8389.5317 -8475.0522 -8475.0522 330.97325 330.97325 23901.617 23901.617 -1882.0377 -1882.0377 61000 -8394.9382 -8394.9382 -8477.8754 -8477.8754 320.97568 320.97568 23889.778 23889.778 -1792.7406 -1792.7406 Loop time of 14.234 on 1 procs for 1000 steps with 2000 atoms Performance: 6.070 ns/day, 3.954 hours/ns, 70.254 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.967 | 13.967 | 13.967 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038235 | 0.038235 | 0.038235 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19395 | 0.19395 | 0.19395 | 0.0 | 1.36 Other | | 0.03441 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333488 ave 333488 max 333488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333488 Ave neighs/atom = 166.744 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.653482363466, Press = 0.0729373135337601 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8394.9382 -8394.9382 -8477.8754 -8477.8754 320.97568 320.97568 23889.778 23889.778 -1792.7406 -1792.7406 62000 -8391.3451 -8391.3451 -8476.795 -8476.795 330.69995 330.69995 23906.762 23906.762 -2579.1034 -2579.1034 Loop time of 13.4011 on 1 procs for 1000 steps with 2000 atoms Performance: 6.447 ns/day, 3.723 hours/ns, 74.621 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.112 | 13.112 | 13.112 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05837 | 0.05837 | 0.05837 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21392 | 0.21392 | 0.21392 | 0.0 | 1.60 Other | | 0.01726 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333884 ave 333884 max 333884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333884 Ave neighs/atom = 166.942 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.656213932195, Press = -1.06720121677175 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8391.3451 -8391.3451 -8476.795 -8476.795 330.69995 330.69995 23906.762 23906.762 -2579.1034 -2579.1034 63000 -8390.5228 -8390.5228 -8476.4512 -8476.4512 332.55177 332.55177 23907.126 23907.126 -2762.9791 -2762.9791 Loop time of 14.4548 on 1 procs for 1000 steps with 2000 atoms Performance: 5.977 ns/day, 4.015 hours/ns, 69.181 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.103 | 14.103 | 14.103 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059274 | 0.059274 | 0.059274 | 0.0 | 0.41 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27775 | 0.27775 | 0.27775 | 0.0 | 1.92 Other | | 0.01502 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333680 ave 333680 max 333680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333680 Ave neighs/atom = 166.84 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.697482861035, Press = -0.338664204505822 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8390.5228 -8390.5228 -8476.4512 -8476.4512 332.55177 332.55177 23907.126 23907.126 -2762.9791 -2762.9791 64000 -8392.5786 -8392.5786 -8478.9698 -8478.9698 334.34286 334.34286 23883.252 23883.252 -1174.7248 -1174.7248 Loop time of 14.0808 on 1 procs for 1000 steps with 2000 atoms Performance: 6.136 ns/day, 3.911 hours/ns, 71.019 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.805 | 13.805 | 13.805 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058156 | 0.058156 | 0.058156 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20317 | 0.20317 | 0.20317 | 0.0 | 1.44 Other | | 0.01419 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333584 ave 333584 max 333584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333584 Ave neighs/atom = 166.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.731828358259, Press = -0.736989163832449 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8392.5786 -8392.5786 -8478.9698 -8478.9698 334.34286 334.34286 23883.252 23883.252 -1174.7248 -1174.7248 65000 -8386.9629 -8386.9629 -8476.9017 -8476.9017 348.07257 348.07257 23871.774 23871.774 273.69595 273.69595 Loop time of 14.9771 on 1 procs for 1000 steps with 2000 atoms Performance: 5.769 ns/day, 4.160 hours/ns, 66.768 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.666 | 14.666 | 14.666 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08049 | 0.08049 | 0.08049 | 0.0 | 0.54 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19543 | 0.19543 | 0.19543 | 0.0 | 1.30 Other | | 0.03532 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333934 ave 333934 max 333934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333934 Ave neighs/atom = 166.