LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000303984 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) Initial system volume: 30987.6314776899 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 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) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13437.025 -13437.025 -13507.605 -13507.605 273.15 273.15 30987.631 30987.631 2432.8518 2432.8518 1000 -13367.306 -13367.306 -13436.724 -13436.724 268.65646 268.65646 31149.417 31149.417 -1769.7152 -1769.7152 Loop time of 28.2746 on 1 procs for 1000 steps with 2000 atoms Performance: 3.056 ns/day, 7.854 hours/ns, 35.367 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.025 | 28.025 | 28.025 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074686 | 0.074686 | 0.074686 | 0.0 | 0.26 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.57 Other | | 0.01407 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 820000 ave 820000 max 820000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820000 Ave neighs/atom = 410 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13367.306 -13367.306 -13436.724 -13436.724 268.65646 268.65646 31149.417 31149.417 -1769.7152 -1769.7152 2000 -13371.054 -13371.054 -13443.569 -13443.569 280.63867 280.63867 31123.018 31123.018 1470.8701 1470.8701 Loop time of 26.7731 on 1 procs for 1000 steps with 2000 atoms Performance: 3.227 ns/day, 7.437 hours/ns, 37.351 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.448 | 26.448 | 26.448 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10965 | 0.10965 | 0.10965 | 0.0 | 0.41 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20134 | 0.20134 | 0.20134 | 0.0 | 0.75 Other | | 0.01405 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816474 ave 816474 max 816470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816390 Ave neighs/atom = 408.195 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13348.837 -13348.837 -13431.753 -13431.753 320.89334 320.89334 31183.47 31183.47 -2192.6319 -2192.6319 3000 -13377.539 -13377.539 -13459.792 -13459.792 318.32774 318.32774 31206.868 31206.868 -2075.4466 -2075.4466 Loop time of 26.7462 on 1 procs for 1000 steps with 2000 atoms Performance: 3.230 ns/day, 7.429 hours/ns, 37.389 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.398 | 26.398 | 26.398 | 0.0 | 98.70 Neigh | 0.083624 | 0.083624 | 0.083624 | 0.0 | 0.31 Comm | 0.08988 | 0.08988 | 0.08988 | 0.0 | 0.34 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14079 | 0.14079 | 0.14079 | 0.0 | 0.53 Other | | 0.03399 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815504 ave 815504 max 815504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815504 Ave neighs/atom = 407.752 Neighbor list builds = 2 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13377.539 -13377.539 -13459.792 -13459.792 318.32774 318.32774 31206.868 31206.868 -2075.4466 -2075.4466 4000 -13383.264 -13383.264 -13460.025 -13460.025 297.07076 297.07076 31196.513 31196.513 -952.3002 -952.3002 Loop time of 26.9467 on 1 procs for 1000 steps with 2000 atoms Performance: 3.206 ns/day, 7.485 hours/ns, 37.110 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.7 | 26.7 | 26.7 | 0.0 | 99.08 Neigh | 0.04392 | 0.04392 | 0.04392 | 0.0 | 0.16 Comm | 0.048665 | 0.048665 | 0.048665 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.14069 | 0.14069 | 0.14069 | 0.0 | 0.52 Other | | 0.01374 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8455 ave 8455 max 8455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816804 ave 816804 max 816804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816804 Ave neighs/atom = 408.402 Neighbor list builds = 1 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) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13383.264 -13383.264 -13460.025 -13460.025 297.07076 297.07076 31196.513 31196.513 -952.3002 -952.3002 5000 -13378.327 -13378.327 -13457.91 -13457.91 307.99484 307.99484 31194.601 31194.601 -176.60802 -176.60802 Loop time of 24.7824 on 1 procs for 1000 steps with 2000 atoms Performance: 3.690 ns/day, 6.504 hours/ns, 42.708 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.13 | 23.13 | 23.13 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10891 | 0.10891 | 0.10891 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16169 | 0.16169 | 0.16169 | 0.0 | 0.69 Other | | 0.01422 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8498 ave 8498 max 8498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815328 ave 815328 max 815328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815328 Ave neighs/atom = 407.664 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 270.934447381078, Press = 140.964648001519 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13392.23 -13392.23 -13461.864 -13461.864 269.49449 269.49449 31182.975 31182.975 61.781709 61.781709 6000 -13396.623 -13396.623 -13465.763 -13465.763 267.57544 267.57544 31187.775 31187.775 -1067.2748 -1067.2748 Loop time of 25.0351 on 1 procs for 1000 steps with 2000 atoms Performance: 3.451 ns/day, 6.954 hours/ns, 39.944 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.748 | 24.748 | 24.748 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088313 | 0.088313 | 0.088313 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1847 | 0.1847 | 0.1847 | 0.0 | 0.74 Other | | 0.01385 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8453 ave 8453 max 8453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816338 ave 816338 max 816338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816338 Ave neighs/atom = 408.169 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.230930690356, Press = -105.369857123582 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13396.623 -13396.623 -13465.763 -13465.763 267.57544 267.57544 31187.775 31187.775 -1067.2748 -1067.2748 7000 -13394.754 -13394.754 -13466.724 -13466.724 278.53135 278.53135 31167.375 31167.375 1071.5978 1071.5978 Loop time of 26.2758 on 1 procs for 1000 steps with 2000 atoms Performance: 3.288 ns/day, 7.299 hours/ns, 38.058 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 | 26.048 | 26.048 | 26.048 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048447 | 0.048447 | 0.048447 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14506 | 0.14506 | 0.14506 | 0.0 | 0.55 Other | | 0.03458 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815386 ave 815386 max 815386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815386 Ave neighs/atom = 407.693 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.667887085892, Press = 5.72619466503554 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13394.754 -13394.754 -13466.724 -13466.724 278.53135 278.53135 31167.375 31167.375 1071.5978 1071.5978 8000 -13394.743 -13394.743 -13463.873 -13463.873 267.54201 267.54201 31176.991 31176.991 -41.927384 -41.927384 Loop time of 25.2767 on 1 procs for 1000 steps with 2000 atoms Performance: 3.418 ns/day, 7.021 hours/ns, 39.562 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.07 | 25.07 | 25.07 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048613 | 0.048613 | 0.048613 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10419 | 0.10419 | 0.10419 | 0.0 | 0.41 Other | | 0.05386 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816564 ave 816564 max 816564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816564 Ave neighs/atom = 408.282 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.956537064734, Press = -20.5073039169751 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13394.743 -13394.743 -13463.873 -13463.873 267.54201 267.54201 31176.991 31176.991 -41.927384 -41.927384 9000 -13395.835 -13395.835 -13466.85 -13466.85 274.8374 274.8374 31181.476 31181.476 -245.71781 -245.71781 Loop time of 22.6354 on 1 procs for 1000 steps with 2000 atoms Performance: 3.817 ns/day, 6.288 hours/ns, 44.179 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.429 | 22.429 | 22.429 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068232 | 0.068232 | 0.068232 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12398 | 0.12398 | 0.12398 | 0.0 | 0.55 Other | | 0.01373 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815588 ave 815588 max 815588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815588 Ave neighs/atom = 407.794 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.589049925569, Press = -4.51051729299763 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13395.835 -13395.835 -13466.85 -13466.85 274.8374 274.8374 31181.476 31181.476 -245.71781 -245.71781 10000 -13393.117 -13393.117 -13464.406 -13464.406 275.89641 275.89641 31191.442 31191.442 -1205.1526 -1205.1526 Loop time of 24.6428 on 1 procs for 1000 steps with 2000 atoms Performance: 3.506 ns/day, 6.845 hours/ns, 40.580 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.455 | 24.455 | 24.455 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068407 | 0.068407 | 0.068407 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10545 | 0.10545 | 0.10545 | 0.0 | 0.43 Other | | 0.0139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816246 ave 816246 max 816246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816246 Ave neighs/atom = 408.123 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.684066640259, Press = -13.7455708551822 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13393.117 -13393.117 -13464.406 -13464.406 275.89641 275.89641 31191.442 31191.442 -1205.1526 -1205.1526 11000 -13395.067 -13395.067 -13465.661 -13465.661 273.20564 273.20564 31158.201 31158.201 1947.8734 1947.8734 Loop time of 23.3218 on 1 procs for 1000 steps with 2000 atoms Performance: 3.705 ns/day, 6.478 hours/ns, 42.878 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.113 | 23.113 | 23.113 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070658 | 0.070658 | 0.070658 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10444 | 0.10444 | 0.10444 | 0.0 | 0.45 Other | | 0.03382 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815670 ave 815670 max 815670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815670 Ave neighs/atom = 407.835 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.157635409146, Press = -0.446185051877617 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13395.067 -13395.067 -13465.661 -13465.661 273.20564 273.20564 31158.201 31158.201 1947.8734 1947.8734 12000 -13393.833 -13393.833 -13463.293 -13463.293 268.81979 268.81979 31219.757 31219.757 -3660.166 -3660.166 Loop time of 25.2167 on 1 procs for 1000 steps with 2000 atoms Performance: 3.426 ns/day, 7.005 hours/ns, 39.656 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.99 | 24.99 | 24.99 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048437 | 0.048437 | 0.048437 