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 = 4.06355 4.06355 4.06355 Created orthogonal box = (0 0 0) to (40.6355 40.6355 40.6355) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000470877 secs Initial system volume: 67099.3130554549 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 = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11679.596 -11679.596 -11841.467 -11841.467 313.15 313.15 67099.313 67099.313 2576.7297 2576.7297 1000 -11494.791 -11494.791 -11662.112 -11662.112 323.69274 323.69274 68728.969 68728.969 387.70672 387.70672 Loop time of 122.104 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.918 hours/ns, 8.190 timesteps/s 21.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.14 | 121.14 | 121.14 | 0.0 | 99.21 Neigh | 0.054991 | 0.054991 | 0.054991 | 0.0 | 0.05 Comm | 0.15821 | 0.15821 | 0.15821 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.68991 | 0.68991 | 0.68991 | 0.0 | 0.57 Other | | 0.05951 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413570 ave 413570 max 413570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413570 Ave neighs/atom = 103.392 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11494.791 -11494.791 -11662.112 -11662.112 323.69274 323.69274 68728.969 68728.969 387.70672 387.70672 2000 -11518.574 -11518.574 -11674.387 -11674.387 301.43063 301.43063 68723.867 68723.867 -1154.2365 -1154.2365 Loop time of 126.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.144 hours/ns, 7.904 timesteps/s 21.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.49 | 125.49 | 125.49 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20775 | 0.20775 | 0.20775 | 0.0 | 0.16 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.66566 | 0.66566 | 0.66566 | 0.0 | 0.53 Other | | 0.1551 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414398 ave 414398 max 414398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414398 Ave neighs/atom = 103.6 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11518.574 -11518.574 -11674.387 -11674.387 301.43063 301.43063 68723.867 68723.867 -1154.2365 -1154.2365 3000 -11504.919 -11504.919 -11670.925 -11670.925 321.14924 321.14924 68609.571 68609.571 1044.8979 1044.8979 Loop time of 129.103 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.862 hours/ns, 7.746 timesteps/s 20.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.16 | 128.16 | 128.16 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067448 | 0.067448 | 0.067448 | 0.0 | 0.05 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.85453 | 0.85453 | 0.85453 | 0.0 | 0.66 Other | | 0.01938 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 413026 ave 413026 max 413026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 413026 Ave neighs/atom = 103.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11504.919 -11504.919 -11670.925 -11670.925 321.14924 321.14924 68609.571 68609.571 1044.8979 1044.8979 4000 -11510.57 -11510.57 -11673.405 -11673.405 315.01425 315.01425 68672.427 68672.427 -138.96843 -138.96843 Loop time of 126.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.683 ns/day, 35.157 hours/ns, 7.901 timesteps/s 21.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.68 | 125.68 | 125.68 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1875 | 0.1875 | 0.1875 | 0.0 | 0.15 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.63692 | 0.63692 | 0.63692 | 0.0 | 0.50 Other | | 0.05841 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415850 ave 415850 max 415850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415850 Ave neighs/atom = 103.963 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11510.57 -11510.57 -11673.405 -11673.405 315.01425 315.01425 68672.427 68672.427 -138.96843 -138.96843 5000 -11510.553 -11510.553 -11673.766 -11673.766 315.74755 315.74755 68685.114 68685.114 -396.8606 -396.8606 Loop time of 128.042 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.567 hours/ns, 7.810 timesteps/s 21.6% CPU use with 1 MPI tasks x 1 OpenMP threadMPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.46 | 128.46 | 128.46 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37878 | 0.37878 | 0.37878 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.68956 | 0.68956 | 0.68956 | 0.0 | 0.53 Other | | 0.09521 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418412 ave 418412 max 418412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418412 Ave neighs/atom = 104.603 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 271.774407343989, Press = -134.583816094778 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11553.827 -11553.827 -11693.828 -11693.828 270.84122 270.84122 68533.878 68533.878 -971.82916 -971.82916 6000 -11551.998 -11551.998 -11694.259 -11694.259 275.212 275.212 68503.318 68503.318 -587.87225 -587.87225 Loop time of 127.935 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.537 hours/ns, 7.816 timesteps/s 21.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.19 | 127.19 | 127.19 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067054 | 0.067054 | 0.067054 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.65999 | 0.65999 | 0.65999 | 0.0 | 0.52 Other | | 0.01966 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416008 ave 416008 max 416008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416008 Ave neighs/atom = 104.002 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.271834235755, Press = -9.20347974735599 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11551.998 -11551.998 -11694.259 -11694.259 275.212 275.212 68503.318 68503.318 -587.87225 -587.87225 7000 -11556.385 -11556.385 -11695.532 -11695.532 269.18785 269.18785 68486.29 68486.29 -521.70107 -521.70107 Loop time of 127.363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.378 hours/ns, 7.852 timesteps/s 21.