LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.45246 3.45246 3.45246 Created orthogonal box = (0 0 0) to (34.5246 34.5246 34.5246) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.00049305 secs Initial system volume: 41151.6780380483 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 = 7.95414 ghost atom cutoff = 7.95414 binsize = 3.97707, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.95414 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17853.808 -17853.808 -18005.341 -18005.341 293.15 293.15 41151.678 41151.678 3933.0639 3933.0639 1000 -17680.582 -17680.582 -17834.167 -17834.167 297.11897 297.11897 41576.188 41576.188 786.69194 786.69194 Loop time of 53.6249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.611 ns/day, 14.896 hours/ns, 18.648 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 | 52.62 | 52.62 | 52.62 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21438 | 0.21438 | 0.21438 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.72865 | 0.72865 | 0.72865 | 0.0 | 1.36 Other | | 0.06163 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17680.582 -17680.582 -17834.167 -17834.167 297.11897 297.11897 41576.188 41576.188 786.69194 786.69194 2000 -17698.103 -17698.103 -17846.815 -17846.815 287.69498 287.69498 41569.214 41569.214 -1617.9517 -1617.9517 Loop time of 53.8047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.946 hours/ns, 18.586 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 | 53.072 | 53.072 | 53.072 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15571 | 0.15571 | 0.15571 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.47596 | 0.47596 | 0.47596 | 0.0 | 0.88 Other | | 0.1014 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801952 ave 801952 max 801952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801952 Ave neighs/atom = 200.488 Neighbor list builds 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17654.596 -17654.596 -17822.862 -17822.862 325.52248 325.52248 41580.158 41580.158 2840.6171 2840.6171 3000 -17642.371 -17642.371 -17819.127 -17819.127 341.94702 341.94702 41641.496 41641.496 -786.72294 -786.72294 Loop time of 54.2961 on 1 procs for 1000 steps with 4000 atoms Performance: 1.591 ns/day, 15.082 hours/ns, 18.418 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 | 53.63 | 53.63 | 53.63 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.49033 | 0.49033 | 0.49033 | 0.0 | 0.90 Other | | 0.06145 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801914 ave 801914 max 801914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801914 Ave neighs/atom = 200.478 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17642.371 -17642.371 -17819.127 -17819.127 341.94702 341.94702 41641.496 41641.496 -786.72294 -786.72294 4000 -17652.206 -17652.206 -17822.924 -17822.924 330.26659 330.26659 41609.395 41609.395 676.84938 676.84938 Loop time of 53.9729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.992 hours/ns, 18.528 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.223 | 53.223 | 53.223 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18389 | 0.18389 | 0.18389 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49591 | 0.49591 | 0.49591 | 0.0 | 0.92 Other | | 0.06981 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801702 ave 801702 max 801702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801702 Ave neighs/atom = 200.425 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) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17652.206 -17652.206 -17822.924 -17822.924 330.26659 330.26659 41609.395 41609.395 676.84938 676.84938 5000 -17644.136 -17644.136 -17820.066 -17820.066 340.34944 340.34944 41623.785 41623.785 70.086627 70.086627 Loop time of 54.8047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.224 hours/ns, 18.247 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads M task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.272 | 53.272 | 53.272 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17056 | 0.17056 | 0.17056 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.61196 | 0.61196 | 0.61196 | 0.0 | 1.13 Other | | 0.02135 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801756 ave 801756 max 801756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801756 Ave neighs/atom = 200.439 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 297.506446425626, Press = 318.858291218839 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17690.296 -17690.296 -17841.838 -17841.838 293.16958 293.16958 41561.364 41561.364 194.79963 194.79963 6000 -17693.539 -17693.539 -17846.669 -17846.669 296.24045 296.24045 41569.059 41569.059 -1609.3502 -1609.3502 Loop time of 54.9443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.262 hours/ns, 18.200 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.036 | 54.036 | 54.036 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21422 | 0.21422 | 0.21422 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.59213 | 0.59213 | 0.59213 | 0.0 | 1.08 Other | | 0.1017 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801866 ave 801866 max 801866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801866 Ave neighs/atom = 200.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 292.936534349858, Press = -11.691799377581 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17693.539 -17693.539 -17846.669 -17846.669 296.24045 296.24045 41569.059 41569.059 -1609.3502 -1609.3502 7000 -17691.172 -17691.172 -17844.222 -17844.222 296.08656 296.08656 41558.382 41558.382 -9.660146 -9.660146 Loop time of 54.3515 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.098 hours/ns, 18.399 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 | 53.528 | 53.528 | 53.528 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.63773 | 0.63773 | 0.63773 | 0.0 | 1.17 Other | | 0.06159 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801584 ave 801584 max 801584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801584 Ave neighs/atom = 200.396 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.349912564552, Press = 22.6750890142969 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17691.172 -17691.172 -17844.222 -17844.222 296.08656 296.08656 41558.382 41558.382 -9.660146 -9.660146 8000 -17688.122 -17688.122 -17839.395 -17839.395 292.64726 292.64726 41554.468 41554.468 1161.8354 1161.8354 Loop time of 54.7885 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.219 hours/ns, 18.252 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.838 | 53.838 | 53.838 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31399 | 0.31399 | 0.31399 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.56506 | 0.56506 | 0.56506 | 0.0 | 1.03 Other | | 0.07149 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801822 ave 801822 max 801822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801822 Ave neighs/atom = 200.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.156665205776, Press = 0.598080607288324 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17688.122 -17688.122 -17839.395 -17839.395 292.64726 292.64726 41554.468 41554.468 1161.8354 1161.8354 9000 -17692.682 -17692.682 -17840.556 -17840.556 286.07195 286.07195 41547.376 41547.376 1255.3273 1255.3273 Loop time of 53.9565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.601 ns/day, 14.988 hours/ns, 18.533 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 | 53.19 | 53.19 | 53.19 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15396 | 0.15396 | 0.15396 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49065 | 0.49065 | 0.49065 | 0.0 | 0.91 Other | | 0.1215 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801948 ave 801948 max 801948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801948 Ave neighs/atom = 200.487 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.558482970045, Press = 7.25429566853115 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17692.682 -17692.682 -17840.556 -17840.556 286.07195 286.07195 41547.376 41547.376 1255.3273 1255.3273 10000 -17689.037 -17689.037 -17843.105 -17843.105 298.05605 298.05605 41549.837 41549.837 1037.9074 1037.9074 Loop time of 54.6041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.582 ns/day, 15.168 hours/ns, 18.314 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.781 | 53.781 | 53.781 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.21 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.58694 | 0.58694 | 0.58694 | 0.0 | 1.07 Other | | 0.122 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801792 ave 801792 max 801792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801792 Ave neighs/atom = 200.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.547492488349, Press = -6.80650237056811 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17689.037 -17689.037 -17843.105 -17843.105 298.05605 298.05605 41549.837 41549.837 1037.9074 1037.9074 11000 -17689.816 -17689.816 -17842.609 -17842.609 295.58804 295.58804 41586.919 41586.919 -2475.6621 -2475.6621 Loop time of 53.2681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.622 ns/day, 14.797 hours/ns, 18.773 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.336 | 52.336 | 52.336 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21418 | 0.21418 | 0.21418 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.69645 | 0.69645 | 0.69645 | 0.0 | 1.31 Other | | 0.02141 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801792 ave 801792 max 801792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801792 Ave neighs/atom = 200.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.826574156798, Press = 0.949722853502397 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17689.816 -17689.816 -17842.609 -17842.609 295.58804 295.58804 41586.919 41586.919 -2475.6621 -2475.6621 12000 -17692.448 -17692.448 -17843.695 -17843.695 292.59663 292.59663 41544.811 41544.811 1051.8945 1051.8945 Loop time of 52.8453 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.679 hours/ns, 18.923 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.258 | 52.258 | 52.258 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11386 | 0.11386 | 0.11386 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41522 | 0.41522 | 0.41522 | 0.0 | 0.79 Other | | 0.05868 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801548 ave 801548 max 801548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801548 Ave neighs/atom = 200.387 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.828457314644, Press = -9.46978296240522 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17692.448 -17692.448 -17843.695 -17843.695 292.59663 292.59663 41544.811 41544.811 1051.8945 1051.8945 13000 -17689.667 -17689.667 -17842.306 -17842.306 295.29074 295.29074 41555.411 41555.411 647.73667 647.73667 Loop time of 52.6346 on 1 procs for 1000 steps with 4000 atoms Performance: 1.642 ns/day, 14.621 hours/ns, 18.999 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.922 | 51.922 | 51.922 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14397 | 0.14397 | 0.14397 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4966 | 0.4966 | 0.4966 | 0.0 | 0.94 Other | | 0.07193 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801862 ave 801862 max 801862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801862 Ave neighs/atom = 200.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.985519155165, Press = -5.03912501622783 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17689.667 -17689.667 -17842.306 -17842.306 295.29074 295.29074 41555.411 41555.411 647.73667 647.73667 14000 -17692.152 -17692.152 -17843.343 -17843.343 292.48942 292.48942 41515.112 41515.112 3766.2872 3766.2872 Loop time of 54.2872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.592 ns/day, 15.080 hours/ns, 18.421 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 | 53.464 | 53.464 | 53.464 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15404 | 0.15404 | 0.15404 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.62748 | 0.62748 | 0.62748 | 0.0 | 1.16 Other | | 0.04157 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801818 ave 801818 max 801818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801818 Ave neighs/atom = 200.454 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.982171138806, Press = 0.609956533994381 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17692.152 -17692.152 -17843.343 -17843.343 292.48942 292.48942 41515.112 41515.112 3766.2872 3766.2872 15000 -17689.594 -17689.594 -17839.984 -17839.984 290.9399 290.9399 41592.001 41592.001 -2218.5801 -2218.5801 Loop time of 53.2488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.623 ns/day, 14.791 hours/ns, 18.780 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.435 | 52.435 | 52.435 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22397 | 0.22397 | 0.22397 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.56863 | 0.56863 | 0.56863 | 0.0 | 1.07 Other | | 0.02164 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802084 ave 802084 max 802084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802084 Ave neighs/atom = 200.521 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 294.047304899566, Press = -2.71402192672672 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17689.594 -17689.594 -17839.984 -17839.984 290.9399 290.9399 41592.001 41592.001 -2218.5801 -2218.5801 16000 -17697.468 -17697.468 -17847.567 -17847.567 290.37577 290.37577 41563.143 41563.143 -1240.2905 -1240.2905 Loop time of 51.3154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.684 ns/day, 14.254 hours/ns, 19.487 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.58 | 50.58 | 50.58 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15378 | 0.15378 | 0.15378 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.56037 | 0.56037 | 0.56037 | 0.0 | 1.09 Other | | 0.02158 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801506 ave 801506 max 801506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801506 Ave neighs/atom = 200.376 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.834628588139, Press = -1.76646923205394 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17697.468 -17697.468 -17847.567 -17847.567 290.37577 290.37577 41563.143 41563.143 -1240.2905 -1240.2905 17000 -17693.452 -17693.452 -17844.614 -17844.614 292.43231 292.43231 41536.34 41536.34 1587.3652 1587.3652 Loop time of 50.6209 on 1 procs for 1000 steps with 4000 atoms Performance: 1.707 ns/day, 14.061 hours/ns, 19.755 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 | 49.819 | 49.819 | 49.819 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09409 | 0.09409 | 0.09409 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.64603 | 0.64603 | 0.64603 | 0.0 | 1.28 Other | | 0.06162 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801908 ave 801908 max 801908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801908 Ave neighs/atom = 200.