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.756706893383, Press = -0.352838541804182 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8386.9629 -8386.9629 -8476.9017 -8476.9017 348.07257 348.07257 23871.774 23871.774 273.69595 273.69595 66000 -8391.9311 -8391.9311 -8476.18 -8476.18 326.05191 326.05191 23850.881 23850.881 1767.0078 1767.0078 Loop time of 14.3777 on 1 procs for 1000 steps with 2000 atoms Performance: 6.009 ns/day, 3.994 hours/ns, 69.552 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.047 | 14.047 | 14.047 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062148 | 0.062148 | 0.062148 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23463 | 0.23463 | 0.23463 | 0.0 | 1.63 Other | | 0.03351 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333926 ave 333926 max 333926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333926 Ave neighs/atom = 166.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.802181803578, Press = -0.0765373522804234 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8391.9311 -8391.9311 -8476.18 -8476.18 326.05191 326.05191 23850.881 23850.881 1767.0078 1767.0078 67000 -8389.2786 -8389.2786 -8474.8852 -8474.8852 331.30637 331.30637 23861.424 23861.424 1913.6211 1913.6211 Loop time of 13.7238 on 1 procs for 1000 steps with 2000 atoms Performance: 6.296 ns/day, 3.812 hours/ns, 72.866 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.478 | 13.478 | 13.478 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062876 | 0.062876 | 0.062876 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16822 | 0.16822 | 0.16822 | 0.0 | 1.23 Other | | 0.01421 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333822 ave 333822 max 333822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333822 Ave neighs/atom = 166.911 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.809513281408, Press = 0.248867734464583 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8389.2786 -8389.2786 -8474.8852 -8474.8852 331.30637 331.30637 23861.424 23861.424 1913.6211 1913.6211 68000 -8390.6101 -8390.6101 -8476.8625 -8476.8625 333.80583 333.80583 23853.841 23853.841 1716.8422 1716.8422 Loop time of 13.6606 on 1 procs for 1000 steps with 2000 atoms Performance: 6.325 ns/day, 3.795 hours/ns, 73.203 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.315 | 13.315 | 13.315 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10662 | 0.10662 | 0.10662 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18522 | 0.18522 | 0.18522 | 0.0 | 1.36 Other | | 0.05377 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334022 ave 334022 max 334022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334022 Ave neighs/atom = 167.011 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.757744648483, Press = 0.378118540544865 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8390.6101 -8390.6101 -8476.8625 -8476.8625 333.80583 333.80583 23853.841 23853.841 1716.8422 1716.8422 69000 -8389.8988 -8389.8988 -8476.3449 -8476.3449 334.55532 334.55532 23862.037 23862.037 1564.1677 1564.1677 Loop time of 13.4868 on 1 procs for 1000 steps with 2000 atoms Performance: 6.406 ns/day, 3.746 hours/ns, 74.147 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.016 | 13.016 | 13.016 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11333 | 0.11333 | 0.11333 | 0.0 | 0.84 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.32248 | 0.32248 | 0.32248 | 0.0 | 2.39 Other | | 0.03482 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334024 ave 334024 max 334024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334024 Ave neighs/atom = 167.012 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.773790359237, Press = 1.5881438264471 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8389.8988 -8389.8988 -8476.3449 -8476.3449 334.55532 334.55532 23862.037 23862.037 1564.1677 1564.1677 70000 -8392.0294 -8392.0294 -8476.6996 -8476.6996 327.68244 327.68244 23887.352 23887.352 -774.95147 -774.95147 Loop time of 13.5274 on 1 procs for 1000 steps with 2000 atoms Performance: 6.387 ns/day, 3.758 hours/ns, 73.924 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.2 | 13.2 | 13.2 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13448 | 0.13448 | 0.13448 | 0.0 | 0.99 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15884 | 0.15884 | 0.15884 | 0.0 | 1.17 Other | | 0.03436 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334036 ave 334036 max 334036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334036 Ave neighs/atom = 167.018 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.737269657612, Press = 0.959357948978441 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8392.0294 -8392.0294 -8476.6996 -8476.6996 327.68244 327.68244 23887.352 23887.352 -774.95147 -774.95147 71000 -8390.9668 -8390.9668 -8476.1034 -8476.1034 329.48755 329.48755 23870.229 23870.229 1040.4242 1040.4242 Loop time of 13.574 on 1 procs for 1000 steps with 2000 atoms Performance: 