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12455 | 0.12455 | 0.12455 | 0.0 | 0.49 Other | | 0.05374 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816732 ave 816732 max 816732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816732 Ave neighs/atom = 408.366 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.090511409054, Press = -14.8973068441155 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13393.833 -13393.833 -13463.293 -13463.293 268.81979 268.81979 31219.757 31219.757 -3660.166 -3660.166 13000 -13394.66 -13394.66 -13463.885 -13463.885 267.90585 267.90585 31151.378 31151.378 2804.8305 2804.8305 Loop time of 23.5162 on 1 procs for 1000 steps with 2000 atoms Performance: 3.674 ns/day, 6.532 hours/ns, 42.524 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.269 | 23.269 | 23.269 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048401 | 0.048401 | 0.048401 | 0.0 | 0.21 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18468 | 0.18468 | 0.18468 | 0.0 | 0.79 Other | | 0.0137 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814478 ave 814478 max 814478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814478 Ave neighs/atom = 407.239 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 274.108998306617, Press = 0.173908389158962 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13394.66 -13394.66 -13463.885 -13463.885 267.90585 267.90585 31151.378 31151.378 2804.8305 2804.8305 14000 -13395.703 -13395.703 -13463.696 -13463.696 263.14277 263.14277 31201.088 31201.088 -1816.8192 -1816.8192 Loop time of 23.786 on 1 procs for 1000 steps with 2000 atoms Performance: 3.632 ns/day, 6.607 hours/ns, 42.041 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.579 | 23.579 | 23.579 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068775 | 0.068775 | 0.068775 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12453 | 0.12453 | 0.12453 | 0.0 | 0.52 Other | | 0.01383 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816682 ave 816682 max 816682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816682 Ave neighs/atom = 408.341 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.878432821576, Press = -8.41274452845706 Setting up Verlet run ... Unit style : metal Current step : 14000 Time s : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13405.686 -13405.686 -13470.059 -13470.059 249.13147 249.13147 31182.143 31182.143 -1063.0501 -1063.0501 15000 -13404.191 -13404.191 -13470.257 -13470.257 255.68104 255.68104 31184.083 31184.083 -1166.4159 -1166.4159 Loop time of 24.3324 on 1 procs for 1000 steps with 2000 atoms Performance: 3.551 ns/day, 6.759 hours/ns, 41.098 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.125 | 24.125 | 24.125 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068515 | 0.068515 | 0.068515 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10558 | 0.10558 | 0.10558 | 0.0 | 0.43 Other | | 0.03373 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815656 ave 815656 max 815656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815656 Ave neighs/atom = 407.828 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.646663568877, Press = 4.88740029445093 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13404.191 -13404.191 -13470.257 -13470.257 255.68104 255.68104 31184.083 31184.083 -1166.4159 -1166.4159 16000 -13406.442 -13406.442 -13471.044 -13471.044 250.01446 250.01446 31142.603 31142.603 2370.1316 2370.1316 Loop time of 25.899 on 1 procs for 1000 steps with 2000 atoms Performance: 3.336 ns/day, 7.194 hours/ns, 38.612 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.67 | 25.67 | 25.67 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068463 | 0.068463 | 0.068463 | 0.0 | 0.26 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14651 | 0.14651 | 0.14651 | 0.0 | 0.57 Other | | 0.01375 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816304 ave 816304 max 816304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816304 Ave neighs/atom = 408.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.743204564575, Press = 5.71445233662591 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13406.442 -13406.442 -13471.044 -13471.044 250.01446 250.01446 31142.603 31142.603 2370.1316 2370.1316 17000 -13405.734 -13405.734 -13471.484 -13471.484 254.46058 254.46058 31152.938 31152.938 1555.1017 1555.1017 Loop time of 23.6507 on 1 procs for 1000 steps with 2000 atoms Performance: 3.653 ns/day, 6.570 hours/ns, 42.282 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.387 | 23.387 | 23.387 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06847 | 0.06847 | 0.06847 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18108 | 0.18108 | 0.18108 | 0.0 | 0.77 Other | | 0.01377 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817198 ave 817198 max 817198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817198 Ave neighs/atom = 408.599 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.696228335509, Press = 0.303570125633723 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13405.734 -13405.734 -13471.484 -13471.484 254.46058 254.46058 31152.938 31152.938 1555.1017 1555.1017 18000 -13407.896 -13407.896 -13472.465 -13472.465 249.8883 249.8883 31158.443 31158.443 840.86393 840.86393 Loop time of 24.3221 on 1 procs for 1000 steps with 2000 atoms Performance: 3.552 ns/day, 6.756 hours/ns, 41.115 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.095 | 24.095 | 24.095 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088606 | 0.088606 | 0.088606 | 0.0 | 0.36 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.12467 | 0.12467 | 0.12467 | 0.0 | 0.51 Other | | 0.014 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816472 ave 816472 max 816472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816472 Ave neighs/atom = 408.236 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.793533691669, Press = -1.98066521584195 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13407.896 -13407.896 -13472.465 -13472.465 249.8883 249.8883 31158.443 31158.443 840.86393 840.86393 19000 -13407.716 -13407.716 -13471.176 -13471.176 245.59783 245.59783 31164.582 31164.582 275.10727 275.10727 Loop time of 26.0563 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.238 hours/ns, 38.378 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.809 | 25.809 | 25.809 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088614 | 0.088614 | 0.088614 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12484 | 0.12484 | 0.12484 | 0.0 | 0.48 Other | | 0.0339 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816514 ave 816514 max 816514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816514 Ave neighs/atom = 408.257 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.806793157809, Press = -1.2662575595578 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13407.716 -13407.716 -13471.176 -13471.176 245.59783 245.59783 31164.582 31164.582 275.10727 275.10727 20000 -13404.635 -13404.635 -13471.721 -13471.721 259.62967 259.62967 31190.675 31190.675 -1841.4195 -1841.4195 Loop time of 23.5461 on 1 procs for 1000 steps with 2000 atoms Performance: 3.669 ns/day, 6.541 hours/ns, 42.470 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.309 | 23.309 | 23.309 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11854 | 0.11854 | 0.11854 | 0.0 | 0.50 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.084659 | 0.084659 | 0.084659 | 0.0 | 0.36 Other | | 0.03392 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816198 ave 816198 max 816198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816198 Ave neighs/atom = 408.099 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.724688154312, Press = -2.16428221250976 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13404.635 -13404.635 -13471.721 -13471.721 259.62967 259.62967 31190.675 31190.675 -1841.4195 -1841.4195 21000 -13408.181 -13408.181 -13472.001 -13472.001 246.99252 246.99252 31185.434 31185.434 -1737.1387 -1737.1387 Loop time of 25.0837 on 1 procs for 1000 steps with 2000 atoms Performance: 3.444 ns/day, 6.968 hours/ns, 39.867 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.826 | 24.826 | 24.826 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068791 | 0.068791 | 0.068791 | 0.0 | 0.27 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.62 Other | | 0.03402 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815212 ave 815212 max 815212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815212 Ave neighs/atom = 407.606 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.713158220176, Press = 1.35999336690473 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13408.181 -13408.181 -13472.001 -13472.001 246.99252 246.99252 31185.434 31185.434 -1737.1387 -1737.1387 22000 -13404.498 -13404.498 -13472.919 -13472.919 264.79379 264.79379 31159.309 31159.309 821.09686 821.09686 Loop time of 21.9311 on 1 procs for 1000 steps with 2000 atoms Performance: 3.940 ns/day, 6.092 hours/ns, 45.597 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.743 | 21.743 | 21.743 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059042 | 0.059042 | 0.059042 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.11518 | 0.11518 | 0.11518 | 0.0 | 0.53 Other | | 0.0142 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8487 ave 8487 max 8487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815674 ave 815674 max 815674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815674 Ave neighs/atom = 407.837 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.705702534153, Press = 1.8862529392427 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13404.498 -13404.498 -13472.919 -13472.919 264.79379 264.79379 31159.309 31159.309 821.09686 821.09686 23000 -13407.924 -13407.924 -13472.482 -13472.482 249.84488 249.84488 31128.959 31128.959 3409.9451 3409.9451 Loop time of 21.2236 on 1 procs for 1000 steps with 2000 atoms Performance: 4.071 ns/day, 5.895 hours/ns, 47.117 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.017 | 21.017 | 21.017 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048134 | 0.048134 | 0.048134 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14446 | 0.14446 | 0.14446 | 0.0 | 0.68 Other | | 0.01383 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816954 ave 816954 max 816954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816954 Ave neighs/atom = 408.477 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.688514652257, Press = 0.101570914623009 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13407.924 -13407.924 -13472.482 -13472.482 249.84488 249.84488 31128.959 31128.959 3409.9451 3409.9451 24000 -13404.888 -13404.888 -13470.706 -13470.706 254.72475 254.72475 31151.069 31151.069 1722.4543 1722.4543 Loop time of 24.4073 on 1 procs for 1000 steps with 2000 atoms Performance: 3.540 ns/day, 6.780 hours/ns, 40.971 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.139 | 24.139 | 24.139 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088772 | 0.088772 | 0.088772 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16547 | 0.16547 | 0.16547 | 0.0 | 0.68 Other | | 0.01388 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817314 ave 817314 max 817314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817314 Ave neighs/atom = 408.