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.742614471817, Press = -3.07403040747174 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17693.452 -17693.452 -17844.614 -17844.614 292.43231 292.43231 41536.34 41536.34 1587.3652 1587.3652 18000 -17693.364 -17693.364 -17844.495 -17844.495 292.37314 292.37314 41538.806 41538.806 1338.5262 1338.5262 Loop time of 50.4071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.002 hours/ns, 19.838 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 | 49.586 | 49.586 | 49.586 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21408 | 0.21408 | 0.21408 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54532 | 0.54532 | 0.54532 | 0.0 | 1.08 Other | | 0.06182 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801952 ave 801952 max 801952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801952 Ave neighs/atom = 200.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.617623404957, Press = -2.60018949092971 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17693.364 -17693.364 -17844.495 -17844.495 292.37314 292.37314 41538.806 41538.806 1338.5262 1338.5262 19000 -17695.876 -17695.876 -17845.063 -17845.063 288.61241 288.61241 41562.133 41562.133 -562.36845 -562.36845 Loop time of 50.4833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.023 hours/ns, 19.809 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 | 49.782 | 49.782 | 49.782 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21396 | 0.21396 | 0.21396 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4255 | 0.4255 | 0.4255 | 0.0 | 0.84 Other | | 0.06147 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801964 ave 801964 max 801964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801964 Ave neighs/atom = 200.491 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.628305606715, Press = -1.84115574802465 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17695.876 -17695.876 -17845.063 -17845.063 288.61241 288.61241 41562.133 41562.133 -562.36845 -562.36845 20000 -17687.806 -17687.806 -17841.499 -17841.499 297.32996 297.32996 41563.224 41563.224 228.19999 228.19999 Loop time of 50.1868 on 1 procs for 1000 steps with 4000 atoms Performance: 1.722 ns/day, 13.941 hours/ns, 19.926 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 | 49.445 | 49.445 | 49.445 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21379 | 0.21379 | 0.21379 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50686 | 0.50686 | 0.50686 | 0.0 | 1.01 Other | | 0.02126 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801688 ave 801688 max 801688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801688 Ave neighs/atom = 200.422 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.621744219899, Press = -2.52600332629709 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17687.806 -17687.806 -17841.499 -17841.499 297.32996 297.32996 41563.224 41563.224 228.19999 228.19999 21000 -17693.039 -17693.039 -17841.574 -17841.574 287.35044 287.35044 41550.315 41550.315 1101.9644 1101.9644 Loop time of 47.2695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.828 ns/day, 13.130 hours/ns, 21.155 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 | 46.606 | 46.606 | 46.606 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13475 | 0.13475 | 0.13475 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50687 | 0.50687 | 0.50687 | 0.0 | 1.07 Other | | 0.02168 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801640 ave 801640 max 801640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801640 Ave neighs/atom = 200.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.667836454394, Press = 3.1820093181758 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17693.039 -17693.039 -17841.574 -17841.574 287.35044 287.35044 41550.315 41550.315 1101.9644 1101.9644 22000 -17690.578 -17690.578 -17841.317 -17841.317 291.61493 291.61493 41580.603 41580.603 -1320.2017 -1320.2017 Loop time of 47.4596 on 1 procs for 1000 steps with 4000 atoms Performance: 1.820 n, 13.421 hours/ns, 20.696 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.636 | 47.636 | 47.636 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17439 | 0.17439 | 0.17439 | 0.0 | 0.36 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44587 | 0.44587 | 0.44587 | 0.0 | 0.92 Other | | 0.06149 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801576 ave 801576 max 801576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801576 Ave neighs/atom = 200.394 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.886758700728, Press = 0.942446402028378 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17649.205 -17649.205 -17819.714 -17819.714 329.85986 329.85986 41603.858 41603.858 2134.4658 2134.4658 23000 -17646.17 -17646.17 -17821.875 -17821.875 339.91408 339.91408 41632.831 41632.831 -496.86448 -496.86448 Loop time of 48.2377 on 1 procs for 1000 steps with 4000 atoms Performance: 1.791 ns/day, 13.399 hours/ns, 20.731 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.544 | 47.544 | 47.544 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13706 | 0.13706 | 0.13706 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49516 | 0.49516 | 0.49516 | 0.0 | 1.03 Other | | 0.06126 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801902 ave 801902 max 801902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801902 Ave neighs/atom = 200.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.8703007724, Press = -2.65458468277319 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17646.17 -17646.17 -17821.875 -17821.875 339.91408 339.91408 41632.831 41632.831 -496.86448 -496.86448 24000 -17649.617 -17649.617 -17820.797 -17820.797 331.15841 331.15841 41606.521 41606.521 1680.8206 1680.8206 Loop time of 47.8141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.282 hours/ns, 20.914 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.212 | 47.212 | 47.212 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1142 | 0.1142 | 0.1142 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.42659 | 0.42659 | 0.42659 | 0.0 | 0.89 Other | | 0.06176 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 95 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801866 ave 801866 max 801866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801866 Ave neighs/atom = 200.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.612815979204, Press = -4.12785234609783 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17694.663 -17694.663 -17846.426 -17846.426 293.59709 293.59709 41593.683 41593.683 -3514.2352 -3514.2352 25000 -17693.895 -17693.895 -17846.323 -17846.323 294.88281 294.88281 41550.198 41550.198 95.977277 95.977277 Loop time of 46.5882 on 1 procs for 1000 steps with 4000 atoms Performance: 1.855 ns/day, 12.941 hours/ns, 21.465 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.908 | 45.908 | 45.908 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48611 | 0.48611 | 0.48611 | 0.0 | 1.04 Other | | 0.06145 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801478 ave 801478 max 801478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801478 Ave neighs/atom = 200.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.587402073003, Press = -0.913689423611856 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17693.895 -17693.895 -17846.323 -17846.323 294.88281 294.88281 41550.198 41550.198 95.977277 95.977277 26000 -17691.64 -17691.64 -17842.728 -17842.728 292.2897 292.2897 41577.298 41577.298 -1406.4036 -1406.4036 Loop time of 45.2501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.909 ns/day, 12.569 hours/ns, 22.099 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.584 | 44.584 | 44.584 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.23 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.51955 | 0.51955 | 0.51955 | 0.0 | 1.15 Other | | 0.04163 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801810 ave 801810 max 801810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801810 Ave neighs/atom = 200.452 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.494257569777, Press = -0.962778174240005 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17691.64 -17691.64 -17842.728 -17842.728 292.2897 292.2897 41577.298 41577.298 -1406.4036 -1406.4036 27000 -17695.262 -17695.262 -17846.404 -17846.404 292.39336 292.39336 41552.337 41552.337 120.36819 120.36819 Loop time of 44.665 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.407 hours/ns, 22.389 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.997 | 43.997 | 43.997 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13025 | 0.13025 | 0.13025 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47593 | 0.47593 | 0.47593 | 0.0 | 1.07 Other | | 0.06141 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801710 ave 801710 max 801710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801710 Ave neighs/atom = 200.428 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.442306938955, Press = -2.6258395115779 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17695.262 -17695.262 -17846.404 -17846.404 292.39336 292.39336 41552.337 41552.337 120.36819 120.36819 28000 -17686.101 -17686.101 -17837.634 -17837.634 293.15091 293.15091 41568.176 41568.176 350.80209 350.80209 Loop time of 46.8703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.843 ns/day, 13.020 hours/ns, 21.335 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 | 46.261 | 46.261 | 46.261 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15327 | 0.15327 | 0.15327 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43496 | 0.43496 | 0.43496 | 0.0 | 0.93 Other | | 0.02121 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801858 ave 801858 max 801858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801858 Ave neighs/atom = 200.464 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.469111149664, Press = 1.11275159993561 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17686.101 -17686.101 -17837.634 -17837.634 293.15091 293.15091 41568.176 41568.176 350.80209 350.80209 29000 -17692.909 -17692.909 -17841.281 -17841.281 287.03424 287.03424 41586.909 41586.909 -2307.1678 -2307.1678 Loop time of 45.9164 on 1 procs for 1000 steps with 4000 atoms Performance: 1.882 ns/day, 12.755 hours/ns, 21.779 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.224 | 45.224 | 45.224 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21092 | 0.21092 | 0.21092 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41981 | 0.41981 | 0.41981 | 0.0 | 0.91 Other | | 0.06147 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801778 ave 801778 max 801778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801778 Ave neighs/atom = 200.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.500048403412, Press = 0.887751728970885 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17692.909 -17692.909 -17841.281 -17841.281 287.03424 287.03424 41586.909 41586.909 -2307.1678 -2307.1678 30000 -17693.952 -17693.952 -17844.265 -17844.265 290.78992 290.78992 41575.342 41575.342 -1886.9618 -1886.9618 Loop time of 45.3793 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.605 hours/ns, 22.036 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.748 | 44.748 | 44.748 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43554 | 0.43554 | 0.43554 | 0.0 | 0.96 Other | | 0.06164 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801658 ave 801658 max 801658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801658 Ave neighs/atom = 200.415 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.50473306823, Press = -2.85502273572143 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17693.952 -17693.952 -17844.265 -17844.265 290.78992 290.78992 41575.342 41575.342 -1886.9618 -1886.9618 31000 -17692.074 -17692.074 -17844.457 -17844.457 294.79663 294.79663 41554.58 41554.58 156.58027 156.58027 Loop time of 45.3122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.069 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.499 | 44.499 | 44.499 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21548 | 0.21548 | 0.21548 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55557 | 0.55557 | 0.55557 | 0.0 | 1.23 Other | | 0.0417 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801602 ave 801602 max 801602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801602 Ave neighs/atom = 200.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.494369345256, Press = 0.932476026975331 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17692.074 -17692.074 -17844.457 -17844.457 294.79663 294.79663 41554.58 41554.58 156.58027 156.58027 32000 -17695.735 -17695.735 -17847.351 -17847.351 293.31094 293.31094 41578.642 41578.642 -2829.2353 -2829.2353 Loop time of 45.1249 on 1 procs for 1000 steps with 4000 atoms Performance: 1.915 ns/day, 12.535 hours/ns, 22.161 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.482 | 44.482 | 44.482 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073495 | 0.073495 | 0.073495 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50832 | 0.50832 | 0.50832 | 0.0 | 1.13 Other | | 0.06131 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801862 ave 801862 max 801862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801862 Ave neighs/atom = 200.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.479918232471, Press = 0.0771573331459006 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17695.735 -17695.735 -17847.351 -17847.351 293.31094 293.31094 41578.642 41578.642 -2829.2353 -2829.2353 33000 -17691.383 -17691.383 -17844.738 -17844.738 296.67548 296.67548 41595.417 41595.417 -3562.3569 -3562.3569 Loop time of 45.3878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.904 ns/day, 12.608 hours/ns, 22.032 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.767 | 44.767 | 44.767 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44558 | 0.44558 | 0.44558 | 0.0 | 0.98 Other | | 0.02144 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801552 ave 801552 max 801552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801552 Ave neighs/atom = 200.388 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.43869736103, Press = -1.51226720114402 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17691.383 -17691.383 -17844.738 -17844.738 296.67548 296.67548 41595.417 41595.417 -3562.3569 -3562.3569 34000 -17696.802 -17696.802 -17845.333 -17845.333 287.34392 287.34392 41521.651 41521.651 2624.1364 2624.1364 Loop time of 44.7099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.932 ns/day, 12.419 hours/ns, 22.366 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.015 | 44.015 | 44.015 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19416 | 0.19416 | 0.19416 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44618 | 0.44618 | 0.44618 | 0.0 | 1.00 Other | | 0.05419 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801470 ave 801470 max 801470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801470 Ave neighs/atom = 200.368 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374562079463, Press = -1.70043732376301 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17696.802 -17696.802 -17845.333 -17845.333 287.34392 287.34392 41521.651 41521.651 2624.1364 2624.1364 35000 -17691.248 -17691.248 -17840.245 -17840.245 288.24495 288.24495 41611.656 41611.656 -4098.3786 -4098.3786 Loop time of 43.3516 on 1 procs for 1000 steps with 4000 atoms Performance: 1.993 ns/day, 12.042 hours/ns, 23.067 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.642 | 42.642 | 42.642 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13671 | 0.13671 | 0.13671 | 0.0 | 0.