6.365 ns/day, 3.771 hours/ns, 73.671 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.26 | 13.26 | 13.26 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038957 | 0.038957 | 0.038957 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21254 | 0.21254 | 0.21254 | 0.0 | 1.57 Other | | 0.06282 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334054 ave 334054 max 334054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334054 Ave neighs/atom = 167.027 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.724736977272, Press = 0.890597242858917 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8390.9668 -8390.9668 -8476.1034 -8476.1034 329.48755 329.48755 23870.229 23870.229 1040.4242 1040.4242 72000 -8387.2347 -8387.2347 -8474.501 -8474.501 337.72949 337.72949 23878.601 23878.601 280.3739 280.3739 Loop time of 13.5331 on 1 procs for 1000 steps with 2000 atoms Performance: 6.384 ns/day, 3.759 hours/ns, 73.893 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.362 | 13.362 | 13.362 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049638 | 0.049638 | 0.049638 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1073 | 0.1073 | 0.1073 | 0.0 | 0.79 Other | | 0.01428 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333934 ave 333934 max 333934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333934 Ave neighs/atom = 166.967 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.70812287185, Press = 0.510251332558681 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8387.2347 -8387.2347 -8474.501 -8474.501 337.72949 337.72949 23878.601 23878.601 280.3739 280.3739 73000 -8391.3886 -8391.3886 -8475.0355 -8475.0355 323.72241 323.72241 23877.596 23877.596 -11.956759 -11.956759 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 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.357 | 13.357 | 13.357 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058823 | 0.058823 | 0.058823 | 0.0 | 0.43 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.14093 | 0.14093 | 0.14093 | 0.0 | 1.04 Other | | 0.05671 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333790 ave 333790 max 333790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333790 Ave neighs/atom = 166.895 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.717095276782, Press = 0.38518730814167 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8391.3886 -8391.3886 -8475.0355 -8475.0355 323.72241 323.72241 23877.596 23877.596 -11.956759 -11.956759 74000 -8386.2623 -8386.2623 -8474.4804 -8474.4804 341.4131 341.4131 23916.759 23916.759 -2500.6758 -2500.6758 Loop time of 13.3804 on 1 procs for 1000 steps with 2000 atoms Performance: 6.457 ns/day, 3.717 hours/ns, 74.736 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 | 13.147 | 13.147 | 13.147 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058904 | 0.058904 | 0.058904 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15984 | 0.15984 | 0.15984 | 0.0 | 1.19 Other | | 0.01429 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333690 ave 333690 max 333690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333690 Ave neighs/atom = 166.845 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.739850575022, Press = 0.0143640953799117 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8386.2623 -8386.2623 -8474.4804 -8474.4804 341.4131 341.4131 23916.759 23916.759 -2500.6758 -2500.6758 75000 -8390.516 -8390.516 -8476.8279 -8476.8279 334.03626 334.03626 23898.065 23898.065 -1735.1518 -1735.1518 Loop time of 12.9569 on 1 procs for 1000 steps with 2000 atoms Performance: 6.668 ns/day, 3.599 hours/ns, 77.179 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.731 | 12.731 | 12.731 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077739 | 0.077739 | 0.077739 | 0.0 | 0.60 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.13322 | 0.13322 | 0.13322 | 0.0 | 1.03 Other | | 0.01446 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333586 ave 333586 max 333586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333586 Ave neighs/atom = 166.