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.657009604946, Press = -1.36200279373067 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13404.888 -13404.888 -13470.706 -13470.706 254.72475 254.72475 31151.069 31151.069 1722.4543 1722.4543 25000 -13406.364 -13406.364 -13471.581 -13471.581 252.39487 252.39487 31167.683 31167.683 83.187293 83.187293 Loop time of 20.0264 on 1 procs for 1000 steps with 2000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.934 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.819 | 19.819 | 19.819 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068499 | 0.068499 | 0.068499 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12474 | 0.12474 | 0.12474 | 0.0 | 0.62 Other | | 0.01376 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816832 ave 816832 max 816832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816832 Ave neighs/atom = 408.416 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.771038936262, Press = -1.32985096101469 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13406.364 -13406.364 -13471.581 -13471.581 252.39487 252.39487 31167.683 31167.683 83.187293 83.187293 26000 -13402.223 -13402.223 -13471.312 -13471.312 267.3789 267.3789 31178.78 31178.78 -735.85285 -735.85285 Loop time of 20.5035 on 1 procs for 1000 steps with 2000 atoms Performance: 4.214 ns/day, 5.695 hours/ns, 48.772 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.326 | 20.326 | 20.326 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048479 | 0.048479 | 0.048479 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.094821 | 0.094821 | 0.094821 | 0.0 | 0.46 Other | | 0.03375 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816032 ave 816032 max 816032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816032 Ave neighs/atom = 408.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.868235354055, Press = -1.53439710871253 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13402.223 -13402.223 -13471.312 -13471.312 267.3789 267.3789 31178.78 31178.78 -735.85285 -735.85285 27000 -13405.817 -13405.817 -13471.806 -13471.806 255.38303 255.38303 31204.322 31204.322 -3252.1923 -3252.1923 Loop time of 20.8687 on 1 procs for 1000 steps with 2000 atoms Performance: 4.140 ns/day, 5.797 hours/ns, 47.919 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.701 | 20.701 | 20.701 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048458 | 0.048458 | 0.048458 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10538 | 0.10538 | 0.10538 | 0.0 | 0.50 Other | | 0.01374 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8461 ave 8461 max 8461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816118 ave 816118 max 816118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816118 Ave neighs/atom = 408.059 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901755850062, Press = -1.09603365085538 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13405.817 -13405.817 -13471.806 -13471.806 255.38303 255.38303 31204.322 31204.322 -3252.1923 -3252.1923 28000 -13409.897 -13409.897 -13473.183 -13473.183 244.92223 244.92223 31188.989 31188.989 -2183.0243 -2183.0243 Loop time of 19.1308 on 1 procs for 1000 steps with 2000 atoms Performance: 4.516 ns/day, 5.314 hours/ns, 52.272 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.984 | 18.984 | 18.984 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048399 | 0.048399 | 0.048399 | 0.0 | 0.25 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.084501 | 0.084501 | 0.084501 | 0.0 | 0.44 Other | | 0.01361 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815378 ave 815378 max 815378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815378 Ave neighs/atom = 407.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.88935256044, Press = 0.499860760143403 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13409.897 -13409.897 -13473.183 -13473.183 244.92223 244.92223 31188.989 31188.989 -2183.0243 -2183.0243 29000 -13405.192 -13405.192 -13469.525 -13469.525 248.97679 248.97679 31172.971 31172.971 -161.97118 -161.97118 Loop time of 20.1849 on 1 procs for 1000 steps with 2000 atoms Performance: 4.280 ns/day, 5.607 hours/ns, 49.542 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.018 | 20.018 | 20.018 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049273 | 0.049273 | 0.049273 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.10387 | 0.10387 | 0.10387 | 0.0 | 0.51 Other | | 0.01363 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8464 ave 8464 max 8464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815384 ave 815384 max 815384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815384 Ave neighs/atom = 407.692 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.817830203293, Press = 1.0379457367749 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13405.192 -13405.192 -13469.525 -13469.525 248.97679 248.97679 31172.971 31172.971 -161.97118 -161.97118 30000 -13408.74 -13408.74 -13473.098 -13473.098 249.07243 249.07243 31152.68 31152.68 1248.5015 1248.5015 Loop time of 24.4569 on 1 procs for 1000 steps with 2000 atoms Performance: 3.533 ns/day, 6.794 hours/ns, 40.888 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.28 | 24.28 | 24.28 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048672 | 0.048672 | 0.048672 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1149 | 0.1149 | 0.1149 | 0.0 | 0.47 Other | | 0.01366 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815970 ave 815970 max 815970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815970 Ave neighs/atom = 407.985 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.760469787705, Press = 0.102814450112496 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13408.74 -13408.74 -13473.098 -13473.098 249.07243 249.07243 31152.68 31152.68 1248.5015 1248.5015 31000 -13405.442 -13405.442 -13470.746 -13470.746 252.73261 252.73261 31153.566 31153.566 1473.3256 1473.3256 Loop time of 27.0993 on 1 procs for 1000 steps with 2000 atoms Performance: 3.188 ns/day, 7.528 hours/ns, 36.901 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 | 26.874 | 26.874 | 26.874 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088688 | 0.088688 | 0.088688 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.45 Other | | 0.01399 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816650 ave 816650 max 816650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816650 Ave neighs/atom = 408.325 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.756859885184, Press = -0.955110741821052 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13405.442 -13405.442 -13470.746 -13470.746 252.73261 252.73261 31153.566 31153.566 1473.3256 1473.3256 32000 -13403.953 -13403.953 -13471.498 -13471.498 261.40463 261.40463 31167.232 31167.232 227.09305 227.09305 Loop time of 24.7124 on 1 procs for 1000 steps with 2000 atoms Performance: 3.496 ns/day, 6.865 hours/ns, 40.466 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 | 24.546 | 24.546 | 24.546 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048671 | 0.048671 | 0.048671 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10398 | 0.10398 | 0.10398 | 0.0 | 0.42 Other | | 0.0139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816392 ave 816392 max 816392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816392 Ave neighs/atom = 408.196 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.790385521833, Press = -1.11721248891935 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13403.953 -13403.953 -13471.498 -13471.498 261.40463 261.40463 31167.232 31167.232 227.09305 227.09305 33000 -13406.98 -13406.98 -13471.974 -13471.974 251.53482 251.53482 31188.623 31188.623 -1885.6033 -1885.6033 Loop time of 24.1916 on 1 procs for 1000 steps with 2000 atoms Performance: 3.571 ns/day, 6.720 hours/ns, 41.337 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.941 | 23.941 | 23.941 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048975 | 0.048975 | 0.048975 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18676 | 0.18676 | 0.18676 | 0.0 | 0.77 Other | | 0.01442 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816432 ave 816432 max 816432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816432 Ave neighs/atom = 408.216 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.887058802401, Press = -1.75260907530062 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13406.98 -13406.98 -13471.974 -13471.974 251.53482 251.53482 31188.623 31188.623 -1885.6033 -1885.6033 34000 -13404.375 -13404.375 -13470.607 -13470.607 256.32459 256.32459 31218.093 31218.093 -4415.4606 -4415.4606 Loop time of 22.4373 on 1 procs for 1000 steps with 2000 atoms Performance: 3.851 ns/day, 6.233 hours/ns, 44.569 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.211 | 22.211 | 22.211 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088638 | 0.088638 | 0.088638 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1037 | 0.1037 | 0.1037 | 0.0 | 0.46 Other | | 0.034 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815644 ave 815644 max 815644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815644 Ave neighs/atom = 407.