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53146 | 0.53146 | 0.53146 | 0.0 | 1.23 Other | | 0.0418 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802010 ave 802010 max 802010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802010 Ave neighs/atom = 200.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.342396405822, Press = -0.352870860605113 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17691.248 -17691.248 -17840.245 -17840.245 288.24495 288.24495 41611.656 41611.656 -4098.3786 -4098.3786 36000 -17692.705 -17692.705 -17845.652 -17845.652 295.88709 295.88709 41549.476 41549.476 457.02656 457.02656 Loop time of 42.4297 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.786 hours/ns, 23.568 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.809 | 41.809 | 41.809 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093536 | 0.093536 | 0.093536 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4854 | 0.4854 | 0.4854 | 0.0 | 1.14 Other | | 0.04158 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801384 ave 801384 max 801384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801384 Ave neighs/atom = 200.346 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351796103656, Press = -2.46725025119027 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17692.705 -17692.705 -17845.652 -17845.652 295.88709 295.88709 41549.476 41549.476 457.02656 457.02656 37000 -17686.237 -17686.237 -17840.12 -17840.12 297.69738 297.69738 41556.797 41556.797 989.15642 989.15642 Loop time of 39.5717 on 1 procs for 1000 steps with 4000 atoms Performance: 2.183 ns/day, 10.992 hours/ns, 25.271 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.962 | 38.962 | 38.962 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094359 | 0.094359 | 0.094359 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45435 | 0.45435 | 0.45435 | 0.0 | 1.15 Other | | 0.06141 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801762 ave 801762 max 801762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801762 Ave neighs/atom = 200.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.368618326994, Press = -0.589205418041061 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17686.237 -17686.237 -17840.12 -17840.12 297.69738 297.69738 41556.797 41556.797 989.15642 989.15642 38000 -17692.279 -17692.279 -17844.922 -17844.922 295.29926 295.29926 41551.407 41551.407 317.91905 317.91905 Loop time of 40.9616 on 1 procs for 1000 steps with 4000 atoms Performance: 2.109 ns/day, 11.378 hours/ns, 24.413 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 | 40.292 | 40.292 | 40.292 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15323 | 0.15323 | 0.15323 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45476 | 0.45476 | 0.45476 | 0.0 | 1.11 Other | | 0.06143 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801902 ave 801902 max 801902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801902 Ave neighs/atom = 200.476 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432397336425, Press = -1.88443862640948 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17692.279 -17692.279 -17844.922 -17844.922 295.29926 295.29926 41551.407 41551.407 317.91905 317.91905 39000 -17692.874 -17692.874 -17843.625 -17843.625 291.63649 291.63649 41559.309 41559.309 -13.608916 -13.608916 Loop time of 39.8895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.166 ns/day, 11.080 hours/ns, 25.069 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.208 | 39.208 | 39.208 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13358 | 0.13358 | 0.13358 | 0.0 | 0.33 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.52567 | 0.52567 | 0.52567 | 0.0 | 1.32 Other | | 0.02261 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802024 ave 802024 max 802024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802024 Ave neighs/atom = 200.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.432482729014, Press = -0.405637426290047 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17692.874 -17692.874 -17843.625 -17843.625 291.63649 291.63649 41559.309 41559.309 -13.608916 -13.608916 40000 -17686.899 -17686.899 -17842.83 -17842.83 301.66047 301.66047 41565.09 41565.09 -46.64182 -46.64182 Loop time of 40.8034 on 1 procs for 1000 steps with 4000 atoms Performance: 2.117 ns/day, 11.334 hours/ns, 24.508 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 | 40.072 | 40.072 | 40.072 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17382 | 0.17382 | 0.17382 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50616 | 0.50616 | 0.50616 | 0.0 | 1.24 Other | | 0.0516 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801870 ave 801870 max 801870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801870 Ave neighs/atom = 200.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495214816375, Press = -1.15801794608386 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17686.899 -17686.899 -17842.83 -17842.83 301.66047 301.66047 41565.09 41565.09 -46.64182 -46.64182 41000 -17694.26 -17694.26 -17843.948 -17843.948 289.58213 289.58213 41533.121 41533.121 1890.5765 1890.5765 Loop time of 39.8268 on 1 procs for 1000 steps with 4000 atoms Performance: 2.169 ns/day, 11.063 hours/ns, 25.109 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.155 | 39.155 | 39.155 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17403 | 0.17403 | 0.17403 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4562 | 0.4562 | 0.4562 | 0.0 | 1.15 Other | | 0.04155 | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801348 ave 801348 max 801348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801348 Ave neighs/atom = 200.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.512709137615, Press = 0.191983768890515 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17644.123 -17644.123 -17817.168 -17817.168 334.76774 334.76774 41609.399 41609.399 2248.9306 2248.9306 42000 -17654.346 -17654.346 -17821.802 -17821.802 323.95566 323.95566 41593.596 41593.596 2542.8152 2542.8152 Loop time of 42.0007 on 1 procs for 1000 steps with 4000 atoms Performance: 2.057 ns/day, 11.667 hours/ns, 23.809 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 | 41.389 | 41.389 | 41.389 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4367 | 0.4367 | 0.4367 | 0.0 | 1.04 Other | | 0.06154 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801950 ave 801950 max 801950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801950 Ave neighs/atom = 200.488 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.503630891363, Press = -0.693147495422551 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17654.346 -17654.346 -17821.802 -17821.802 323.95566 323.95566 41593.596 41593.596 2542.8152 2542.8152 43000 -17647.217 -17647.217 -17818.913 -17818.913 332.15645 332.15645 41615.195 41615.195 1271.4714 1271.4714 Loop time of 47.7491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.264 hours/ns, 20.943 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.927 | 46.927 | 46.927 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23406 | 0.23406 | 0.23406 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54607 | 0.54607 | 0.54607 | 0.0 | 1.14 Other | | 0.04151 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801898 ave 801898 max 801898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801898 Ave neighs/atom = 200.475 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.457622230671, Press = 1.24704400329102 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal Press v_P_metal 43000 -17692.786 -17692.786 -17845.058 -17845.058 294.58027 294.58027 41506.717 41506.717 4125.9175 4125.9175 44000 -17688.808 -17688.808 -17841.995 -17841.995 296.34997 296.34997 41540.065 41540.065 1905.8629 1905.8629 Loop time of 47.2019 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.112 hours/ns, 21.186 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.5 | 46.5 | 46.5 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48707 | 0.48707 | 0.48707 | 0.0 | 1.03 Other | | 0.06148 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802104 ave 802104 max 802104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802104 Ave neighs/atom = 200.526 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507655374085, Press = 0.943833105280159 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17688.808 -17688.808 -17841.995 -17841.995 296.34997 296.34997 41540.065 41540.065 1905.8629 1905.8629 45000 -17692.797 -17692.797 -17844.599 -17844.599 293.67137 293.67137 41527.856 41527.856 2271.8123 2271.8123 Loop time of 46.3775 on 1 procs for 1000 steps with 4000 atoms Performance: 1.863 ns/day, 12.883 hours/ns, 21.562 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.651 | 45.651 | 45.651 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11187 | 0.11187 | 0.11187 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53288 | 0.53288 | 0.53288 | 0.0 | 1.15 Other | | 0.08142 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801824 ave 801824 max 801824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801824 Ave neighs/atom = 200.456 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.494511907952, Press = -0.231263726993107 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17692.797 -17692.797 -17844.599 -17844.599 293.67137 293.67137 41527.856 41527.856 2271.8123 2271.8123 46000 -17689.463 -17689.463 -17840.64 -17840.64 292.46046 292.46046 41575.59 41575.59 -960.85218 -960.85218 Loop time of 47.215 on 1 procs for 1000 steps with 4000 atoms Performance: 1.830 ns/day, 13.115 hours/ns, 21.180 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 | 46.59 | 46.59 | 46.59 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13381 | 0.13381 | 0.13381 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40908 | 0.40908 | 0.40908 | 0.0 | 0.87 Other | | 0.08156 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801786 ave 801786 max 801786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801786 Ave neighs/atom = 200.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.491116347351, Press = -0.423879727779389 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17689.463 -17689.463 -17840.64 -17840.64 292.46046 292.46046 41575.59 41575.59 -960.85218 -960.85218 47000 -17692.25 -17692.25 -17842.304 -17842.304 290.2911 290.2911 41581.545 41581.545 -1899.0418 -1899.0418 Loop time of 47.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.206 hours/ns, 21.035 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.892 | 46.892 | 46.892 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11345 | 0.11345 | 0.11345 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47335 | 0.47335 | 0.47335 | 0.0 | 1.00 Other | | 0.06163 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801814 ave 801814 max 801814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801814 Ave neighs/atom = 200.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.507896954679, Press = -0.428111332787004 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17692.25 -17692.25 -17842.304 -17842.304 290.2911 290.2911 41581.545 41581.545 -1899.0418 -1899.0418 48000 -17695.517 -17695.517 -17845.221 -17845.221 289.61311 289.61311 41524.519 41524.519 2368.8725 2368.8725 Loop time of 43.0527 on 1 procs for 1000 steps with 4000 atoms Performance: 2.007 ns/day, 11.959 hours/ns, 23.227 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.428 | 42.428 | 42.428 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12351 | 0.12351 | 0.12351 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47945 | 0.47945 | 0.47945 | 0.0 | 1.11 Other | | 0.02153 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801620 ave 801620 max 801620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801620 Ave neighs/atom = 200.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.460448881173, Press = -0.44872246162291 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17695.517 -17695.517 -17845.221 -17845.221 289.61311 289.61311 41524.519 41524.519 2368.8725 2368.8725 49000 -17689.007 -17689.007 -17840.815 -17840.815 293.68217 293.68217 41601.282 41601.282 -2902.479 -2902.479 Loop time of 42.5649 on 1 procs for 1000 steps with 4000 atoms Performance: 2.030 ns/day, 11.824 hours/ns, 23.494 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.843 | 41.843 | 41.843 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19355 | 0.19355 | 0.19355 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3865 | 0.3865 | 0.3865 | 0.0 | 0.91 Other | | 0.1419 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801978 ave 801978 max 801978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801978 Ave neighs/atom = 200.494 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471641339721, Press = -0.770084560267186 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17689.007 -17689.007 -17840.815 -17840.815 293.68217 293.68217 41601.282 41601.282 -2902.479 -2902.479 50000 -17696.873 -17696.873 -17846.39 -17846.39 289.25163 289.25163 41543.108 41543.108 705.1341 705.1341 Loop time of 44.3998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.333 hours/ns, 22.523 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.657 | 43.657 | 43.657 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15382 | 0.15382 | 0.15382 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53708 | 0.53708 | 0.53708 | 0.0 | 1.21 Other | | 0.05157 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801474 ave 801474 max 801474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801474 Ave neighs/atom = 200.369 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.4549315802, Press = -2.05994294730075 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17696.873 -17696.873 -17846.39 -17846.39 289.25163 289.25163 41543.108 41543.108 705.1341 705.1341 51000 -17691.641 -17691.641 -17840.363 -17840.363 287.7115 287.7115 41549.879 41549.879 1414.4433 1414.4433 Loop time of 44.894 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.471 hours/ns, 22.275 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.255 | 44.255 | 44.255 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44426 | 0.44426 | 0.44426 | 0.0 | 0.99 Other | | 0.04154 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802004 ave 802004 max 802004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802004 Ave neighs/atom = 200.501 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.437696086236, Press = 0.896302423992829 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17691.641 -17691.641 -17840.363 -17840.363 287.7115 287.7115 41549.879 41549.879 