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.792410339733, Press = -0.428960343469148 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8390.516 -8390.516 -8476.8279 -8476.8279 334.03626 334.03626 23898.065 23898.065 -1735.1518 -1735.1518 76000 -8385.7921 -8385.7921 -8474.3423 -8474.3423 342.6982 342.6982 23900.211 23900.211 -974.04362 -974.04362 Loop time of 11.5914 on 1 procs for 1000 steps with 2000 atoms Performance: 7.454 ns/day, 3.220 hours/ns, 86.270 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.348 | 11.348 | 11.348 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038618 | 0.038618 | 0.038618 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18981 | 0.18981 | 0.18981 | 0.0 | 1.64 Other | | 0.01488 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333796 ave 333796 max 333796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333796 Ave neighs/atom = 166.898 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.804439113326, Press = -0.280863911884295 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8385.7921 -8385.7921 -8474.3423 -8474.3423 342.6982 342.6982 23900.211 23900.211 -974.04362 -974.04362 77000 -8389.583 -8389.583 -8476.3759 -8476.3759 335.89735 335.89735 23869.31 23869.31 947.18907 947.18907 Loop time of 11.968 on 1 procs for 1000 steps with 2000 atoms Performance: 7.219 ns/day, 3.324 hours/ns, 83.556 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.723 | 11.723 | 11.723 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057668 | 0.057668 | 0.057668 | 0.0 | 0.48 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17369 | 0.17369 | 0.17369 | 0.0 | 1.45 Other | | 0.01395 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333774 ave 333774 max 333774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333774 Ave neighs/atom = 166.887 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.821573596596, Press = 0.142952550562584 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8389.583 -8389.583 -8476.3759 -8476.3759 335.89735 335.89735 23869.31 23869.31 947.18907 947.18907 78000 -8392.1174 -8392.1174 -8477.432 -8477.432 330.17632 330.17632 23849.189 23849.189 2216.9499 2216.9499 Loop time of 11.7252 on 1 procs for 1000 steps with 2000 atoms Performance: 7.369 ns/day, 3.257 hours/ns, 85.286 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 | 11.459 | 11.459 | 11.459 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038376 | 0.038376 | 0.038376 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19335 | 0.19335 | 0.19335 | 0.0 | 1.65 Other | | 0.03414 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333898 ave 333898 max 333898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333898 Ave neighs/atom = 166.949 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.839093431451, Press = 0.533658389194545 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8392.1174 -8392.1174 -8477.432 -8477.432 330.17632 330.17632 23849.189 23849.189 2216.9499 2216.9499 79000 -8388.3095 -8388.3095 -8473.327 -8473.327 329.02658 329.02658 23842.255 23842.255 3675.6056 3675.6056 Loop time of 11.6611 on 1 procs for 1000 steps with 2000 atoms Performance: 7.409 ns/day, 3.239 hours/ns, 85.755 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.412 | 11.412 | 11.412 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05955 | 0.05955 | 0.05955 | 0.0 | 0.51 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17552 | 0.17552 | 0.17552 | 0.0 | 1.51 Other | | 0.01435 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334244 ave 334244 max 334244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334244 Ave neighs/atom = 167.122 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.853770702171, Press = 1.40273208599781 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8388.3095 -8388.3095 -8473.327 -8473.327 329.02658 329.02658 23842.255 23842.255 3675.6056 3675.6056 80000 -8387.4821 -8387.4821 -8475.3431 -8475.3431 340.03137 340.03137 23879.783 23879.783 121.24096 121.24096 Loop time of 12.1221 on 1 procs for 1000 steps with 2000 atoms Performance: 7.127 ns/day, 3.367 hours/ns, 82.494 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.905 | 11.905 | 11.905 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05846 | 0.05846 | 0.05846 | 0.0 | 0.48 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14462 | 0.14462 | 0.14462 | 0.0 | 1.19 Other | | 0.01447 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333860 ave 333860 max 333860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333860 Ave neighs/atom = 166.93 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.867867476304, Press = 1.10727744360212 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8387.4821 -8387.4821 -8475.3431 -8475.3431 340.03137 340.03137 23879.783 23879.783 121.24096 121.24096 81000 -8386.751 -8386.751 -8473.2169 -8473.2169 334.632 334.632 23894.445 23894.445 -809.87125 -809.87125 Loop time of 10.3276 on 1 procs for 1000 steps with 2000 atoms Performance: 8.366 ns/day, 2.869 hours/ns, 96.828 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.102 | 10.102 | 10.102 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058315 | 0.058315 | 0.058315 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11346 | 0.11346 | 0.11346 | 0.0 | 1.10 Other | | 0.05416 