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.22 | 126.22 | 126.22 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18783 | 0.18783 | 0.18783 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.80029 | 0.80029 | 0.80029 | 0.0 | 0.63 Other | | 0.1559 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416416 ave 416416 max 416416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416416 Ave neighs/atom = 104.104 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.10800690217, Press = 11.0630836758498 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11556.385 -11556.385 -11695.532 -11695.532 269.18785 269.18785 68486.29 68486.29 -521.70107 -521.70107 8000 -11550.459 -11550.459 -11693.051 -11693.051 275.8544 275.8544 68416.798 68416.798 811.89036 811.89036 Loop time of 123.841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.698 ns/day, 34.400 hours/ns, 8.075 timesteps/s 21.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.07 | 123.07 | 123.07 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15724 | 0.15724 | 0.15724 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54987 | 0.54987 | 0.54987 | 0.0 | 0.44 Other | | 0.0594 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416640 ave 416640 max 416640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416640 Ave neighs/atom = 104.16 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.104017853129, Press = 10.04464664141 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11550.459 -11550.459 -11693.051 -11693.051 275.8544 275.8544 68416.798 68416.798 811.89036 811.89036 9000 -11554.239 -11554.239 -11693.597 -11693.597 269.59884 269.59884 68408.69 68408.69 826.64052 826.64052 Loop time of 124.746 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.652 hours/ns, 8.016 timesteps/s 21.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.85 | 123.85 | 123.85 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13834 | 0.13834 | 0.13834 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.69861 | 0.69861 | 0.69861 | 0.0 | 0.56 Other | | 0.05961 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418334 ave 418334 max 418334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418334 Ave neighs/atom = 104.584 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 272.892386125151, Press = -1.1928001052202 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11554.239 -11554.239 -11693.597 -11693.597 269.59884 269.59884 68408.69 68408.69 826.64052 826.64052 10000 -11548.652 -11548.652 -11693.617 -11693.617 280.44432 280.44432 68446.517 68446.517 399.87484 399.87484 Loop time of 124.724 on 1 procs for 1000 steps with 4000 atoms Performance: 0.693 ns/day, 34.646 hours/ns, 8.018 timesteps/s 21.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.72 | 123.72 | 123.72 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25676 | 0.25676 | 0.25676 | 0.0 | 0.21 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.69756 | 0.69756 | 0.69756 | 0.0 | 0.56 Other | | 0.0494 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418454 ave 418454 max 418454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418454 Ave neighs/atom = 104.614 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.035047279271, Press = 0.791113231297491 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11548.652 -11548.652 -11693.617 -11693.617 280.44432 280.44432 68446.517 68446.517 399.87484 399.87484 11000 -11554.415 -11554.415 -11695.714 -11695.714 273.35226 273.35226 68392.458 68392.458 862.47096 862.47096 Loop time of 123.972 on 1 procs for 1000 steps with 4000 atoms Performance: 0.697 ns/day, 34.437 hours/ns, 8.066 timesteps/s 21.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.86 | 122.86 | 122.86 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14365 | 0.14365 | 0.14365 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.87381 | 0.87381 | 0.87381 | 0.0 | 0.70 Other | | 0.09088 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417896 ave 417896 max 417896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417896 Ave neighs/atom = 104.474 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.233036014796, Press = -2.63334720880209 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11554.415 -11554.415 -11695.714 -11695.714 273.35226 273.35226 68392.458 68392.458 862.47096 862.47096 12000 -11549.104 -11549.104 -11690.479 -11690.479 273.49941 273.49941 68575.3 68575.3 -1171.9806 -1171.9806 Loop time of 124.824 on 1 procs for 1000 steps with 4000 atoms Performance: 0.692 ns/day, 34.673 hours/ns, 8.011 timesteps/s 21.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.75 | 123.75 | 123.75 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29764 | 0.29764 | 0.29764 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.68115 | 0.68115 | 0.68115 | 0.0 | 0.55 Other | | 0.1001 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418888 ave 418888 max 418888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418888 Ave neighs/atom = 104.722 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.316837507773, Press = -4.10101490882607 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11549.104 -11549.104 -11690.479 -11690.479 273.49941 273.49941 68575.3 68575.3 -1171.9806 -1171.9806 13000 -11549.693 -11549.693 -11693.816 -11693.816 278.81609 278.81609 68439.941 68439.941 419.65357 419.65357 Loop time of 115.912 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.198 hours/ns, 8.627 timesteps/s 23.