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.938743182623, Press = 0.0561476964825018 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13404.375 -13404.375 -13470.607 -13470.607 256.32459 256.32459 31218.093 31218.093 -4415.4606 -4415.4606 35000 -13412.477 -13412.477 -13474.257 -13474.257 239.09629 239.09629 31172.383 31172.383 -833.09346 -833.09346 Loop time of 26.0249 on 1 procs for 1000 steps with 2000 atoms Performance: 3.320 ns/day, 7.229 hours/ns, 38.425 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 | 25.741 | 25.741 | 25.741 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12904 | 0.12904 | 0.12904 | 0.0 | 0.50 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.14048 | 0.14048 | 0.14048 | 0.0 | 0.54 Other | | 0.01403 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814708 ave 814708 max 814708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814708 Ave neighs/atom = 407.354 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.934323447293, Press = 1.036200520612 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13412.477 -13412.477 -13474.257 -13474.257 239.09629 239.09629 31172.383 31172.383 -833.09346 -833.09346 36000 -13406.11 -13406.11 -13473.685 -13473.685 261.52458 261.52458 31169.429 31169.429 -313.96865 -313.96865 Loop time of 24.1804 on 1 procs for 1000 steps with 2000 atoms Performance: 3.573 ns/day, 6.717 hours/ns, 41.356 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.994 | 23.994 | 23.994 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048445 | 0.048445 | 0.048445 | 0.0 | 0.20 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12379 | 0.12379 | 0.12379 | 0.0 | 0.51 Other | | 0.01391 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816038 ave 816038 max 816038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816038 Ave neighs/atom = 408.019 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.847320175508, Press = 0.254904295465468 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13406.11 -13406.11 -13473.685 -13473.685 261.52458 261.52458 31169.429 31169.429 -313.96865 -313.96865 37000 -13402.367 -13402.367 -13469.777 -13469.777 260.88399 260.88399 31156.812 31156.812 1417.5084 1417.5084 Loop time of 23.7339 on 1 procs for 1000 steps with 2000 atoms Performance: 3.640 ns/day, 6.593 hours/ns, 42.134 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.507 | 23.507 | 23.507 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08922 | 0.08922 | 0.08922 | 0.0 | 0.38 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1238 | 0.1238 | 0.1238 | 0.0 | 0.52 Other | | 0.01377 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8488 ave 8488 max 8488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816134 ave 816134 max 816134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816134 Ave neighs/atom = 408.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.909680409239, Press = 0.0182860092584135 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13402.367 -13402.367 -13469.777 -13469.777 260.88399 260.88399 31156.812 31156.812 1417.5084 1417.5084 38000 -13406.296 -13406.296 -13471.372 -13471.372 251.84855 251.84855 31162.168 31162.168 677.05843 677.05843 Loop time of 22.1452 on 1 procs for 1000 steps with 2000 atoms Performance: 3.902 ns/day, 6.151 hours/ns, 45.156 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.939 | 21.939 | 21.939 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088398 | 0.088398 | 0.088398 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084314 | 0.084314 | 0.084314 | 0.0 | 0.38 Other | | 0.03371 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816568 ave 816568 max 816568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816568 Ave neighs/atom = 408.284 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.882117057057, Press = -1.12702503193561 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13406.296 -13406.296 -13471.372 -13471.372 251.84855 251.84855 31162.168 31162.168 677.05843 677.05843 39000 -13407.197 -13407.197 -13473.117 -13473.117 255.11758 255.11758 31190.396 31190.396 -2159.7813 -2159.7813 Loop time of 23.7214 on 1 procs for 1000 steps with 2000 atoms Performance: 3.642 ns/day, 6.589 hours/ns, 42.156 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.534 | 23.534 | 23.534 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068965 | 0.068965 | 0.068965 | 0.0 | 0.29 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.10501 | 0.10501 | 0.10501 | 0.0 | 0.44 Other | | 0.0138 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816386 ave 816386 max 816386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816386 Ave neighs/atom = 408.193 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.858864290113, Press = -1.82799594790273 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13407.197 -13407.197 -13473.117 -13473.117 255.11758 255.11758 31190.396 31190.396 -2159.7813 -2159.7813 40000 -13403.815 -13403.815 -13470.987 -13470.987 259.96391 259.96391 31184.789 31184.789 -1240.3362 -1240.3362 Loop time of 23.7602 on 1 procs for 1000 steps with 2000 atoms Performance: 3.636 ns/day, 6.600 hours/ns, 42.087 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.534 | 23.534 | 23.534 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068663 | 0.068663 | 0.068663 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.1241 | 0.1241 | 0.1241 | 0.0 | 0.52 Other | | 0.03386 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815490 ave 815490 max 815490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815490 Ave neighs/atom = 407.745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.861790735783, Press = -0.180860183016732 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13403.815 -13403.815 -13470.987 -13470.987 259.96391 259.96391 31184.789 31184.789 -1240.3362 -1240.3362 41000 -13406.526 -13406.526 -13471.823 -13471.823 252.70718 252.70718 31180.648 31180.648 -1117.6377 -1117.6377 Loop time of 24.3718 on 1 procs for 1000 steps with 2000 atoms Performance: 3.545 ns/day, 6.770 hours/ns, 41.031 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.117 | 24.117 | 24.117 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088533 | 0.088533 | 0.088533 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14989 | 0.14989 | 0.14989 | 0.0 | 0.62 Other | | 0.01629 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8474 ave 8474 max 8474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816070 ave 816070 max 816070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816070 Ave neighs/atom = 408.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.881008394194, Press = 0.0213879992983967 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13406.526 -13406.526 -13471.823 -13471.823 252.70718 252.70718 31180.648 31180.648 -1117.6377 -1117.6377 42000 -13405.011 -13405.011 -13471.145 -13471.145 255.94547 255.94547 31172.643 31172.643 -145.65897 -145.65897 Loop time of 21.6761 on 1 procs for 1000 steps with 2000 atoms Performance: 3.986 ns/day, 6.021 hours/ns, 46.134 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.509 | 21.509 | 21.509 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048585 | 0.048585 | 0.048585 | 0.0 | 0.22 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.10412 | 0.10412 | 0.10412 | 0.0 | 0.48 Other | | 0.0139 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815816 ave 815816 max 815816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815816 Ave neighs/atom = 407.908 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.95483859958, Press = 0.300003536365182 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13405.011 -13405.011 -13471.145 -13471.145 255.94547 255.94547 31172.643 31172.643 -145.65897 -145.65897 43000 -13403.913 -13403.913 -13470.251 -13470.251 256.73597 256.73597 31159.963 31159.963 999.50815 999.50815 Loop time of 22.4098 on 1 procs for 1000 steps with 2000 atoms Performance: 3.855 ns/day, 6.225 hours/ns, 44.623 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.252 | 22.252 | 22.252 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048617 | 0.048617 | 0.048617 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.095634 | 0.095634 | 0.095634 | 0.0 | 0.43 Other | | 0.01383 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816020 ave 816020 max 816020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816020 Ave neighs/atom = 408.01 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98244263014, Press = 0.639680573541491 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13403.913 -13403.913 -13470.251 -13470.251 256.73597 256.73597 31159.963 31159.963 999.50815 999.50815 44000 -13406.077 -13406.077 -13470.817 -13470.817 250.55191 250.55191 31125.336 31125.336 4103.9213 4103.9213 Loop time of 19.721 on 1 procs for 1000 steps with 2000 atoms Performance: 4.381 ns/day, 5.478 hours/ns, 50.707 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.533 | 19.533 | 19.533 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049372 | 0.049372 | 0.049372 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.12437 | 0.12437 | 0.12437 | 0.0 | 0.63 Other | | 0.01411 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816268 ave 816268 max 816268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816268 Ave neighs/atom = 408.134 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.98274607491, Press = -0.329344297588608 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13406.077 -13406.077 -13470.817 -13470.817 250.55191 250.55191 31125.336 31125.336 4103.9213 4103.9213 45000 -13408.322 -13408.322 -13473.043 -13473.043 250.4746 250.4746 31151.275 31151.275 1300.733 1300.733 Loop time of 19.8316 on 1 procs for 1000 steps with 2000 atoms Performance: 4.357 ns/day, 5.509 hours/ns, 50.425 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.666 | 19.666 | 19.666 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068327 | 0.068327 | 0.068327 | 0.0 | 0.34 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.083867 | 0.083867 | 0.083867 | 0.0 | 0.42 Other | | 0.01371 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817502 ave 817502 max 817502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817502 Ave neighs/atom = 408.751 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.967016044739, Press = -1.22016777131679 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13408.322 -13408.322 -13473.043 -13473.043 250.4746 250.4746 31151.275 31151.275 1300.733 1300.733 46000 -13406.014 -13406.014 -13470.73 -13470.73 250.4587 250.4587 31178.382 31178.382 -761.04039 -761.04039 Loop time of 16.4991 on 1 procs for 1000 steps with 2000 atoms Performance: 5.237 ns/day, 4.583 hours/ns, 60.609 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.352 | 16.352 | 16.352 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048596 | 0.048596 | 0.048596 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084506 | 0.084506 | 0.084506 | 0.0 | 0.51 Other | | 0.01369 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816500 ave 816500 max 816500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816500 Ave neighs/atom = 408.25 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.901492554695, Press = -0.742792570594779 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13406.014 -13406.014 -13470.73 -13470.73 250.4587 250.4587 31178.382 31178.382 -761.04039 -761.04039 47000 -13406.663 -13406.663 -13473.21 -13473.21 257.54544 257.54544 31196.084 31196.084 -2593.6031 -2593.6031 Loop time of 16.1811 on 1 procs for 1000 steps with 2000 atoms Performance: 5.340 ns/day, 4.495 hours/ns, 61.800 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.032 | 16.032 | 16.032 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050255 | 0.050255 | 0.050255 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084786 | 0.084786 | 0.084786 | 0.0 | 0.52 Other | | 0.01377 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815586 ave 815586 max 815586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815586 Ave neighs/atom = 407.793 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.919244884663, Press = -0.313423129823806 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13406.663 -13406.663 -13473.21 -13473.21 257.54544 257.54544 31196.084 31196.084 -2593.6031 -2593.6031 48000 -13401.895 -13401.895 -13469.771 -13469.771 262.68836 262.68836 31177.984 31177.984 -555.05028 -555.05028 Loop time of 19.7962 on 1 procs for 1000 steps with 2000 atoms Performance: 4.364 ns/day, 5.499 hours/ns, 50.515 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.571 | 19.571 | 19.571 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069279 | 0.069279 | 0.069279 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14263 | 0.14263 | 0.14263 | 0.0 | 0.72 Other | | 0.01367 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815204 ave 815204 max 815204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815204 Ave neighs/atom = 407.602 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.970755400644, Press = 0.373658882165501 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13401.895 -13401.895 -13469.771 -13469.771 262.68836 262.68836 31177.984 31177.984 -555.05028 -555.05028 49000 -13406.724 -13406.724 -13470.616 -13470.616 247.2699 247.2699 31155.747 31155.747 1363.5123 1363.5123 Loop time of 23.1132 on 1 procs for 1000 steps with 2000 atoms Performance: 3.738 ns/day, 6.420 hours/ns, 43.265 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.925 | 22.925 | 22.925 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0699 | 0.0699 | 0.0699 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10431 | 0.10431 | 0.10431 | 0.0 | 0.45 Other | | 0.01375 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815560 ave 815560 max 815560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815560 Ave neighs/atom = 407.78 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.998024066531, Press = 0.481945630519387 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13406.724 -13406.724 -13470.616 -13470.616 247.2699 247.2699 31155.747 31155.747 1363.5123 1363.5123 50000 -13408.878 -13408.878 -13473.068 -13473.068 248.42116 248.42116 31122.019 31122.019 4024.9784 4024.9784 Loop time of 22.133 on 1 procs for 1000 steps with 2000 atoms Performance: 3.904 ns/day, 6.148 hours/ns, 45.181 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.966 | 21.966 | 21.966 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069012 | 0.069012 | 0.069012 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.084435 | 0.084435 | 0.084435 | 0.0 | 0.38 Other | | 0.01373 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816862 ave 816862 max 816862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816862 Ave neighs/atom = 408.431 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.012342968362, Press = -0.411917909440913 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13408.878 -13408.878 -13473.068 -13473.068 248.42116 248.42116 31122.019 31122.019 4024.9784 4024.9784 51000 -13405.331 -13405.331 -13471.258 -13471.258 255.14675 255.14675 31171.085 31171.085 -65.473305 -65.473305 Loop time of 21.7274 on 1 procs for 1000 steps with 2000 atoms Performance: 3.977 ns/day, 6.035 hours/ns, 46.025 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.56 | 21.56 | 21.56 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048851 | 0.048851 | 0.048851 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.48 Other | | 0.01374 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817096 ave 817096 max 817096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817096 Ave neighs/atom = 408.548 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.980015724821, Press = -1.50622770111424 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13405.331 -13405.331 -13471.258 -13471.258 255.14675 255.14675 31171.085 31171.085 -65.473305 -65.473305 52000 -13408.338 -13408.338 -13472.902 -13472.902 249.86718 249.86718 31185.926 31185.926 -1791.0772 -1791.0772 Loop time of 23.0849 on 1 procs for 1000 steps with 2000 atoms Performance: 3.743 ns/day, 6.412 hours/ns, 43.318 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.918 | 22.918 | 22.918 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048697 | 0.048697 | 0.048697 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10447 | 0.10447 | 0.10447 | 0.0 | 0.45 Other | | 0.01393 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816354 ave 816354 max 816354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816354 Ave neighs/atom = 408.177 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.935164996656, Press = -0.359031170729215 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13408.338 -13408.338 -13472.902 -13472.902 249.86718 249.86718 31185.926 31185.926 -1791.0772 -1791.0772 53000 -13405.131 -13405.131 -13469.071 -13469.071 247.45215 247.45215 31185.813 31185.813 -1165.3456 -1165.3456 Loop time of 22.129 on 1 procs for 1000 steps with 2000 atoms Performance: 3.904 ns/day, 6.147 hours/ns, 45.190 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.821 | 21.821 | 21.821 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068659 | 0.068659 | 0.068659 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18502 | 0.18502 | 0.18502 | 0.0 | 0.84 Other | | 0.05399 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815726 ave 815726 max 815726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815726 Ave neighs/atom = 407.863 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.914518888375, Press = 0.0599797054585776 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13405.131 -13405.131 -13469.071 -13469.071 247.45215 247.45215 31185.813 31185.813 -1165.3456 -1165.3456 54000 -13408.452 -13408.452 -13471.854 -13471.854 245.37226 245.37226 31177.548 31177.548 -799.42705 -799.42705 Loop time of 21.8375 on 1 procs for 1000 steps with 2000 atoms Performance: 3.957 ns/day, 6.066 hours/ns, 45.793 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.67 | 21.67 | 21.67 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0689 | 0.0689 | 0.0689 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.084691 | 0.084691 | 0.084691 | 0.0 | 0.39 Other | | 0.01386 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815598 ave 815598 max 815598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815598 Ave neighs/atom = 407.799 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.877055928881, Press = 0.609445594666144 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13408.452 -13408.452 -13471.854 -13471.854 245.37226 245.37226 31177.548 31177.548 -799.42705 -799.42705 55000 -13407.036 -13407.036 -13471.131 -13471.131 248.05569 248.05569 31153.64 31153.64 1320.8039 1320.8039 Loop time of 23.1677 on 1 procs for 1000 steps with 2000 atoms Performance: 3.729 ns/day, 6.435 hours/ns, 43.163 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.961 | 22.961 | 22.961 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068931 | 0.068931 | 0.068931 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12422 | 0.12422 | 0.12422 | 0.0 | 0.54 Other | | 0.01379 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816044 ave 816044 max 816044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816044 Ave neighs/atom = 408.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.905260471619, Press = 0.751765241687564 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13407.036 -13407.036 -13471.131 -13471.131 248.05569 248.05569 31153.64 31153.64 1320.8039 1320.8039 56000 -13404.752 -13404.752 -13470.493 -13470.493 254.42609 254.42609 31127.679 31127.679 4041.5394 4041.5394 Loop time of 18.8073 on 1 procs for 1000 steps with 2000 atoms Performance: 4.594 ns/day, 5.224 hours/ns, 53.171 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.621 | 18.621 | 18.621 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08829 | 0.08829 | 0.08829 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084385 | 0.084385 | 0.084385 | 0.0 | 0.45 Other | | 0.0139 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816380 ave 816380 max 816380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816380 Ave neighs/atom = 408.19 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.932732551959, Press = 0.144520779693853 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13404.752 -13404.752 -13470.493 -13470.493 254.42609 254.42609 31127.679 31127.679 4041.5394 4041.5394 57000 -13404.659 -13404.659 -13470.356 -13470.356 254.25159 254.25159 31155.91 31155.91 1300.6655 1300.6655 Loop time of 19.2251 on 1 procs for 1000 steps with 2000 atoms Performance: 4.494 ns/day, 5.340 hours/ns, 52.015 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.059 | 19.059 | 19.059 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04837 | 0.04837 | 0.04837 | 0.0 | 0.25 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10429 | 0.10429 | 0.10429 | 0.0 | 0.54 Other | | 0.0138 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 817630 ave 817630 max 817630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 817630 Ave neighs/atom = 408.815 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 252.927827201893, Press = -0.749183549320806 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13404.659 -13404.659 -13470.356 -13470.356 254.25159 254.25159 31155.91 31155.91 1300.6655 1300.6655 58000 -13406.705 -13406.705 -13471.446 -13471.446 250.55307 250.55307 31169.926 31169.926 -115.51843 -115.51843 Loop time of 19.4666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.438 ns/day, 5.407 hours/ns, 51.370 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.25 | 19.25 | 19.25 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068326 | 0.068326 | 0.068326 | 0.0 | 0.35 O 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.085061 | 0.085061 | 0.085061 | 0.0 | 0.42 Other | | 0.01391 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8469 ave 8469 max 8469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815080 ave 815080 max 815080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815080 Ave neighs/atom = 407.54 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.446403152099, Press = -1.17232111403998 Setting up Verlet run ... Unit style : metal Current step : 58000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13392.826 -13392.826 -13462.564 -13462.564 269.89194 269.89194 31168.761 31168.761 1366.1019 1366.1019 59000 -13395.125 -13395.125 -13465.184 -13465.184 271.13572 271.13572 31190.259 31190.259 -799.67996 -799.67996 Loop time of 21.1653 on 1 procs for 1000 steps with 2000 atoms Performance: 4.082 ns/day, 5.879 hours/ns, 