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333918 ave 333918 max 333918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333918 Ave neighs/atom = 166.959 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.913705507463, Press = 0.587865854137125 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8386.751 -8386.751 -8473.2169 -8473.2169 334.632 334.632 23894.445 23894.445 -809.87125 -809.87125 82000 -8388.1172 -8388.1172 -8475.3827 -8475.3827 337.72659 337.72659 23908.073 23908.073 -2159.0744 -2159.0744 Loop time of 11.7507 on 1 procs for 1000 steps with 2000 atoms Performance: 7.353 ns/day, 3.264 hours/ns, 85.101 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.444 | 11.444 | 11.444 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058465 | 0.058465 | 0.058465 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23332 | 0.23332 | 0.23332 | 0.0 | 1.99 Other | | 0.01444 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333640 ave 333640 max 333640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333640 Ave neighs/atom = 166.82 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.932818930818, Press = 0.0751973195389895 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8388.1172 -8388.1172 -8475.3827 -8475.3827 337.72659 337.72659 23908.073 23908.073 -2159.0744 -2159.0744 83000 -8390.9569 -8390.9569 -8475.016 -8475.016 325.31741 325.31741 23909.545 23909.545 -2468.6592 -2468.6592 Loop time of 10.9053 on 1 procs for 1000 steps with 2000 atoms Performance: 7.923 ns/day, 3.029 hours/ns, 91.698 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.618 | 10.618 | 10.618 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058241 | 0.058241 | 0.058241 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21408 | 0.21408 | 0.21408 | 0.0 | 1.96 Other | | 0.01456 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333740 ave 333740 max 333740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333740 Ave neighs/atom = 166.87 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.94285817768, Press = 0.401630384797968 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8390.9569 -8390.9569 -8475.016 -8475.016 325.31741 325.31741 23909.545 23909.545 -2468.6592 -2468.6592 84000 -8386.0176 -8386.0176 -8472.8958 -8472.8958 336.22782 336.22782 23930.7 23930.7 -3913.9019 -3913.9019 Loop time of 10.1026 on 1 procs for 1000 steps with 2000 atoms Performance: 8.552 ns/day, 2.806 hours/ns, 98.984 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8755 | 9.8755 | 9.8755 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05774 | 0.05774 | 0.05774 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13491 | 0.13491 | 0.13491 | 0.0 | 1.34 Other | | 0.03445 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333632 ave 333632 max 333632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333632 Ave neighs/atom = 166.816 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.961105102528, Press = 0.40864816630045 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8386.0176 -8386.0176 -8472.8958 -8472.8958 336.22782 336.22782 23930.7 23930.7 -3913.9019 -3913.9019 85000 -8390.8992 -8390.8992 -8476.0034 -8476.0034 329.36205 329.36205 23910.68 23910.68 -2852.8143 -2852.8143 Loop time of 11.8553 on 1 procs for 1000 steps with 2000 atoms Performance: 7.288 ns/day, 3.293 hours/ns, 84.350 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058126 | 0.058126 | 0.058126 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19422 | 0.19422 | 0.19422 | 0.0 | 1.64 Other | | 0.07422 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333474 ave 333474 max 333474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333474 Ave neighs/atom = 166.737 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.986488775603, Press = -0.549529270859396 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8390.8992 -8390.8992 -8476.0034 -8476.0034 329.36205 329.36205 23910.68 23910.68 -2852.8143 -2852.8143 86000 -8389.7098 -8389.7098 -8475.2439 -8475.2439 331.02568 331.02568 23871.359 23871.359 372.62109 372.62109 Loop time of 10.775 on 1 procs for 1000 steps with 2000 atoms Performance: 8.019 ns/day, 2.993 hours/ns, 92.807 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.583 | 10.583 | 10.583 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059766 | 0.059766 | 0.059766 | 0.0 | 0.55 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11778 | 0.11778 | 0.11778 | 0.0 | 1.09 Other | | 0.01448 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333800 ave 333800 max 333800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333800 Ave neighs/atom = 166.9 Neighbor list builds = 0 Dangerous builds = 0 23877.2032083993 LAMMPS calculation completed