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.03 | 115.03 | 115.03 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066307 | 0.066307 | 0.066307 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.72757 | 0.72757 | 0.72757 | 0.0 | 0.63 Other | | 0.08955 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415236 ave 415236 max 415236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415236 Ave neighs/atom = 103.809 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36240558936, Press = 0.963428782933078 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11549.693 -11549.693 -11693.816 -11693.816 278.81609 278.81609 68439.941 68439.941 419.65357 419.65357 14000 -11552.872 -11552.872 -11692.932 -11692.932 270.95584 270.95584 68586.301 68586.301 -1672.9178 -1672.9178 Loop time of 113.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.608 hours/ns, 8.788 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.65 | 112.65 | 112.65 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20725 | 0.20725 | 0.20725 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.84881 | 0.84881 | 0.84881 | 0.0 | 0.75 Other | | 0.07955 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417940 ave 417940 max 417940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417940 Ave neighs/atom = 104.485 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.518935978704, Press = -1.20334478945919 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11552.872 -11552.872 -11692.932 -11692.932 270.95584 270.95584 68586.301 68586.301 -1672.9178 -1672.9178 15000 -11555.216 -11555.216 -11696.577 -11696.577 273.47316 273.47316 68397.748 68397.748 612.64134 612.64134 Loop time of 111.694 on 1 procs for 1000 steps with 4000 atoms Performance: 0.774 ns/day, 31.026 hours/ns, 8.953 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.96 | 110.96 | 110.96 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21749 | 0.21749 | 0.21749 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49943 | 0.49943 | 0.49943 | 0.0 | 0.45 Other | | 0.01957 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 414570 ave 414570 max 414570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 414570 Ave neighs/atom = 103.642 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.486389861005, Press = -0.864836419986174 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11555.216 -11555.216 -11696.577 -11696.577 273.47316 273.47316 68397.748 68397.748 612.64134 612.64134 16000 -11549.206 -11549.206 -11692.22 -11692.22 276.66935 276.66935 68537.089 68537.089 -837.97226 -837.97226 Loop time of 110.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.655 hours/ns, 9.062 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.59 | 109.59 | 109.59 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037271 | 0.037271 | 0.037271 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.63892 | 0.63892 | 0.63892 | 0.0 | 0.58 Other | | 0.08944 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418598 ave 418598 max 418598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418598 Ave neighs/atom = 104.65 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.576806150042, Press = -1.65266266087022 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11549.206 -11549.206 -11692.22 -11692.22 276.66935 276.66935 68537.089 68537.089 -837.97226 -837.97226 17000 -11556.418 -11556.418 -11696.931 -11696.931 271.83206 271.83206 68412.542 68412.542 401.39404 401.39404 Loop time of 108.007 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 30.002 hours/ns, 9.259 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.84 | 106.84 | 106.84 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087064 | 0.087064 | 0.087064 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.90055 | 0.90055 | 0.90055 | 0.0 | 0.83 Other | | 0.1799 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415736 ave 415736 max 415736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415736 Ave neighs/atom = 103.934 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.576075175573, Press = 2.62275193276828 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11556.418 -11556.418 -11696.931 -11696.931 271.83206 271.83206 68412.542 68412.542 401.39404 401.39404 18000 -11553.101 -11553.101 -11693.852 -11693.852 272.29081 272.29081 68416.466 68416.466 690.86778 690.86778 Loop time of 108.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.150 hours/ns, 9.213 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.67 | 107.67 | 107.67 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15749 | 0.15749 | 0.15749 | 0.0 | 0.15 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.69973 | 0.69973 | 0.69973 | 0.0 | 0.64 Other | | 0.01938 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418388 ave 418388 max 418388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418388 Ave neighs/atom = 104.597 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.45923157963, Press = -1.02801010838339 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11553.101 -11553.101 -11693.852 -11693.852 272.29081 272.29081 68416.466 68416.466 690.86778 690.86778 19000 -11557.386 -11557.386 -11698.379 -11698.379 272.76042 272.76042 68473.907 68473.907 -668.21353 -668.21353 Loop time of 107.