47.247 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.018 | 21.018 | 21.018 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048669 | 0.048669 | 0.048669 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084321 | 0.084321 | 0.084321 | 0.0 | 0.40 Other | | 0.01384 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816006 ave 816006 max 816006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816006 Ave neighs/atom = 408.003 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423343584693, Press = -0.726950860789617 Setting up Verlet run ... Unit style : metal Current step : 59000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13395.125 -13395.125 -13465.184 -13465.184 271.13572 271.13572 31190.259 31190.259 -799.67996 -799.67996 60000 -13397.297 -13397.297 -13468.087 -13468.087 273.96397 273.96397 31161.522 31161.522 1358.5174 1358.5174 Loop time of 18.2505 on 1 procs for 1000 steps with 2000 atoms Performance: 4.734 ns/day, 5.070 hours/ns, 54.793 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.084 | 18.084 | 18.084 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048431 | 0.048431 | 0.048431 | 0.0 | 0.27 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.084088 | 0.084088 | 0.084088 | 0.0 | 0.46 Other | | 0.03381 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815578 ave 815578 max 815578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815578 Ave neighs/atom = 407.789 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.403928904296, Press = -1.05750535524867 Setting up Verlet run ... Unit style : metal Current step : 60000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13397.297 -13397.297 -13468.087 -13468.087 273.96397 273.96397 31161.522 31161.522 1358.5174 1358.5174 61000 -13394.484 -13394.484 -13466.412 -13466.412 278.37052 278.37052 31199.614 31199.614 -1903.8702 -1903.8702 Loop time of 19.2229 on 1 procs for 1000 steps with 2000 atoms Performance: 4.495 ns/day, 5.340 hours/ns, 52.021 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.054 | 19.054 | 19.054 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049801 | 0.049801 | 0.049801 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10547 | 0.10547 | 0.10547 | 0.0 | 0.55 Other | | 0.01389 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8472 ave 8472 max 8472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816400 ave 816400 max 816400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816400 Ave neighs/atom = 408.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.397745332965, Press = -0.0844493050006088 Setting up Verlet run ... Unit style : metal Current step : 61000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13394.484 -13394.484 -13466.412 -13466.412 278.37052 278.37052 31199.614 31199.614 -1903.8702 -1903.8702 62000 -13396.989 -13396.989 -13466.186 -13466.186 267.80117 267.80117 31171.592 31171.592 558.07241 558.07241 Loop time of 15.6462 on 1 procs for 1000 steps with 2000 atoms Performance: 5.522 ns/day, 4.346 hours/ns, 63.913 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.504 | 15.504 | 15.504 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046789 | 0.046789 | 0.046789 | 0.0 | 0.30 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.082243 | 0.082243 | 0.082243 | 0.0 | 0.53 Other | | 0.01327 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8466 ave 8466 max 8466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815208 ave 815208 max 815208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815208 Ave neighs/atom = 407.604 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.396945756933, Press = -1.76596764962959 Setting up Verlet run ... Unit style : metal Current step : 62000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13396.989 -13396.989 -13466.186 -13466.186 267.80117 267.80117 31171.592 31171.592 558.07241 558.07241 63000 -13394.943 -13394.943 -13465.412 -13465.412 272.72248 272.72248 31178.688 31178.688 30.448243 30.448243 Loop time of 15.6261 on 1 procs for 1000 steps with 2000 atoms Performance: 5.529 ns/day, 4.341 hours/ns, 63.996 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.483 | 15.483 | 15.483 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047464 | 0.047464 | 0.047464 | 0.0 | 0.30 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.081812 | 0.081812 | 0.081812 | 0.0 | 0.52 Other | | 0.01328 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816452 ave 816452 max 816452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816452 Ave neighs/atom = 408.226 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.434687778495, Press = 0.171864525222985 Setting up Verlet run ... Unit style : metal Current step : 63000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13394.943 -13394.943 -13465.412 -13465.412 272.72248 272.72248 31178.688 31178.688 30.448243 30.448243 64000 -13396.479 -13396.479 -13466.559 -13466.559 271.21755 271.21755 31181.282 31181.282 -339.35885 -339.35885 Loop time of 15.8869 on 1 procs for 1000 steps with 2000 atoms Performance: 5.438 ns/day, 4.413 hours/ns, 62.945 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.742 | 15.742 | 15.742 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048899 | 0.048899 | 0.048899 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.082389 | 0.082389 | 0.082389 | 0.0 | 0.52 Other | | 0.01358 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816008 ave 816008 max 816008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816008 Ave neighs/atom = 408.004 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.452980063103, Press = -1.35276613730176 Setting up Verlet run ... Unit style : metal Current step : 64000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13396.479 -13396.479 -13466.559 -13466.559 271.21755 271.21755 31181.282 31181.282 -339.35885 -339.35885 65000 -13395.159 -13395.159 -13467.507 -13467.507 279.99515 279.99515 31167.022 31167.022 940.1712 940.1712 Loop time of 16.3813 on 1 procs for 1000 steps with 2000 atoms Performance: 5.274 ns/day, 4.550 hours/ns, 61.045 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.236 | 16.236 | 16.236 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04851 | 0.04851 | 0.04851 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.083349 | 0.083349 | 0.083349 | 0.0 | 0.51 Other | | 0.0135 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815922 ave 815922 max 815922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815922 Ave neighs/atom = 407.961 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.450903229212, Press = -0.685640888177897 Setting up Verlet run ... Unit style : metal Current step : 65000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13395.159 -13395.159 -13467.507 -13467.507 279.99515 279.99515 31167.022 31167.022 940.1712 940.1712 66000 -13397.789 -13397.789 -13468.185 -13468.185 272.43928 272.43928 31196.19 31196.19 -1876.96 -1876.96 Loop time of 22.4213 on 1 procs for 1000 steps with 2000 atoms Performance: 3.853 ns/day, 6.228 hours/ns, 44.600 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.233 | 22.233 | 22.233 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069122 | 0.069122 | 0.069122 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.47 Other | | 0.014 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816304 ave 816304 max 816304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816304 Ave neighs/atom = 408.152 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.445354621737, Press = -0.877476923255864 Setting up Verlet run ... Unit style : metal Current step : 66000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13397.789 -13397.789 -13468.185 -13468.185 272.43928 272.43928 31196.19 31196.19 -1876.96 -1876.96 67000 -13394.952 -13394.952 -13466.233 -13466.233 275.86206 275.86206 31170.065 31170.065 814.9782 814.9782 Loop time of 21.584 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.331 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.414 | 21.414 | 21.414 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04856 | 0.04856 | 0.04856 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.50 Other | | 0.01359 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815314 ave 815314 max 815314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815314 Ave neighs/atom = 407.657 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.43788439137, Press = -0.694616250835358 Setting up Verlet run ... Unit style : metal Current step : 67000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13394.952 -13394.952 -13466.233 -13466.233 275.86206 275.86206 31170.065 31170.065 814.9782 814.9782 68000 -13396.519 -13396.519 -13467.037 -13467.037 272.91286 272.91286 31183.573 31183.573 -572.56279 -572.56279 Loop time of 22.0365 on 1 procs for 1000 steps with 2000 atoms Performance: 3.921 ns/day, 6.121 hours/ns, 45.379 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.789 | 21.789 | 21.789 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088849 | 0.088849 | 0.088849 | 0.0 | 0.40 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.1048 | 0.1048 | 0.1048 | 0.0 | 0.48 Other | | 0.05378 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816094 ave 816094 max 816094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816094 Ave neighs/atom = 408.047 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.432300869808, Press = -0.86032766899222 Setting up Verlet run ... Unit style : metal Current step : 68000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13396.519 -13396.519 -13467.037 -13467.037 272.91286 272.91286 31183.573 31183.573 -572.56279 -572.56279 69000 -13394.83 -13394.83 -13464.064 -13464.064 267.94289 267.94289 31167.369 31167.369 1276.6399 1276.6399 Loop time of 23.6929 on 1 procs for 1000 steps with 2000 atoms Performance: 3.647 ns/day, 6.581 hours/ns, 42.207 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.527 | 23.527 | 23.527 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068706 | 0.068706 | 0.068706 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083859 | 0.083859 | 0.083859 | 0.0 | 0.35 Other | | 0.01365 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815858 ave 815858 max 815858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815858 Ave neighs/atom = 407.929 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.439508387506, Press = -0.591649797204081 Setting up Verlet run ... Unit style : metal Current step : 69000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13394.83 -13394.83 -13464.064 -13464.064 267.94289 267.94289 31167.369 31167.369 1276.6399 1276.6399 70000 -13392.398 -13392.398 -13464.607 -13464.607 279.45355 279.45355 31188.416 31188.416 -704.59209 -704.59209 Loop time of 20.6852 on 1 procs for 1000 steps with 2000 atoms Performance: 4.177 