1414.4433 1414.4433 52000 -17692.546 -17692.546 -17845.259 -17845.259 295.43216 295.43216 41566.846 41566.846 -1098.7891 -1098.7891 Loop time of 43.7229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.976 ns/day, 12.145 hours/ns, 22.871 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.023 | 43.023 | 43.023 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10893 | 0.10893 | 0.10893 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46418 | 0.46418 | 0.46418 | 0.0 | 1.06 Other | | 0.127 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801782 ave 801782 max 801782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801782 Ave neighs/atom = 200.446 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.429594361569, Press = -1.0533388765454 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17692.546 -17692.546 -17845.259 -17845.259 295.43216 295.43216 41566.846 41566.846 -1098.7891 -1098.7891 53000 -17683.548 -17683.548 -17839.888 -17839.888 302.44954 302.44954 41611.74 41611.74 -3478.5914 -3478.5914 Loop time of 41.5101 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.531 hours/ns, 24.091 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 | 40.931 | 40.931 | 40.931 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25301 | 0.25301 | 0.25301 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30463 | 0.30463 | 0.30463 | 0.0 | 0.73 Other | | 0.02133 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801656 ave 801656 max 801656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801656 Ave neighs/atom = 200.414 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.451683647795, Press = 0.115168303544758 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17683.548 -17683.548 -17839.888 -17839.888 302.44954 302.44954 41611.74 41611.74 -3478.5914 -3478.5914 54000 -17691.639 -17691.639 -17842.705 -17842.705 292.24837 292.24837 41578.173 41578.173 -1576.172 -1576.172 Loop time of 42.5853 on 1 procs for 1000 steps with 4000 atoms Performance: 2.029 ns/day, 11.829 hours/ns, 23.482 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.889 | 41.889 | 41.889 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13329 | 0.13329 | 0.13329 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52118 | 0.52118 | 0.52118 | 0.0 | 1.22 Other | | 0.04143 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801494 ave 801494 max 801494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801494 Ave neighs/atom = 200.374 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.488218921001, Press = -0.646108920694538 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17691.639 -17691.639 -17842.705 -17842.705 292.24837 292.24837 41578.173 41578.173 -1576.172 -1576.172 55000 -17688.551 -17688.551 -17842.493 -17842.493 297.81259 297.81259 41604.585 41604.585 -3792.2901 -3792.2901 Loop time of 41.2877 on 1 procs for 1000 steps with 4000 atoms Performance: 2.093 ns/day, 11.469 hours/ns, 24.220 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.738 | 40.738 | 40.738 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15351 | 0.15351 | 0.15351 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37466 | 0.37466 | 0.37466 | 0.0 | 0.91 Other | | 0.02115 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801678 ave 801678 max 801678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801678 Ave neighs/atom = 200.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.495411850824, Press = -0.426116070184717 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17688.551 -17688.551 -17842.493 -17842.493 297.81259 297.81259 41604.585 41604.585 -3792.2901 -3792.2901 56000 -17693.586 -17693.586 -17843.374 -17843.374 289.7761 289.7761 41563.151 41563.151 -132.59082 -132.59082 Loop time of 42.2573 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.738 hours/ns, 23.665 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.648 | 41.648 | 41.648 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12346 | 0.12346 | 0.12346 | 0.0 | 0.29 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.40466 | 0.40466 | 0.40466 | 0.0 | 0.96 Other | | 0.08146 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801604 ave 801604 max 801604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801604 Ave neighs/atom = 200.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.525511588283, Press = -1.17495394621016 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17693.586 -17693.586 -17843.374 -17843.374 289.7761 289.7761 41563.151 41563.151 -132.59082 -132.59082 57000 -17692.126 -17692.126 -17844.494 -17844.494 294.76709 294.76709 41574.901 41574.901 -1543.2177 -1543.2177 Loop time of 42.2469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.045 ns/day, 11.735 hours/ns, 23.670 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.736 | 41.736 | 41.736 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073142 | 0.073142 | 0.073142 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37668 | 0.37668 | 0.37668 | 0.0 | 0.89 Other | | 0.06139 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801714 ave 801714 max 801714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801714 Ave neighs/atom = 200.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.538581954169, Press = -1.53272512882383 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17692.126 -17692.126 -17844.494 -17844.494 294.76709 294.76709 41574.901 41574.901 -1543.2177 -1543.2177 58000 -17690.693 -17690.693 -17844.377 -17844.377 297.31247 297.31247 41525.88 41525.88 2826.8787 2826.8787 Loop time of 42.7257 on 1 procs for 1000 steps with 4000 atoms Performance: 2.022 ns/day, 11.868 hours/ns, 23.405 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 | 42.087 | 42.087 | 42.087 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12727 | 0.12727 | 0.12727 | 0.0 | 0.30 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.44718 | 0.44718 | 0.44718 | 0.0 | 1.05 Other | | 0.06421 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801664 ave 801664 max 801664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801664 Ave neighs/atom = 200.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.567267538797, Press = 0.578425908262316 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17690.693 -17690.693 -17844.377 -17844.377 297.31247 297.31247 41525.88 41525.88 2826.8787 2826.8787 59000 -17689.449 -17689.449 -17840.204 -17840.204 291.64512 291.64512 41571.311 41571.311 -204.93881 -204.93881 Loop time of 41.3137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.091 ns/day, 11.476 hours/ns, 24.205 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.702 | 40.702 | 40.702 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093523 | 0.093523 | 0.093523 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45661 | 0.45661 | 0.45661 | 0.0 | 1.11 Other | | 0.06154 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802034 ave 802034 max 802034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802034 Ave neighs/atom = 200.508 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.558284911166, Press = -0.266992043787721 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17689.449 -17689.449 -17840.204 -17840.204 291.64512 291.64512 41571.311 41571.311 -204.93881 -204.93881 60000 -17697.218 -17697.218 -17846.755 -17846.755 289.28958 289.28958 41552.055 41552.055 -281.85332 -281.85332 Loop time of 41.5136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.081 ns/day, 11.532 hours/ns, 24.088 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.054 | 41.054 | 41.054 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0532 | 0.0532 | 0.0532 | 0.0 | 0.13 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.36487 | 0.36487 | 0.36487 | 0.0 | 0.88 Other | | 0.04144 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801780 ave 801780 max 801780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801780 Ave neighs/atom = 200.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.543573493538, Press = -0.729400011081102 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17697.218 -17697.218 -17846.755 -17846.755 289.28958 289.28958 41552.055 41552.055 -281.85332 -281.85332 61000 -17690.445 -17690.445 -17840.79 -17840.79 290.85332 290.85332 41526.631 41526.631 3423.8825 3423.8825 Loop time of 41.495 on 1 procs for 1000 steps with 4000 atoms Performance: 2.082 ns/day, 11.526 hours/ns, 24.099 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 | 40.922 | 40.922 | 40.922 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3784 | 0.3784 | 0.3784 | 0.0 | 0.91 Other | | 0.04125 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801872 ave 801872 max 801872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801872 Ave neighs/atom = 200.468 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.497821421486, Press = -0.550060182277896 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17690.445 -17690.445 -17840.79 -17840.79 290.85332 290.85332 41526.631 41526.631 3423.8825 3423.8825 62000 -17695.825 -17695.825 -17846.543 -17846.543 291.57564 291.57564 41532.018 41532.018 1512.3437 1512.3437 Loop time of 40.3816 on 1 procs for 1000 steps with 4000 atoms Performance: 2.140 ns/day, 11.217 hours/ns, 24.764 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.83 | 39.83 | 39.83 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12362 | 0.12362 | 0.12362 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38689 | 0.38689 | 0.38689 | 0.0 | 0.96 Other | | 0.0414 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802068 ave 802068 max 802068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802068 Ave neighs/atom = 200.517 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.487039184399, Press = 0.303395984845235 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17695.825 -17695.825 -17846.543 -17846.543 291.57564 291.57564 41532.018 41532.018 1512.3437 1512.3437 63000 -17691.083 -17691.083 -17842.53 -17842.53 292.98472 292.98472 41583.61 41583.61 -1869.2386 -1869.2386 Loop time of 36.8989 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.250 hours/ns, 27.101 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.532 | 36.532 | 36.532 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092853 | 0.092853 | 0.092853 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23337 | 0.23337 | 0.23337 | 0.0 | 0.63 Other | | 0.04114 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801892 ave 801892 max 801892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801892 Ave neighs/atom = 200.473 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.490996083884, Press = -0.305528098731856 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17691.083 -17691.083 -17842.53 -17842.53 292.98472 292.98472 41583.61 41583.61 -1869.2386 -1869.2386 64000 -17693.442 -17693.442 -17845.619 -17845.619 294.39794 294.39794 41552.771 41552.771 30.157672 30.157672 Loop time of 38.9242 on 1 procs for 1000 steps with 4000 atoms Performance: 2.220 ns/day, 10.812 hours/ns, 25.691 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.425 | 38.425 | 38.425 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17416 | 0.17416 | 0.17416 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28409 | 0.28409 | 0.28409 | 0.0 | 0.73 Other | | 0.04135 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801692 ave 801692 max 801692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801692 Ave neighs/atom = 200.423 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.504074837015, Press = -0.657484868789329 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17693.442 -17693.442 -17845.619 -17845.619 294.39794 294.39794 41552.771 41552.771 30.157672 30.157672 65000 -17686.565 -17686.565 -17843.419 -17843.419 303.44407 303.44407 41568.267 41568.267 -666.24566 -666.24566 Loop time of 45.0018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.501 hours/ns, 22.221 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.47 | 44.47 | 44.47 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11384 | 0.11384 | 0.11384 | 0.0 | 0.25 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.37609 | 0.37609 | 0.37609 | 0.0 | 0.84 Other | | 0.04179 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801760 ave 801760 max 801760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801760 Ave neighs/atom = 200.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.516316254202, Press = -0.46415016029306 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17686.565 -17686.565 -17843.419 -17843.419 303.44407 303.44407 41568.267 41568.267 -666.24566 -666.24566 66000 -17692.896 -17692.896 -17844.095 -17844.095 292.50498 292.50498 41557.583 41557.583 98.073157 98.073157 Loop time of 43.4356 on 1 procs for 1000 steps with 4000 atoms Performance: 1.989 ns/day, 12.065 hours/ns, 23.023 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.834 | 42.834 | 42.834 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17367 | 0.17367 | 0.17367 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3864 | 0.3864 | 0.3864 | 0.0 | 0.89 Other | | 0.04169 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801794 ave 801794 max 801794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801794 Ave neighs/atom = 200.448 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.534404281566, Press = -0.882201637095513 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17692.896 -17692.896 -17844.095 -17844.095 292.50498 292.50498 41557.583 41557.583 98.073157 98.073157 67000 -17685.812 -17685.812 -17838.771 -17838.771 295.90821 295.90821 41551.12 41551.12 1801.5443 1801.5443 Loop time of 43.6503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.979 ns/day, 12.125 hours/ns, 22.909 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.031 | 43.031 | 43.031 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093544 | 0.093544 | 0.093544 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46479 | 0.46479 | 0.46479 | 0.0 | 1.06 Other | | 0.06134 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801742 ave 801742 max 801742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801742 Ave neighs/atom = 200.