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.806 ns/day, 29.782 hours/ns, 9.327 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.4 | 106.4 | 106.4 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087179 | 0.087179 | 0.087179 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57928 | 0.57928 | 0.57928 | 0.0 | 0.54 Other | | 0.1495 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418670 ave 418670 max 418670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418670 Ave neighs/atom = 104.668 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.387810228128, Press = -0.918760945889241 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11557.386 -11557.386 -11698.379 -11698.379 272.76042 272.76042 68473.907 68473.907 -668.21353 -668.21353 20000 -11549.04 -11549.04 -11694.791 -11694.791 281.96403 281.96403 68518.832 68518.832 -806.36177 -806.36177 Loop time of 106.281 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.522 hours/ns, 9.409 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.14 | 105.14 | 105.14 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1868 | 0.1868 | 0.1868 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.72767 | 0.72767 | 0.72767 | 0.0 | 0.68 Other | | 0.2294 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416368 ave 416368 max 416368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416368 Ave neighs/atom = 104.092 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.315658774599, Press = -0.64376459923764 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11549.04 -11549.04 -11694.791 -11694.791 281.96403 281.96403 68518.832 68518.832 -806.36177 -806.36177 21000 -11555.405 -11555.405 -11694.598 -11694.598 269.27855 269.27855 68492.377 68492.377 -519.70659 -519.70659 Loop time of 107.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.893 hours/ns, 9.292 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.86 | 106.86 | 106.86 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18705 | 0.18705 | 0.18705 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48834 | 0.48834 | 0.48834 | 0.0 | 0.45 Other | | 0.07944 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415866 ave 415866 max 415866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415866 Ave neighs/atom = 103.966 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.341123586478, Press = 0.964026234506669 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11555.405 -11555.405 -11694.598 -11694.598 269.27855 269.27855 68492.377 68492.377 -519.70659 -519.70659 22000 -11556.289 -11556.289 -11697.664 -11697.664 273.49955 273.49955 68329.708 68329.708 1493.1952 1493.1952 Loop time of 104.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.164 hours/ns, 9.525 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.09 | 104.09 | 104.09 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14721 | 0.14721 | 0.14721 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.64798 | 0.64798 | 0.64798 | 0.0 | 0.62 Other | | 0.09947 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416612 ave 416612 max 416612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416612 Ave neighs/atom = 104.153 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.338451413562, Press = 1.49982185969507 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11556.289 -11556.289 -11697.664 -11697.664 273.49955 273.49955 68329.708 68329.708 1493.1952 1493.1952 23000 -11550.948 -11550.948 -11692.144 -11692.144 273.15428 273.15428 68468.243 68468.243 134.75623 134.75623 Loop time of 106.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.552 hours/ns, 9.400 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.52 | 105.52 | 105.52 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097656 | 0.097656 | 0.097656 | 0.0 | 0.09 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.69908 | 0.69908 | 0.69908 | 0.0 | 0.66 Other | | 0.06947 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 419932 ave 419932 max 419932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 419932 Ave neighs/atom = 104.983 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.280680160994, Press = -1.19076664210306 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11550.948 -11550.948 -11692.144 -11692.144 273.15428 273.15428 68468.243 68468.243 134.75623 134.75623 24000 -11556.514 -11556.514 -11698.299 -11698.299 274.29286 274.29286 68471.603 68471.603 -617.53943 -617.53943 Loop time of 106.373 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.548 hours/ns, 9.401 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.44 | 105.44 | 105.44 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12741 | 0.12741 | 0.12741 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.72942 | 0.72942 | 0.72942 | 0.0 | 0.69 Other | | 0.07965 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420580 ave 420580 max 420580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420580 Ave neighs/atom = 105.145 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.992856046929, Press = -1.29345388328608 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11571.335 -11571.335 -11703.595 -11703.595 255.86745 255.86745 68369.921 68369.921 30.014994 30.014994 25000 -11577.256 -11577.256 -11706.843 -11706.843 250.69417 250.69417 68390.549 68390.549 -684.99636 -684.99636 Loop time of 101.028 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.063 hours/ns, 9.898 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.17 | 100.17 | 100.17 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12736 | 0.12736 | 0.12736 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.70916 | 0.70916 | 0.70916 | 0.0 | 0.70 Other | | 0.01922 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418864 