ns/day, 5.746 hours/ns, 48.344 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.536 | 20.536 | 20.536 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049525 | 0.049525 | 0.049525 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085703 | 0.085703 | 0.085703 | 0.0 | 0.41 Other | | 0.0138 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8492 ave 8492 max 8492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816012 ave 816012 max 816012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816012 Ave neighs/atom = 408.006 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.46101100748, Press = -0.497657680231805 Setting up Verlet run ... Unit style : metal Current step : 70000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13392.398 -13392.398 -13464.607 -13464.607 279.45355 279.45355 31188.416 31188.416 -704.59209 -704.59209 71000 -13395.239 -13395.239 -13466.729 -13466.729 276.67347 276.67347 31182.642 31182.642 -439.14047 -439.14047 Loop time of 23.4061 on 1 procs for 1000 steps with 2000 atoms Performance: 3.691 ns/day, 6.502 hours/ns, 42.724 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.2 | 23.2 | 23.2 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068697 | 0.068697 | 0.068697 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12402 | 0.12402 | 0.12402 | 0.0 | 0.53 Other | | 0.01385 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8470 ave 8470 max 8470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815662 ave 815662 max 815662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815662 Ave neighs/atom = 407.831 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.457878527794, Press = -1.32129567695841 Setting up Verlet run ... Unit style : metal Current step : 71000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13395.239 -13395.239 -13466.729 -13466.729 276.67347 276.67347 31182.642 31182.642 -439.14047 -439.14047 72000 -13394.362 -13394.362 -13465.59 -13465.59 275.65794 275.65794 31174.268 31174.268 522.99437 522.99437 Loop time of 20.6191 on 1 procs for 1000 steps with 2000 atoms Performance: 4.190 ns/day, 5.728 hours/ns, 48.499 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.453 | 20.453 | 20.453 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068558 | 0.068558 | 0.068558 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.083988 | 0.083988 | 0.083988 | 0.0 | 0.41 Other | | 0.0138 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815536 ave 815536 max 815536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815536 Ave neighs/atom = 407.768 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.431439418568, Press = -0.276563417878206 Setting up Verlet run ... Unit style : metal Current step : 72000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13394.362 -13394.362 -13465.59 -13465.59 275.65794 275.65794 31174.268 31174.268 522.99437 522.99437 73000 -13399.36 -13399.36 -13468.129 -13468.129 266.14624 266.14624 31178.731 31178.731 -315.6577 -315.6577 Loop time of 20.8889 on 1 procs for 1000 steps with 2000 atoms Performance: 4.136 ns/day, 5.802 hours/ns, 47.872 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.703 | 20.703 | 20.703 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068453 | 0.068453 | 0.068453 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1041 | 0.1041 | 0.1041 | 0.0 | 0.50 Other | | 0.01384 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816326 ave 816326 max 816326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816326 Ave neighs/atom = 408.163 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.414779950282, Press = -1.50119378939216 Setting up Verlet run ... Unit style : metal Current step : 73000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13399.36 -13399.36 -13468.129 -13468.129 266.14624 266.14624 31178.731 31178.731 -315.6577 -315.6577 74000 -13394.051 -13394.051 -13464.927 -13464.927 274.2986 274.2986 31164.976 31164.976 1471.3808 1471.3808 Loop time of 18.1005 on 1 procs for 1000 steps with 2000 atoms Performance: 4.773 ns/day, 5.028 hours/ns, 55.247 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.934 | 17.934 | 17.934 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048543 | 0.048543 | 0.048543 | 0.0 | 0.27 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10421 | 0.10421 | 0.10421 | 0.0 | 0.58 Other | | 0.0138 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815570 ave 815570 max 815570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815570 Ave neighs/atom = 407.785 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.386132194943, Press = 0.134700187581739 Setting up Verlet run ... Unit style : metal Current step : 74000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13394.051 -13394.051 -13464.927 -13464.927 274.2986 274.2986 31164.976 31164.976 1471.3808 1471.3808 75000 -13394.372 -13394.372 -13465.248 -13465.248 274.29519 274.29519 31211.55 31211.55 -2811.2887 -2811.2887 Loop time of 16.8788 on 1 procs for 1000 steps with 2000 atoms Performance: 5.119 ns/day, 4.689 hours/ns, 59.246 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.732 | 16.732 | 16.732 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048762 | 0.048762 | 0.048762 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.0846 | 0.0846 | 0.0846 | 0.0 | 0.50 Other | | 0.01363 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8493 ave 8493 max 8493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816358 ave 816358 max 816358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816358 Ave neighs/atom = 408.179 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.377605608229, Press = -1.52850819633756 Setting up Verlet run ... Unit style : metal Current step : 75000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13394.372 -13394.372 -13465.248 -13465.248 274.29519 274.29519 31211.55 31211.55 -2811.2887 -2811.2887 76000 -13395.47 -13395.47 -13465.359 -13465.359 270.47766 270.47766 31161.314 31161.314 1654.1604 1654.1604 Loop time of 17.9951 on 1 procs for 1000 steps with 2000 atoms Performance: 4.801 ns/day, 4.999 hours/ns, 55.571 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.849 | 17.849 | 17.849 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048498 | 0.048498 | 0.048498 | 0.0 | 0.27 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.08387 | 0.08387 | 0.08387 | 0.0 | 0.47 Other | | 0.01389 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815068 ave 815068 max 815068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815068 Ave neighs/atom = 407.534 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.420660121874, Press = -0.355271042699664 Setting up Verlet run ... Unit style : metal Current step : 76000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13395.47 -13395.47 -13465.359 -13465.359 270.47766 270.47766 31161.314 31161.314 1654.1604 1654.1604 77000 -13393.508 -13393.508 -13466.282 -13466.282 281.64178 281.64178 31196.398 31196.398 -1489.9014 -1489.9014 Loop time of 17.0065 on 1 procs for 1000 steps with 2000 atoms Performance: 5.080 ns/day, 4.724 hours/ns, 58.801 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.82 | 16.82 | 16.82 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048438 | 0.048438 | 0.048438 | 0.0 | 0.28 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12439 | 0.12439 | 0.12439 | 0.0 | 0.73 Other | | 0.01386 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8486 ave 8486 max 8486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816332 ave 816332 max 816332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816332 Ave neighs/atom = 408.166 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.413767009241, Press = -1.04524936100285 Setting up Verlet run ... Unit style : metal Current step : 77000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13393.508 -13393.508 -13466.282 -13466.282 281.64178 281.64178 31196.398 31196.398 -1489.9014 -1489.9014 78000 -13396.248 -13396.248 -13465.408 -13465.408 267.65266 267.65266 31164.099 31164.099 1344.616 1344.616 Loop time of 18.5648 on 1 procs for 1000 steps with 2000 atoms Performance: 4.654 ns/day, 5.157 hours/ns, 53.865 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.376 | 18.376 | 18.376 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048635 | 0.048635 | 0.048635 | 0.0 | 0.26 Output | 1.9789e-05 | 1.9789e-05 | 1.9789e-05 | 0.0 | 0.00 Modify | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.57 Other | | 0.03383 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815378 ave 815378 max 815378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815378 Ave neighs/atom = 407.689 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.408819393986, Press = -0.451961355534463 Setting up Verlet run ... Unit style : metal Current step : 78000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13396.248 -13396.248 -13465.408 -13465.408 267.65266 267.65266 31164.099 31164.099 1344.616 1344.616 79000 -13393.59 -13393.59 -13465.953 -13465.953 280.05143 280.05143 31200.773 31200.773 -1857.2049 -1857.2049 Loop time of 17.1902 on 1 procs for 1000 steps with 2000 atoms Performance: 5.026 ns/day, 4.775 hours/ns, 58.173 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.003 | 17.003 | 17.003 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068465 | 0.068465 | 0.068465 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10511 | 0.10511 | 0.10511 | 0.0 | 0.61 Other | | 0.01373 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8485 ave 8485 max 8485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816134 ave 816134 max 816134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816134 Ave neighs/atom = 408.067 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.411732666719, Press = -1.18541073761035 Setting up Verlet run ... Unit style : metal Current step : 79000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13393.59 -13393.59 -13465.953 -13465.953 280.05143 280.05143 31200.773 31200.773 -1857.2049 -1857.2049 80000 -13397.17 -13397.17 -13467.03 -13467.03 270.36758 270.36758 31141.512 31141.512 3230.5021 3230.5021 Loop time of 18.6001 on 1 procs for 1000 steps with 2000 atoms Performance: 4.645 ns/day, 5.167 hours/ns, 53.763 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.414 | 18.414 | 18.414 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068501 | 0.068501 | 0.068501 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10363 | 0.10363 | 0.10363 | 0.0 | 0.56 Other | | 0.01362 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815584 ave 815584 max 815584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815584 Ave neighs/atom = 407.