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.545633601897, Press = -0.234612780281257 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17685.812 -17685.812 -17838.771 -17838.771 295.90821 295.90821 41551.12 41551.12 1801.5443 1801.5443 68000 -17692.348 -17692.348 -17844.395 -17844.395 294.14587 294.14587 41556.087 41556.087 -114.26781 -114.26781 Loop time of 41.848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.065 ns/day, 11.624 hours/ns, 23.896 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.199 | 41.199 | 41.199 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11337 | 0.11337 | 0.11337 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43431 | 0.43431 | 0.43431 | 0.0 | 1.04 Other | | 0.1016 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801864 ave 801864 max 801864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801864 Ave neighs/atom = 200.466 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.533127900278, Press = -0.200856828581467 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17692.348 -17692.348 -17844.395 -17844.395 294.14587 294.14587 41556.087 41556.087 -114.26781 -114.26781 69000 -17691.429 -17691.429 -17842.3 -17842.3 291.87037 291.87037 41547.14 41547.14 1134.3828 1134.3828 Loop time of 40.6709 on 1 procs for 1000 steps with 4000 atoms Performance: 2.124 ns/day, 11.297 hours/ns, 24.588 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.081 | 40.081 | 40.081 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18374 | 0.18374 | 0.18374 | 0.0 | 0.45 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36483 | 0.36483 | 0.36483 | 0.0 | 0.90 Other | | 0.04132 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801652 ave 801652 max 801652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801652 Ave neighs/atom = 200.413 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.508263480951, Press = 0.0778344093818149 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17691.429 -17691.429 -17842.3 -17842.3 291.87037 291.87037 41547.14 41547.14 1134.3828 1134.3828 70000 -17695.033 -17695.033 -17843.932 -17843.932 288.05676 288.05676 41549.409 41549.409 673.44421 673.44421 Loop time of 42.2651 on 1 procs for 1000 steps with 4000 atoms Performance: 2.044 ns/day, 11.740 hours/ns, 23.660 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 | 41.562 | 41.562 | 41.562 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15387 | 0.15387 | 0.15387 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48781 | 0.48781 | 0.48781 | 0.0 | 1.15 Other | | 0.0615 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801860 ave 801860 max 801860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801860 Ave neighs/atom = 200.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.478301733603, Press = -0.795158404434137 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17695.033 -17695.033 -17843.932 -17843.932 288.05676 288.05676 41549.409 41549.409 673.44421 673.44421 71000 -17689.013 -17689.013 -17842.748 -17842.748 297.41021 297.41021 41543.205 41543.205 1369.6147 1369.6147 Loop time of 39.8179 on 1 procs for 1000 steps with 4000 atoms Performance: 2.170 ns/day, 11.061 hours/ns, 25.114 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.082 | 39.082 | 39.082 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20725 | 0.20725 | 0.20725 | 0.0 | 0.52 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49702 | 0.49702 | 0.49702 | 0.0 | 1.25 Other | | 0.03175 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801638 ave 801638 max 801638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801638 Ave neighs/atom = 200.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.469312474502, Press = 0.225790972587982 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17689.013 -17689.013 -17842.748 -17842.748 297.41021 297.41021 41543.205 41543.205 1369.6147 1369.6147 72000 -17693.911 -17693.911 -17844.969 -17844.969 292.23098 292.23098 41581.099 41581.099 -2306.258 -2306.258 Loop time of 40.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 2.130 ns/day, 11.269 hours/ns, 24.650 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 | 39.95 | 39.95 | 39.95 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14074 | 0.14074 | 0.14074 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41564 | 0.41564 | 0.41564 | 0.0 | 1.02 Other | | 0.0616 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801788 ave 801788 max 801788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801788 Ave neighs/atom = 200.447 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.474219232509, Press = -0.208490413532552 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17693.911 -17693.911 -17844.969 -17844.969 292.23098 292.23098 41581.099 41581.099 -2306.258 -2306.258 73000 -17688.74 -17688.74 -17842.061 -17842.061 296.61049 296.61049 41589.236 41589.236 -2390.6045 -2390.6045 Loop time of 39.928 on 1 procs for 1000 steps with 4000 atoms Performance: 2.164 ns/day, 11.091 hours/ns, 25.045 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 | 39.347 | 39.347 | 39.347 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13352 | 0.13352 | 0.13352 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42586 | 0.42586 | 0.42586 | 0.0 | 1.07 Other | | 0.02129 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801490 ave 801490 max 801490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801490 Ave neighs/atom = 200.373 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.467982601961, Press = -0.901563262127609 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17688.74 -17688.74 -17842.061 -17842.061 296.61049 296.61049 41589.236 41589.236 -2390.6045 -2390.6045 74000 -17694.484 -17694.484 -17845.707 -17845.707 292.54953 292.54953 41548.915 41548.915 346.92347 346.92347 Loop time of 41.9327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.060 ns/day, 11.648 hours/ns, 23.848 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 | 41.394 | 41.394 | 41.394 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11341 | 0.11341 | 0.11341 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38349 | 0.38349 | 0.38349 | 0.0 | 0.91 Other | | 0.04149 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801568 ave 801568 max 801568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801568 Ave neighs/atom = 200.392 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470013816944, Press = -0.633700305428453 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17694.484 -17694.484 -17845.707 -17845.707 292.54953 292.54953 41548.915 41548.915 346.92347 346.92347 75000 -17684.807 -17684.807 -17837.67 -17837.67 295.72207 295.72207 41599.361 41599.361 -2062.4414 -2062.4414 Loop time of 40.4897 on 1 procs for 1000 steps with 4000 atoms Performance: 2.134 ns/day, 11.247 hours/ns, 24.698 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 | 39.889 | 39.889 | 39.889 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11329 | 0.11329 | 0.11329 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46637 | 0.46637 | 0.46637 | 0.0 | 1.15 Other | | 0.02134 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801926 ave 801926 max 801926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801926 Ave neighs/atom = 200.482 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.475204756998, Press = -0.193584182185681 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17684.807 -17684.807 -17837.67 -17837.67 295.72207 295.72207 41599.361 41599.361 -2062.4414 -2062.4414 76000 -17693.193 -17693.193 -17845.138 -17845.138 293.94766 293.94766 41539.091 41539.091 1070.6316 1070.6316 Loop time of 41.7502 on 1 procs for 1000 steps with 4000 atoms Performance: 2.069 ns/day, 11.597 hours/ns, 23.952 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.121 | 41.121 | 41.121 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19331 | 0.19331 | 0.19331 | 0.0 | 0.46 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39499 | 0.39499 | 0.39499 | 0.0 | 0.95 Other | | 0.04134 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801598 ave 801598 max 801598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801598 Ave neighs/atom = 200.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.489321717066, Press = -0.837684085116345 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17693.193 -17693.193 -17845.138 -17845.138 293.94766 293.94766 41539.091 41539.091 1070.6316 1070.6316 77000 -17692.172 -17692.172 -17843.455 -17843.455 292.66778 292.66778 41565.635 41565.635 -692.00822 -692.00822 Loop time of 39.7544 on 1 procs for 1000 steps with 4000 atoms Performance: 2.173 ns/day, 11.043 hours/ns, 25.154 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.235 | 39.235 | 39.235 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093078 | 0.093078 | 0.093078 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40453 | 0.40453 | 0.40453 | 0.0 | 1.02 Other | | 0.0213 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801850 ave 801850 max 801850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801850 Ave neighs/atom = 200.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.4973514641, Press = 0.176295105710292 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17692.172 -17692.172 -17843.455 -17843.455 292.66778 292.66778 41565.635 41565.635 -692.00822 -692.00822 78000 -17693.777 -17693.777 -17842.504 -17842.504 287.72171 287.72171 41595.018 41595.018 -3006.4154 -3006.4154 Loop time of 38.665 on 1 procs for 1000 steps with 4000 atoms Performance: 2.235 ns/day, 10.740 hours/ns, 25.863 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 | 38.076 | 38.076 | 38.076 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12317 | 0.12317 | 0.12317 | 0.0 | 0.32 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.40452 | 0.40452 | 0.40452 | 0.0 | 1.05 Other | | 0.06158 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801618 ave 801618 max 801618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801618 Ave neighs/atom = 200.405 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.496055752428, Press = -1.07981772928523 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17693.777 -17693.777 -17842.504 -17842.504 287.72171 287.72171 41595.018 41595.018 -3006.4154 -3006.4154 79000 -17690.446 -17690.446 -17843.115 -17843.115 295.34907 295.34907 41552.078 41552.078 726.7607 726.7607 Loop time of 40.3571 on 1 procs for 1000 steps with 4000 atoms Performance: 2.141 ns/day, 11.210 hours/ns, 24.779 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.893 | 39.893 | 39.893 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13373 | 0.13373 | 0.13373 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28905 | 0.28905 | 0.28905 | 0.0 | 0.72 Other | | 0.0415 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801480 ave 801480 max 801480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801480 Ave neighs/atom = 200.37 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.48934576275, Press = -0.154723905617797 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17690.446 -17690.446 -17843.115 -17843.115 295.34907 295.34907 41552.078 41552.078 726.7607 726.7607 80000 -17694.008 -17694.008 -17844.964 -17844.964 292.03546 292.03546 41587.957 41587.957 -2861.2778 -2861.2778 Loop time of 39.4405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.191 ns/day, 10.956 hours/ns, 25.355 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 | 38.98 | 38.98 | 38.98 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053449 | 0.053449 | 0.053449 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34575 | 0.34575 | 0.34575 | 0.0 | 0.88 Other | | 0.06156 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801896 ave 801896 max 801896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801896 Ave neighs/atom = 200.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.493421881108, Press = -0.181567163424682 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17694.008 -17694.008 -17844.964 -17844.964 292.03546 292.03546 41587.957 41587.957 -2861.2778 -2861.2778 81000 -17688.688 -17688.688 -17843.948 -17843.948 300.36109 300.36109 41564.594 41564.594 -646.02177 -646.02177 Loop time of 40.3032 on 1 procs for 1000 steps with 4000 atoms Performance: 2.144 ns/day, 11.195 hours/ns, 24.812 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.631 | 39.631 | 39.631 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1735 | 0.1735 | 0.1735 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45689 | 0.45689 | 0.45689 | 0.0 | 1.13 Other | | 0.04151 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801672 ave 801672 max 801672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801672 Ave neighs/atom = 200.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.506451356939, Press = -0.732613476812972 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17688.688 -17688.688 -17843.948 -17843.948 300.36109 300.36109 41564.594 41564.594 -646.02177 -646.02177 82000 -17693.645 -17693.645 -17843.989 -17843.989 290.8508 290.8508 41590.926 41590.926 -2919.2862 -2919.2862 Loop time of 38.8519 on 1 procs for 1000 steps with 4000 atoms Performance: 2.224 ns/day, 10.792 hours/ns, 25.739 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 | 38.392 | 38.392 | 38.392 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11325 | 0.11325 | 0.11325 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32509 | 0.32509 | 0.32509 | 0.0 | 0.84 Other | | 0.02125 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801742 ave 801742 max 801742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801742 Ave neighs/atom = 200.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.51703580931, Press = -0.408247212905965 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17693.645 -17693.645 -17843.989 -17843.989 290.8508 290.8508 41590.926 41590.926 -2919.2862 -2919.2862 83000 -17693.395 -17693.395 -17845.913 -17845.913 295.05654 295.05654 41576.715 41576.715 -2059.4168 -2059.4168 Loop time of 37.1818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.324 ns/day, 10.328 hours/ns, 26.895 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.488 | 36.488 | 36.488 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1657 | 0.1657 | 0.1657 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44646 | 0.44646 | 0.44646 | 0.0 | 1.20 Other | | 0.08164 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801606 ave 801606 max 801606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801606 Ave neighs/atom = 200.401 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.525143642413, Press = -0.623062188888689 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17693.395 -17693.395 -17845.913 -17845.913 295.05654 295.05654 41576.715 41576.715 -2059.4168 -2059.4168 84000 -17690.605 -17690.605 -17840.697 -17840.697 290.36401 290.36401 41533.413 41533.413 2777.6388 2777.6388 Loop time of 36.1306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.391 ns/day, 10.036 hours/ns, 27.677 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.65 | 35.65 | 35.65 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34592 | 0.34592 | 0.34592 | 0.0 | 0.96 Other | | 0.02137 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801720 ave 801720 max 801720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801720 Ave neighs/atom = 200.