ave 418864 max 418864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418864 Ave neighs/atom = 104.716 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.007734254006, Press = -1.4021237116504 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11577.256 -11577.256 -11706.843 -11706.843 250.69417 250.69417 68390.549 68390.549 -684.99636 -684.99636 26000 -11570.942 -11570.942 -11703.176 -11703.176 255.8165 255.8165 68387.404 68387.404 -98.536021 -98.536021 Loop time of 101.721 on 1 procs for 1000 steps with 4000 atoms Performance: 0.849 ns/day, 28.256 hours/ns, 9.831 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.86 | 100.86 | 100.86 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20746 | 0.20746 | 0.20746 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55887 | 0.55887 | 0.55887 | 0.0 | 0.55 Other | | 0.09935 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 417974 ave 417974 max 417974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 417974 Ave neighs/atom = 104.493 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.057626802143, Press = -1.16948503810387 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11570.942 -11570.942 -11703.176 -11703.176 255.8165 255.8165 68387.404 68387.404 -98.536021 -98.536021 27000 -11572.551 -11572.551 -11705.681 -11705.681 257.54817 257.54817 68433.592 68433.592 -1095.3933 -1095.3933 Loop time of 100.933 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.037 hours/ns, 9.908 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.25 | 100.25 | 100.25 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16104 | 0.16104 | 0.16104 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43855 | 0.43855 | 0.43855 | 0.0 | 0.43 Other | | 0.07936 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418372 ave 418372 max 418372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418372 Ave neighs/atom = 104.593 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.051478330135, Press = -0.972243515176665 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11572.551 -11572.551 -11705.681 -11705.681 257.54817 257.54817 68433.592 68433.592 -1095.3933 -1095.3933 28000 -11577.976 -11577.976 -11709.547 -11709.547 254.53386 254.53386 68415.678 68415.678 -1274.9742 -1274.9742 Loop time of 101.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.850 ns/day, 28.224 hours/ns, 9.842 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.92 | 100.92 | 100.92 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06654 | 0.06654 | 0.06654 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53791 | 0.53791 | 0.53791 | 0.0 | 0.53 Other | | 0.07912 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416952 ave 416952 max 416952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416952 Ave neighs/atom = 104.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.009612240024, Press = -2.74499405093141 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11577.976 -11577.976 -11709.547 -11709.547 254.53386 254.53386 68415.678 68415.678 -1274.9742 -1274.9742 29000 -11569.281 -11569.281 -11701.384 -11701.384 255.56247 255.56247 68504.137 68504.137 -1583.7982 -1583.7982 Loop time of 102.342 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.428 hours/ns, 9.771 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.28 | 101.28 | 101.28 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20771 | 0.20771 | 0.20771 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.8012 | 0.8012 | 0.8012 | 0.0 | 0.78 Other | | 0.04941 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416998 ave 416998 max 416998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416998 Ave neighs/atom = 104.249 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.056957899199, Press = -0.86388144214505 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11569.281 -11569.281 -11701.384 -11701.384 255.56247 255.56247 68504.137 68504.137 -1583.7982 -1583.7982 30000 -11578.311 -11578.311 -11706.365 -11706.365 247.73029 247.73029 68387.95 68387.95 -585.87241 -585.87241 Loop time of 110.801 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.778 hours/ns, 9.025 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110 | 110 | 110 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21703 | 0.21703 | 0.21703 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4678 | 0.4678 | 0.4678 | 0.0 | 0.42 Other | | 0.1192 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 415438 ave 415438 max 415438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 415438 Ave neighs/atom = 103.859 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.07187915358, Press = -0.449245182073534 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11578.311 -11578.311 -11706.365 -11706.365 247.73029 247.73029 68387.95 68387.95 -585.87241 -585.87241 31000 -11573.905 -11573.905 -11705.126 -11705.126 253.85709 253.85709 68419.889 68419.889 -841.67004 -841.67004 Loop time of 114.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.757 ns/day, 31.706 hours/ns, 8.761 timesteps/s 23.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.38 | 113.38 | 113.38 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10697 | 0.10697 | 0.10697 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.62974 | 0.62974 | 0.62974 | 0.0 | 0.55 Other | | 0.01918 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 418288 ave 418288 max 418288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 418288 Ave neighs/atom = 104.572 Neighbor list builds = 0 Dangerous builds = 0 68354.825892245 LAMMPS calculation completed