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.508061328244, Press = -1.23492688284564 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17690.605 -17690.605 -17840.697 -17840.697 290.36401 290.36401 41533.413 41533.413 2777.6388 2777.6388 85000 -17696.316 -17696.316 -17846.292 -17846.292 290.13955 290.13955 41531.344 41531.344 1742.7138 1742.7138 Loop time of 36.4062 on 1 procs for 1000 steps with 4000 atoms Performance: 2.373 ns/day, 10.113 hours/ns, 27.468 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.814 | 35.814 | 35.814 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093241 | 0.093241 | 0.093241 | 0.0 | 0.26 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.45725 | 0.45725 | 0.45725 | 0.0 | 1.26 Other | | 0.04144 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802088 ave 802088 max 802088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802088 Ave neighs/atom = 200.522 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.488686078231, Press = -0.362025397161534 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17696.316 -17696.316 -17846.292 -17846.292 290.13955 290.13955 41531.344 41531.344 1742.7138 1742.7138 86000 -17691.35 -17691.35 -17843.369 -17843.369 294.09156 294.09156 41547.818 41547.818 755.1936 755.1936 Loop time of 34.776 on 1 procs for 1000 steps with 4000 atoms Performance: 2.484 ns/day, 9.660 hours/ns, 28.755 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 | 34.286 | 34.286 | 34.286 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09367 | 0.09367 | 0.09367 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37503 | 0.37503 | 0.37503 | 0.0 | 1.08 Other | | 0.02154 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801876 ave 801876 max 801876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801876 Ave neighs/atom = 200.469 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461794021879, Press = -0.0459741354720021 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17691.35 -17691.35 -17843.369 -17843.369 294.09156 294.09156 41547.818 41547.818 755.1936 755.1936 87000 -17696.263 -17696.263 -17845.642 -17845.642 288.98395 288.98395 41582.388 41582.388 -2551.8622 -2551.8622 Loop time of 36.2011 on 1 procs for 1000 steps with 4000 atoms Performance: 2.387 ns/day, 10.056 hours/ns, 27.623 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.693 | 35.693 | 35.693 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14273 | 0.14273 | 0.14273 | 0.0 | 0.39 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34403 | 0.34403 | 0.34403 | 0.0 | 0.95 Other | | 0.02119 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802016 ave 802016 max 802016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802016 Ave neighs/atom = 200.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.453587086805, Press = -0.71550779563627 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17696.263 -17696.263 -17845.642 -17845.642 288.98395 288.98395 41582.388 41582.388 -2551.8622 -2551.8622 88000 -17691.816 -17691.816 -17843.439 -17843.439 293.3242 293.3242 41520.646 41520.646 3195.7757 3195.7757 Loop time of 34.78 on 1 procs for 1000 steps with 4000 atoms Performance: 2.484 ns/day, 9.661 hours/ns, 28.752 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 | 34.22 | 34.22 | 34.22 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072874 | 0.072874 | 0.072874 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40532 | 0.40532 | 0.40532 | 0.0 | 1.17 Other | | 0.08139 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801672 ave 801672 max 801672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801672 Ave neighs/atom = 200.418 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.457283986872, Press = 0.585380786709446 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17691.816 -17691.816 -17843.439 -17843.439 293.3242 293.3242 41520.646 41520.646 3195.7757 3195.7757 89000 -17696.174 -17696.174 -17846.299 -17846.299 290.42658 290.42658 41561.067 41561.067 -1134.4514 -1134.4514 Loop time of 35.3521 on 1 procs for 1000 steps with 4000 atoms Performance: 2.444 ns/day, 9.820 hours/ns, 28.287 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.822 | 34.822 | 34.822 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13341 | 0.13341 | 0.13341 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35577 | 0.35577 | 0.35577 | 0.0 | 1.01 Other | | 0.04127 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802016 ave 802016 max 802016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802016 Ave neighs/atom = 200.504 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.462042034336, Press = -0.928948292190752 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17696.174 -17696.174 -17846.299 -17846.299 290.42658 290.42658 41561.067 41561.067 -1134.4514 -1134.4514 90000 -17688.652 -17688.652 -17844.357 -17844.357 301.22181 301.22181 41537.506 41537.506 1696.255 1696.255 Loop time of 39.0287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.214 ns/day, 10.841 hours/ns, 25.622 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.458 | 38.458 | 38.458 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093405 | 0.093405 | 0.093405 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45518 | 0.45518 | 0.45518 | 0.0 | 1.17 Other | | 0.02225 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801706 ave 801706 max 801706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801706 Ave neighs/atom = 200.427 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.45715861377, Press = -0.0508487247344623 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17688.652 -17688.652 -17844.357 -17844.357 301.22181 301.22181 41537.506 41537.506 1696.255 1696.255 91000 -17694.756 -17694.756 -17845.766 -17845.766 292.13899 292.13899 41551.788 41551.788 138.9516 138.9516 Loop time of 39.9835 on 1 procs for 1000 steps with 4000 atoms Performance: 2.161 ns/day, 11.107 hours/ns, 25.010 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.48 | 39.48 | 39.48 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073147 | 0.073147 | 0.073147 | 0.0 | 0.18 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.34866 | 0.34866 | 0.34866 | 0.0 | 0.87 Other | | 0.08155 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801838 ave 801838 max 801838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801838 Ave neighs/atom = 200.459 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459993070894, Press = -0.170311040927784 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17694.756 -17694.756 -17845.766 -17845.766 292.13899 292.13899 41551.788 41551.788 138.9516 138.9516 92000 -17692.93 -17692.93 -17843.689 -17843.689 291.65376 291.65376 41573.124 41573.124 -1076.9565 -1076.9565 Loop time of 39.4793 on 1 procs for 1000 steps with 4000 atoms Performance: 2.188 ns/day, 10.966 hours/ns, 25.330 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 | 39 | 39 | 39 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093004 | 0.093004 | 0.093004 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32448 | 0.32448 | 0.32448 | 0.0 | 0.82 Other | | 0.06145 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801734 ave 801734 max 801734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801734 Ave neighs/atom = 200.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.436090797075, Press = -0.458607022390632 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17692.93 -17692.93 -17843.689 -17843.689 291.65376 291.65376 41573.124 41573.124 -1076.9565 -1076.9565 93000 -17691.55 -17691.55 -17845.168 -17845.168 297.18415 297.18415 41556.032 41556.032 -191.96503 -191.96503 Loop time of 37.8637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.282 ns/day, 10.518 hours/ns, 26.411 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.315 | 37.315 | 37.315 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21308 | 0.21308 | 0.21308 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27395 | 0.27395 | 0.27395 | 0.0 | 0.72 Other | | 0.06118 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801678 ave 801678 max 801678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801678 Ave neighs/atom = 200.419 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.435259464558, Press = -0.348953360377154 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17691.55 -17691.55 -17845.168 -17845.168 297.18415 297.18415 41556.032 41556.032 -191.96503 -191.96503 94000 -17691.537 -17691.537 -17844.432 -17844.432 295.78568 295.78568 41585.995 41585.995 -2452.7327 -2452.7327 Loop time of 37.6094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.297 ns/day, 10.447 hours/ns, 26.589 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.028 | 37.028 | 37.028 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11342 | 0.11342 | 0.11342 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40611 | 0.40611 | 0.40611 | 0.0 | 1.08 Other | | 0.06152 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801764 ave 801764 max 801764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801764 Ave neighs/atom = 200.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.431659729907, Press = -0.829328459844192 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17691.537 -17691.537 -17844.432 -17844.432 295.78568 295.78568 41585.995 41585.995 -2452.7327 -2452.7327 95000 -17694.412 -17694.412 -17844.283 -17844.283 289.9354 289.9354 41539.942 41539.942 1434.5501 1434.5501 Loop time of 37.04 on 1 procs for 1000 steps with 4000 atoms Performance: 2.333 ns/day, 10.289 hours/ns, 26.998 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.6 | 36.6 | 36.6 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093689 | 0.093689 | 0.093689 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32543 | 0.32543 | 0.32543 | 0.0 | 0.88 Other | | 0.02119 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801730 ave 801730 max 801730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801730 Ave neighs/atom = 200.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.431815106297, Press = -0.38933240362267 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17694.412 -17694.412 -17844.283 -17844.283 289.9354 289.9354 41539.942 41539.942 1434.5501 1434.5501 96000 -17687.221 -17687.221 -17842.631 -17842.631 300.65189 300.65189 41566.444 41566.444 -115.93463 -115.93463 Loop time of 37.7784 on 1 procs for 1000 steps with 4000 atoms Performance: 2.287 ns/day, 10.494 hours/ns, 26.470 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.079 | 37.079 | 37.079 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14325 | 0.14325 | 0.14325 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47453 | 0.47453 | 0.47453 | 0.0 | 1.26 Other | | 0.08148 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802028 ave 802028 max 802028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802028 Ave neighs/atom = 200.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.450434246287, Press = -0.216032294144965 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17687.221 -17687.221 -17842.631 -17842.631 300.65189 300.65189 41566.444 41566.444 -115.93463 -115.93463 97000 -17694.89 -17694.89 -17845.477 -17845.477 291.32079 291.32079 41549.837 41549.837 173.41425 173.41425 Loop time of 38.3575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.252 ns/day, 10.655 hours/ns, 26.071 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.824 | 37.824 | 37.824 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15333 | 0.15333 | 0.15333 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31825 | 0.31825 | 0.31825 | 0.0 | 0.83 Other | | 0.06197 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801724 ave 801724 max 801724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801724 Ave neighs/atom = 200.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458640203354, Press = -0.0644631878247417 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17694.89 -17694.89 -17845.477 -17845.477 291.32079 291.32079 41549.837 41549.837 173.41425 173.41425 98000 -17686.397 -17686.397 -17838.863 -17838.863 294.95517 294.95517 41569.619 41569.619 89.693375 89.693375 Loop time of 38.4316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.248 ns/day, 10.675 hours/ns, 26.020 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.912 | 37.912 | 37.912 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093349 | 0.093349 | 0.093349 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38512 | 0.38512 | 0.38512 | 0.0 | 1.00 Other | | 0.04142 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801850 ave 801850 max 801850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801850 Ave neighs/atom = 200.463 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470043537698, Press = 0.37574117378845 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17686.397 -17686.397 -17838.863 -17838.863 294.95517 294.95517 41569.619 41569.619 89.693375 89.693375 99000 -17692.936 -17692.936 -17844.134 -17844.134 292.5045 292.5045 41560.442 41560.442 -502.33419 -502.33419 Loop time of 38.1788 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.605 hours/ns, 26.193 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.505 | 37.505 | 37.505 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45853 | 0.45853 | 0.45853 | 0.0 | 1.20 Other | | 0.04166 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801730 ave 801730 max 801730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801730 Ave neighs/atom = 200.433 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.477665028682, Press = 0.0219231022690689 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17692.936 -17692.936 -17844.134 -17844.134 292.5045 292.5045 41560.442 41560.442 -502.33419 -502.33419 100000 -17689.6 -17689.6 -17839.708 -17839.708 290.39501 290.39501 41582.609 41582.609 -1202.4881 -1202.4881 Loop time of 37.4579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.307 ns/day, 10.405 hours/ns, 26.697 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.798 | 36.798 | 36.798 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093221 | 0.093221 | 0.093221 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50518 | 0.50518 | 0.50518 | 0.0 | 1.35 Other | | 0.06127 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801700 ave 801700 max 801700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801700 Ave neighs/atom = 200.425 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.469043642773, Press = 0.182817259139536 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17689.6 -17689.6 -17839.708 -17839.708 290.39501 290.39501 41582.609 41582.609 -1202.4881 -1202.4881 101000 -17693.507 -17693.507 -17846.369 -17846.369 295.72201 295.72201 41577.072 41577.072 -2289.3213 -2289.3213 Loop time of 38.1974 on 1 procs for 1000 steps with 4000 atoms Performance: 2.262 ns/day, 10.610 hours/ns, 26.180 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.742 | 37.742 | 37.742 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052881 | 0.052881 | 0.052881 | 0.0 | 0.14 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.38142 | 0.38142 | 0.38142 | 0.0 | 1.00 Other | | 0.02143 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801648 ave 801648 max 801648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801648 Ave neighs/atom = 200.412 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.474137644263, Press = -0.164789457171596 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17693.507 -17693.507 -17846.369 -17846.369 295.72201 295.72201 41577.072 41577.072 -2289.3213 -2289.3213 102000 -17690.16 -17690.16 -17841.604 -17841.604 292.9771 292.9771 41519.682 41519.682 3674.7348 3674.7348 Loop time of 38.4136 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.670 hours/ns, 26.032 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 | 37.798 | 37.798 | 37.798 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.131 | 0.131 | 0.131 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46293 | 0.46293 | 0.46293 | 0.0 | 1.21 Other | | 0.02146 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801442 ave 801442 max 801442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801442 Ave neighs/atom = 200.361 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.484430751907, Press = -0.116996238846337 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17690.16 -17690.16 -17841.604 -17841.604 292.9771 292.9771 41519.682 41519.682 3674.7348 3674.7348 103000 -17687.297 -17687.297 -17842.112 -17842.112 299.50027 299.50027 41596.591 41596.591 -3011.6193 -3011.6193 Loop time of 38.0146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.273 ns/day, 10.560 hours/ns, 26.306 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 | 37.542 | 37.542 | 37.542 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10576 | 0.10576 | 0.10576 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34585 | 0.34585 | 0.34585 | 0.0 | 0.91 Other | | 0.02127 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802010 ave 802010 max 802010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802010 Ave neighs/atom = 200.502 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.477772081812, Press = 0.13827658417461 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17687.297 -17687.297 -17842.112 -17842.112 299.50027 299.50027 41596.591 41596.591 -3011.6193 -3011.6193 104000 -17692.649 -17692.649 -17845.199 -17845.199 295.11876 295.11876 41541.307 41541.307 1138.2883 1138.2883 Loop time of 34.8565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.479 ns/day, 9.682 hours/ns, 28.689 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.209 | 34.209 | 34.209 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17275 | 0.17275 | 0.17275 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43398 | 0.43398 | 0.43398 | 0.0 | 1.25 Other | | 0.04111 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801602 ave 801602 max 801602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801602 Ave neighs/atom = 200.4 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.49596069171, Press = 0.196170300110253 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17692.649 -17692.649 -17845.199 -17845.199 295.11876 295.11876 41541.307 41541.307 1138.2883 1138.2883 105000 -17688.383 -17688.383 -17838.69 -17838.69 290.77887 290.77887 41571.241 41571.241 -323.99191 -323.99191 Loop time of 34.6281 on 1 procs for 1000 steps with 4000 atoms Performance: 2.495 ns/day, 9.619 hours/ns, 28.878 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 | 34.229 | 34.229 | 34.229 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092802 | 0.092802 | 0.092802 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28527 | 0.28527 | 0.28527 | 0.0 | 0.82 Other | | 0.02124 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801968 ave 801968 max 801968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801968 Ave neighs/atom = 200.492 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.498009169041, Press = -0.164866395672966 Setting up Verlet run ... Unit style : metal Current step : 105000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17688.383 -17688.383 -17838.69 -17838.69 290.77887 290.77887 41571.241 41571.241 -323.99191 -323.99191 106000 -17692.405 -17692.405 -17844.38 -17844.38 294.00504 294.00504 41606.417 41606.417 -4565.5351 -4565.5351 Loop time of 34.2674 on 1 procs for 1000 steps with 4000 atoms Performance: 2.521 ns/day, 9.519 hours/ns, 29.182 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.718 | 33.718 | 33.718 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14298 | 0.14298 | 0.14298 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36529 | 0.36529 | 0.36529 | 0.0 | 1.07 Other | | 0.04111 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801720 ave 801720 max 801720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801720 Ave neighs/atom = 200.43 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.484859840501, Press = -0.493822272155321 Setting up Verlet run ... Unit style : metal Current step : 106000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17692.405 -17692.405 -17844.38 -17844.38 294.00504 294.00504 41606.417 41606.417 -4565.5351 -4565.5351 107000 -17696.689 -17696.689 -17846.765 -17846.765 290.33276 290.33276 41542.107 41542.107 547.68817 547.68817 Loop time of 33.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.147 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.768 | 32.768 | 32.768 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094019 | 0.094019 | 0.094019 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24748 | 0.24748 | 0.24748 | 0.0 | 0.75 Other | | 0.06139 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801428 ave 801428 max 801428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801428 Ave neighs/atom = 200.357 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.471905492504, Press = -0.161479509686512 Setting up Verlet run ... Unit style : metal Current step : 107000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17696.689 -17696.689 -17846.765 -17846.765 290.33276 290.33276 41542.107 41542.107 547.68817 547.68817 108000 -17689.779 -17689.779 -17841.162 -17841.162 292.8617 292.8617 41547.029 41547.029 1398.29 1398.29 Loop time of 32.7359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.639 ns/day, 9.093 hours/ns, 30.547 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 | 32.358 | 32.358 | 32.358 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093279 | 0.093279 | 0.093279 | 0.0 | 0.28 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26388 | 0.26388 | 0.26388 | 0.0 | 0.81 Other | | 0.02123 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801762 ave 801762 max 801762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801762 Ave neighs/atom = 200.44 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.461196134993, Press = -0.188258852027623 Setting up Verlet run ... Unit style : metal Current step : 108000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17689.779 -17689.779 -17841.162 -17841.162 292.8617 292.8617 41547.029 41547.029 1398.29 1398.29 109000 -17693.021 -17693.021 -17843.735 -17843.735 291.56571 291.56571 41584.215 41584.215 -2392.3535 -2392.3535 Loop time of 32.9358 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.149 hours/ns, 30.362 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 | 32.496 | 32.496 | 32.496 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10314 | 0.10314 | 0.10314 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29532 | 0.29532 | 0.29532 | 0.0 | 0.90 Other | | 0.04145 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801894 ave 801894 max 801894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801894 Ave neighs/atom = 200.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.459010879095, Press = -0.702088382836521 Setting up Verlet run ... Unit style : metal Current step : 109000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17693.021 -17693.021 -17843.735 -17843.735 291.56571 291.56571 41584.215 41584.215 -2392.3535 -2392.3535 110000 -17687.87 -17687.87 -17844.092 -17844.092 302.22137 302.22137 41557.269 41557.269 -71.787249 -71.787249 Loop time of 32.6406 on 1 procs for 1000 steps with 4000 atoms Performance: 2.647 ns/day, 9.067 hours/ns, 30.637 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 | 32.203 | 32.203 | 32.203 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11239 | 0.11239 | 0.11239 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24341 | 0.24341 | 0.24341 | 0.0 | 0.75 Other | | 0.08131 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801570 ave 801570 max 801570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801570 Ave neighs/atom = 200.393 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.470218424102, Press = -0.375504087965449 Setting up Verlet run ... Unit style : metal Current step : 110000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17687.87 -17687.87 -17844.092 -17844.092 302.22137 302.22137 41557.269 41557.269 -71.787249 -71.787249 111000 -17692.887 -17692.887 -17844.241 -17844.241 292.80429 292.80429 41526.54 41526.54 2545.0482 2545.0482 Loop time of 33.0395 on 1 procs for 1000 steps with 4000 atoms Performance: 2.615 ns/day, 9.178 hours/ns, 30.267 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 | 32.509 | 32.509 | 32.509 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1129 | 0.1129 | 0.1129 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35585 | 0.35585 | 0.35585 | 0.0 | 1.08 Other | | 0.06139 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801632 ave 801632 max 801632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801632 Ave neighs/atom = 200.408 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.466852087612, Press = -0.897015053557505 Setting up Verlet run ... Unit style : metal Current step : 111000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17692.887 -17692.887 -17844.241 -17844.241 292.80429 292.80429 41526.54 41526.54 2545.0482 2545.0482 112000 -17696.457 -17696.457 -17848.835 -17848.835 294.78568 294.78568 41569.464 41569.464 -2140.8703 -2140.8703 Loop time of 32.7146 on 1 procs for 1000 steps with 4000 atoms Performance: 2.641 ns/day, 9.087 hours/ns, 30.567 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 | 32.307 | 32.307 | 32.307 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14277 | 0.14277 | 0.14277 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18363 | 0.18363 | 0.18363 | 0.0 | 0.56 Other | | 0.08126 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802000 ave 802000 max 802000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802000 Ave neighs/atom = 200.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.458563396183, Press = -0.363183978877329 Setting up Verlet run ... Unit style : metal Current step : 112000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17696.457 -17696.457 -17848.835 -17848.835 294.78568 294.78568 41569.464 41569.464 -2140.8703 -2140.8703 113000 -17689.791 -17689.791 -17844.793 -17844.793 299.86283 299.86283 41503.404 41503.404 4423.8022 4423.8022 Loop time of 32.9395 on 1 procs for 1000 steps with 4000 atoms Performance: 2.623 ns/day, 9.150 hours/ns, 30.359 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 | 32.44 | 32.44 | 32.44 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073101 | 0.073101 | 0.073101 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38477 | 0.38477 | 0.38477 | 0.0 | 1.17 Other | | 0.04157 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801598 ave 801598 max 801598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801598 Ave neighs/atom = 200.399 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.438289140439, Press = -0.22574826661553 Setting up Verlet run ... Unit style : metal Current step : 113000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17689.791 -17689.791 -17844.793 -17844.793 299.86283 299.86283 41503.404 41503.404 4423.8022 4423.8022 114000 -17694.359 -17694.359 -17845.124 -17845.124 291.66523 291.66523 41538.885 41538.885 1059.1656 1059.1656 Loop time of 33.051 on 1 procs for 1000 steps with 4000 atoms Performance: 2.614 ns/day, 9.181 hours/ns, 30.256 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 | 32.611 | 32.611 | 32.611 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093628 | 0.093628 | 0.093628 | 0.0 | 0.28 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.30461 | 0.30461 | 0.30461 | 0.0 | 0.92 Other | | 0.04125 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802146 ave 802146 max 802146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802146 Ave neighs/atom = 200.536 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.425919197558, Press = -0.0648446662998779 Setting up Verlet run ... Unit style : metal Current step : 114000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17694.359 -17694.359 -17845.124 -17845.124 291.66523 291.66523 41538.885 41538.885 1059.1656 1059.1656 115000 -17690.325 -17690.325 -17842.169 -17842.169 293.75253 293.75253 41568.203 41568.203 -516.4727 -516.4727 Loop time of 32.8074 on 1 procs for 1000 steps with 4000 atoms Performance: 2.634 ns/day, 9.113 hours/ns, 30.481 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 | 32.35 | 32.35 | 32.35 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052729 | 0.052729 | 0.052729 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38363 | 0.38363 | 0.38363 | 0.0 | 1.17 Other | | 0.02114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801862 ave 801862 max 801862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801862 Ave neighs/atom = 200.465 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.409025899455, Press = 0.00271188418759062 Setting up Verlet run ... Unit style : metal Current step : 115000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17690.325 -17690.325 -17842.169 -17842.169 293.75253 293.75253 41568.203 41568.203 -516.4727 -516.4727 116000 -17691.833 -17691.833 -17844.979 -17844.979 296.2712 296.2712 41584.118 41584.118 -2575.0506 -2575.0506 Loop time of 31.9205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.867 hours/ns, 31.328 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 | 31.442 | 31.442 | 31.442 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30486 | 0.30486 | 0.30486 | 0.0 | 0.96 Other | | 0.0411 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801764 ave 801764 max 801764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801764 Ave neighs/atom = 200.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.406477315636, Press = -0.463158099066869 Setting up Verlet run ... Unit style : metal Current step : 116000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17691.833 -17691.833 -17844.979 -17844.979 296.2712 296.2712 41584.118 41584.118 -2575.0506 -2575.0506 117000 -17690.852 -17690.852 -17840.908 -17840.908 290.29383 290.29383 41553.958 41553.958 958.2863 958.2863 Loop time of 30.1422 on 1 procs for 1000 steps with 4000 atoms Performance: 2.866 ns/day, 8.373 hours/ns, 33.176 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.724 | 29.724 | 29.724 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13245 | 0.13245 | 0.13245 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24417 | 0.24417 | 0.24417 | 0.0 | 0.81 Other | | 0.04119 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801518 ave 801518 max 801518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801518 Ave neighs/atom = 200.38 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.390380605494, Press = -0.428271172000067 Setting up Verlet run ... Unit style : metal Current step : 117000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17690.852 -17690.852 -17840.908 -17840.908 290.29383 290.29383 41553.958 41553.958 958.2863 958.2863 118000 -17695.509 -17695.509 -17847.16 -17847.16 293.38089 293.38089 41555.599 41555.599 -690.84613 -690.84613 Loop time of 32.4791 on 1 procs for 1000 steps with 4000 atoms Performance: 2.660 ns/day, 9.022 hours/ns, 30.789 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.031 | 32.031 | 32.031 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11294 | 0.11294 | 0.11294 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29388 | 0.29388 | 0.29388 | 0.0 | 0.90 Other | | 0.04109 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801768 ave 801768 max 801768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801768 Ave neighs/atom = 200.442 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.379118162616, Press = -0.0238584401174793 Setting up Verlet run ... Unit style : metal Current step : 118000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17695.509 -17695.509 -17847.16 -17847.16 293.38089 293.38089 41555.599 41555.599 -690.84613 -690.84613 119000 -17690.961 -17690.961 -17841.134 -17841.134 290.51932 290.51932 41608.562 41608.562 -3584.6444 -3584.6444 Loop time of 29.6937 on 1 procs for 1000 steps with 4000 atoms Performance: 2.910 ns/day, 8.248 hours/ns, 33.677 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 | 29.216 | 29.216 | 29.216 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072791 | 0.072791 | 0.072791 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36386 | 0.36386 | 0.36386 | 0.0 | 1.23 Other | | 0.04127 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801888 ave 801888 max 801888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801888 Ave neighs/atom = 200.472 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.374214825273, Press = -0.313026419784897 Setting up Verlet run ... Unit style : metal Current step : 119000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17690.961 -17690.961 -17841.134 -17841.134 290.51932 290.51932 41608.562 41608.562 -3584.6444 -3584.6444 120000 -17695.025 -17695.025 -17844.357 -17844.357 288.89291 288.89291 41548.734 41548.734 585.63316 585.63316 Loop time of 31.4497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.747 ns/day, 8.736 hours/ns, 31.797 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.971 | 30.971 | 30.971 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093971 | 0.093971 | 0.093971 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.3438 | 0.3438 | 0.3438 | 0.0 | 1.09 Other | | 0.0413 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801514 ave 801514 max 801514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801514 Ave neighs/atom = 200.379 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.35328142775, Press = -0.247484916982227 Setting up Verlet run ... Unit style : metal Current step : 120000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17695.025 -17695.025 -17844.357 -17844.357 288.89291 288.89291 41548.734 41548.734 585.63316 585.63316 121000 -17689.262 -17689.262 -17844.738 -17844.738 300.77862 300.77862 41519.597 41519.597 3128.7871 3128.7871 Loop time of 27.8072 on 1 procs for 1000 steps with 4000 atoms Performance: 3.107 ns/day, 7.724 hours/ns, 35.962 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.381 | 27.381 | 27.381 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073029 | 0.073029 | 0.073029 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31216 | 0.31216 | 0.31216 | 0.0 | 1.12 Other | | 0.04147 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801766 ave 801766 max 801766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801766 Ave neighs/atom = 200.441 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.350660396298, Press = -0.268907993830198 Setting up Verlet run ... Unit style : metal Current step : 121000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17689.262 -17689.262 -17844.738 -17844.738 300.77862 300.77862 41519.597 41519.597 3128.7871 3128.7871 122000 -17692.313 -17692.313 -17844.148 -17844.148 293.73489 293.73489 41570.181 41570.181 -1252.4757 -1252.4757 Loop time of 32.4993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.659 ns/day, 9.028 hours/ns, 30.770 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.037 | 32.037 | 32.037 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11279 | 0.11279 | 0.11279 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29423 | 0.29423 | 0.29423 | 0.0 | 0.91 Other | | 0.05529 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802000 ave 802000 max 802000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802000 Ave neighs/atom = 200.5 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.358282099817, Press = -0.407713522683844 Setting up Verlet run ... Unit style : metal Current step : 122000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17692.313 -17692.313 -17844.148 -17844.148 293.73489 293.73489 41570.181 41570.181 -1252.4757 -1252.4757 123000 -17687.651 -17687.651 -17843.109 -17843.109 300.74353 300.74353 41536.173 41536.173 2154.3155 2154.3155 Loop time of 32.6424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.647 ns/day, 9.067 hours/ns, 30.635 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 | 32.114 | 32.114 | 32.114 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092597 | 0.092597 | 0.092597 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39402 | 0.39402 | 0.39402 | 0.0 | 1.21 Other | | 0.04132 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801736 ave 801736 max 801736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801736 Ave neighs/atom = 200.434 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.373238487747, Press = -0.237452155643643 Setting up Verlet run ... Unit style : metal Current step : 123000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17687.651 -17687.651 -17843.109 -17843.109 300.74353 300.74353 41536.173 41536.173 2154.3155 2154.3155 124000 -17691.98 -17691.98 -17841.576 -17841.576 289.40239 289.40239 41585.739 41585.739 -1951.5414 -1951.5414 Loop time of 30.7492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.810 ns/day, 8.541 hours/ns, 32.521 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.311 | 30.311 | 30.311 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092779 | 0.092779 | 0.092779 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32403 | 0.32403 | 0.32403 | 0.0 | 1.05 Other | | 0.02116 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802028 ave 802028 max 802028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802028 Ave neighs/atom = 200.507 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376762987894, Press = -0.260038341604232 Setting up Verlet run ... Unit style : metal Current step : 124000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17691.98 -17691.98 -17841.576 -17841.576 289.40239 289.40239 41585.739 41585.739 -1951.5414 -1951.5414 125000 -17694.693 -17694.693 -17847.284 -17847.284 295.19681 295.19681 41555.064 41555.064 -374.18577 -374.18577 Loop time of 28.4523 on 1 procs for 1000 steps with 4000 atoms Performance: 3.037 ns/day, 7.903 hours/ns, 35.147 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.075 | 28.075 | 28.075 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05286 | 0.05286 | 0.05286 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30314 | 0.30314 | 0.30314 | 0.0 | 1.07 Other | | 0.02113 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801742 ave 801742 max 801742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801742 Ave neighs/atom = 200.435 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.386342394018, Press = -0.547354676092329 Setting up Verlet run ... Unit style : metal Current step : 125000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17694.693 -17694.693 -17847.284 -17847.284 295.19681 295.19681 41555.064 41555.064 -374.18577 -374.18577 126000 -17690.9 -17690.9 -17845.238 -17845.238 298.57887 298.57887 41510.38 41510.38 3946.9004 3946.9004 Loop time of 25.3416 on 1 procs for 1000 steps with 4000 atoms Performance: 3.409 ns/day, 7.039 hours/ns, 39.461 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.982 | 24.982 | 24.982 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07357 | 0.07357 | 0.07357 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26473 | 0.26473 | 0.26473 | 0.0 | 1.04 Other | | 0.02124 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801748 ave 801748 max 801748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801748 Ave neighs/atom = 200.437 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.376586498795, Press = -0.203310223110769 Setting up Verlet run ... Unit style : metal Current step : 126000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17690.9 -17690.9 -17845.238 -17845.238 298.57887 298.57887 41510.38 41510.38 3946.9004 3946.9004 127000 -17695.371 -17695.371 -17846.745 -17846.745 292.84302 292.84302 41537.849 41537.849 1242.0336 1242.0336 Loop time of 30.8395 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.567 hours/ns, 32.426 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.373 | 30.373 | 30.373 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31338 | 0.31338 | 0.31338 | 0.0 | 1.02 Other | | 0.02105 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802112 ave 802112 max 802112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802112 Ave neighs/atom = 200.528 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.364710648522, Press = -0.275002302928536 Setting up Verlet run ... Unit style : metal Current step : 127000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17695.371 -17695.371 -17846.745 -17846.745 292.84302 292.84302 41537.849 41537.849 1242.0336 1242.0336 128000 -17688.908 -17688.908 -17845.544 -17845.544 303.02409 303.02409 41556.425 41556.425 -0.77932277 -0.77932277 Loop time of 31.6543 on 1 procs for 1000 steps with 4000 atoms Performance: 2.729 ns/day, 8.793 hours/ns, 31.591 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.196 | 31.196 | 31.196 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13265 | 0.13265 | 0.13265 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28358 | 0.28358 | 0.28358 | 0.0 | 0.90 Other | | 0.04166 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801778 ave 801778 max 801778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801778 Ave neighs/atom = 200.445 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.353896131507, Press = -0.122662549384743 Setting up Verlet run ... Unit style : metal Current step : 128000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17688.908 -17688.908 -17845.544 -17845.544 303.02409 303.02409 41556.425 41556.425 -0.77932277 -0.77932277 129000 -17695.818 -17695.818 -17844.874 -17844.874 288.3589 288.3589 41572.472 41572.472 -1587.329 -1587.329 Loop time of 29.7912 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.567 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 | 29.411 | 29.411 | 29.411 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09299 | 0.09299 | 0.09299 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26446 | 0.26446 | 0.26446 | 0.0 | 0.89 Other | | 0.02273 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801744 ave 801744 max 801744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801744 Ave neighs/atom = 200.436 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.348248582682, Press = -0.697889774458219 Setting up Verlet run ... Unit style : metal Current step : 129000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17695.818 -17695.818 -17844.874 -17844.874 288.3589 288.3589 41572.472 41572.472 -1587.329 -1587.329 130000 -17688.383 -17688.383 -17841.431 -17841.431 296.08166 296.08166 41523.199 41523.199 3533.2798 3533.2798 Loop time of 26.7494 on 1 procs for 1000 steps with 4000 atoms Performance: 3.230 ns/day, 7.430 hours/ns, 37.384 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.433 | 26.433 | 26.433 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052417 | 0.052417 | 0.052417 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24326 | 0.24326 | 0.24326 | 0.0 | 0.91 Other | | 0.02107 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801718 ave 801718 max 801718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801718 Ave neighs/atom = 200.429 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.350455415453, Press = -0.345602147140883 Setting up Verlet run ... Unit style : metal Current step : 130000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17688.383 -17688.383 -17841.431 -17841.431 296.08166 296.08166 41523.199 41523.199 3533.2798 3533.2798 131000 -17695.787 -17695.787 -17845.945 -17845.945 290.49087 290.49087 41509.461 41509.461 3759.9358 3759.9358 Loop time of 26.5263 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.368 hours/ns, 37.698 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.15 | 26.15 | 26.15 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072772 | 0.072772 | 0.072772 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28271 | 0.28271 | 0.28271 | 0.0 | 1.07 Other | | 0.0213 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802092 ave 802092 max 802092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802092 Ave neighs/atom = 200.523 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.351545782521, Press = -0.21109284212147 Setting up Verlet run ... Unit style : metal Current step : 131000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -17695.787 -17695.787 -17845.945 -17845.945 290.49087 290.49087 41509.461 41509.461 3759.9358 3759.9358 132000 -17689.549 -17689.549 -17844.683 -17844.683 300.11645 300.11645 41557.148 41557.148 -21.497493 -21.497493 Loop time of 26.5951 on 1 procs for 1000 steps with 4000 atoms Performance: 3.249 ns/day, 7.388 hours/ns, 37.601 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.186 | 26.186 | 26.186 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1227 | 0.1227 | 0.1227 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24464 | 0.24464 | 0.24464 | 0.0 | 0.92 Other | | 0.04145 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 802024 ave 802024 max 802024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 802024 Ave neighs/atom = 200.506 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 293.337471589041, Press = -0.214769059293302 Setting up Verlet run ... Unit style : metal Current step : 132000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -17689.549 -17689.549 -17844.683 -17844.683 300.11645 300.11645 41557.148 41557.148 -21.497493 -21.497493 133000 -17694.399 -17694.399 -17849.653 -17849.653 300.35054 300.35054 41555.76 41555.76 -1017.8846 -1017.8846 Loop time of 28.187 on 1 procs for 1000 steps with 4000 atoms Performance: 3.065 ns/day, 7.830 hours/ns, 35.477 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.788 | 27.788 | 27.788 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082989 | 0.082989 | 0.082989 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26496 | 0.26496 | 0.26496 | 0.0 | 0.94 Other | | 0.05132 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 801720 ave 801720 max 801720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 801720 Ave neighs/atom = 200.43 Neighbor list builds = 0 Dangerous builds = 0 41557.8114418822 LAMMPS calculation completed