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.395363138463, Press = -0.706699690425395 Setting up Verlet run ... Unit style : metal Current step : 80000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13397.17 -13397.17 -13467.03 -13467.03 270.36758 270.36758 31141.512 31141.512 3230.5021 3230.5021 81000 -13395.368 -13395.368 -13465.72 -13465.72 272.27136 272.27136 31210.485 31210.485 -2855.1332 -2855.1332 Loop time of 17.8245 on 1 procs for 1000 steps with 2000 atoms Performance: 4.847 ns/day, 4.951 hours/ns, 56.103 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.578 | 17.578 | 17.578 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088362 | 0.088362 | 0.088362 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14465 | 0.14465 | 0.14465 | 0.0 | 0.81 Other | | 0.01368 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816770 ave 816770 max 816770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816770 Ave neighs/atom = 408.385 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.389794436386, Press = -0.659596182964034 Setting up Verlet run ... Unit style : metal Current step : 81000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13395.368 -13395.368 -13465.72 -13465.72 272.27136 272.27136 31210.485 31210.485 -2855.1332 -2855.1332 82000 -13395.906 -13395.906 -13465.738 -13465.738 270.25648 270.25648 31154.828 31154.828 2300.7461 2300.7461 Loop time of 17.1621 on 1 procs for 1000 steps with 2000 atoms Performance: 5.034 ns/day, 4.767 hours/ns, 58.268 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.995 | 16.995 | 16.995 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048486 | 0.048486 | 0.048486 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10442 | 0.10442 | 0.10442 | 0.0 | 0.61 Other | | 0.01383 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8461 ave 8461 max 8461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814794 ave 814794 max 814794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814794 Ave neighs/atom = 407.397 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34959340725, Press = -0.992912962110322 Setting up Verlet run ... Unit style : metal Current step : 82000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13395.906 -13395.906 -13465.738 -13465.738 270.25648 270.25648 31154.828 31154.828 2300.7461 2300.7461 83000 -13397.521 -13397.521 -13468.449 -13468.449 274.50044 274.50044 31194.767 31194.767 -1694.3688 -1694.3688 Loop time of 16.8351 on 1 procs for 1000 steps with 2000 atoms Performance: 5.132 ns/day, 4.676 hours/ns, 59.400 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.69 | 16.69 | 16.69 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048019 | 0.048019 | 0.048019 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.083718 | 0.083718 | 0.083718 | 0.0 | 0.50 Other | | 0.01363 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816626 ave 816626 max 816626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816626 Ave neighs/atom = 408.313 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.34229327422, Press = -0.302594537195961 Setting up Verlet run ... Unit style : metal Current step : 83000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13397.521 -13397.521 -13468.449 -13468.449 274.50044 274.50044 31194.767 31194.767 -1694.3688 -1694.3688 84000 -13393.483 -13393.483 -13465.86 -13465.86 280.10618 280.10618 31181.465 31181.465 -126.33297 -126.33297 Loop time of 16.5604 on 1 procs for 1000 steps with 2000 atoms Performance: 5.217 ns/day, 4.600 hours/ns, 60.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.412 | 16.412 | 16.412 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048903 | 0.048903 | 0.048903 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.085088 | 0.085088 | 0.085088 | 0.0 | 0.51 Other | | 0.01402 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8478 ave 8478 max 8478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815584 ave 815584 max 815584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815584 Ave neighs/atom = 407.792 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362178824638, Press = -0.861907327667034 Setting up Verlet run ... Unit style : metal Current step : 84000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13393.483 -13393.483 -13465.86 -13465.86 280.10618 280.10618 31181.465 31181.465 -126.33297 -126.33297 85000 -13395.653 -13395.653 -13465.805 -13465.805 271.4966 271.4966 31168.279 31168.279 930.39701 930.39701 Loop time of 18.553 on 1 procs for 1000 steps with 2000 atoms Performance: 4.657 ns/day, 5.154 hours/ns, 53.900 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.366 | 18.366 | 18.366 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068315 | 0.068315 | 0.068315 | 0.0 | 0.37 Output | 5.722e-05 | 5.722e-05 | 5.722e-05 | 0.0 | 0.00 Modify | 0.10409 | 0.10409 | 0.10409 | 0.0 | 0.56 Other | | 0.01488 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815784 ave 815784 max 815784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815784 Ave neighs/atom = 407.892 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.369428520829, Press = -0.404067492169595 Setting up Verlet run ... Unit style : metal Current step : 85000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13395.653 -13395.653 -13465.805 -13465.805 271.4966 271.4966 31168.279 31168.279 930.39701 930.39701 86000 -13396.032 -13396.032 -13466.35 -13466.35 272.13706 272.13706 31184.7 31184.7 -585.79608 -585.79608 Loop time of 16.9533 on 1 procs for 1000 steps with 2000 atoms Performance: 5.096 ns/day, 4.709 hours/ns, 58.986 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.801 | 16.801 | 16.801 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050649 | 0.050649 | 0.050649 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.08767 | 0.08767 | 0.08767 | 0.0 | 0.52 Other | | 0.01427 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816416 ave 816416 max 816416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816416 Ave neighs/atom = 408.208 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.40319298811, Press = -0.907373780521743 Setting up Verlet run ... Unit style : metal Current step : 86000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13396.032 -13396.032 -13466.35 -13466.35 272.13706 272.13706 31184.7 31184.7 -585.79608 -585.79608 87000 -13392.92 -13392.92 -13466.405 -13466.405 284.39684 284.39684 31161.735 31161.735 1613.7936 1613.7936 Loop time of 16.2215 on 1 procs for 1000 steps with 2000 atoms Performance: 5.326 ns/day, 4.506 hours/ns, 61.646 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.075 | 16.075 | 16.075 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048487 | 0.048487 | 0.048487 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.084285 | 0.084285 | 0.084285 | 0.0 | 0.52 Other | | 0.01385 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8480 ave 8480 max 8480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815836 ave 815836 max 815836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815836 Ave neighs/atom = 407.918 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.41292235696, Press = -0.684158500595445 Setting up Verlet run ... Unit style : metal Current step : 87000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13392.92 -13392.92 -13466.405 -13466.405 284.39684 284.39684 31161.735 31161.735 1613.7936 1613.7936 88000 -13396.092 -13396.092 -13465.458 -13465.458 268.45184 268.45184 31206.127 31206.127 -2384.1115 -2384.1115 Loop time of 16.1155 on 1 procs for 1000 steps with 2000 atoms Performance: 5.361 ns/day, 4.477 hours/ns, 62.052 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.97 | 15.97 | 15.97 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048113 | 0.048113 | 0.048113 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.084142 | 0.084142 | 0.084142 | 0.0 | 0.52 Other | | 0.01364 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8475 ave 8475 max 8475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816088 ave 816088 max 816088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816088 Ave neighs/atom = 408.044 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.410817972877, Press = -0.471298319912853 Setting up Verlet run ... Unit style : metal Current step : 88000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13396.092 -13396.092 -13465.458 -13465.458 268.45184 268.45184 31206.127 31206.127 -2384.1115 -2384.1115 89000 -13396.954 -13396.954 -13467.144 -13467.144 271.64361 271.64361 31154.937 31154.937 1986.2154 1986.2154 Loop time of 16.1605 on 1 procs for 1000 steps with 2000 atoms Performance: 5.346 ns/day, 4.489 hours/ns, 61.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.014 | 16.014 | 16.014 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04823 | 0.04823 | 0.04823 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08407 | 0.08407 | 0.08407 | 0.0 | 0.52 Other | | 0.01373 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814820 ave 814820 max 814820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814820 Ave neighs/atom = 407.41 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.430332128528, Press = -1.08238257591283 Setting up Verlet run ... Unit style : metal Current step : 89000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13396.954 -13396.954 -13467.144 -13467.144 271.64361 271.64361 31154.937 31154.937 1986.2154 1986.2154 90000 -13394.914 -13394.914 -13464.983 -13464.983 271.17552 271.17552 31184.127 31184.127 -339.97744 -339.97744 Loop time of 16.1602 on 1 procs for 1000 steps with 2000 atoms Performance: 5.346 ns/day, 4.489 hours/ns, 61.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.014 | 16.014 | 16.014 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048181 | 0.048181 | 0.048181 | 0.0 | 0.30 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.084028 | 0.084028 | 0.084028 | 0.0 | 0.52 Other | | 0.0136 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816544 ave 816544 max 816544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816544 Ave neighs/atom = 408.272 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.423927089231, Press = -0.277836224891899 Setting up Verlet run ... Unit style : metal Current step : 90000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13394.914 -13394.914 -13464.983 -13464.983 271.17552 271.17552 31184.127 31184.127 -339.97744 -339.97744 91000 -13399.355 -13399.355 -13467.272 -13467.272 262.84744 262.84744 31174.137 31174.137 144.92801 144.92801 Loop time of 16.1739 on 1 procs for 1000 steps with 2000 atoms Performance: 5.342 ns/day, 4.493 hours/ns, 61.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.027 | 16.027 | 16.027 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048418 | 0.048418 | 0.048418 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.084296 | 0.084296 | 0.084296 | 0.0 | 0.52 Other | | 0.01377 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8483 ave 8483 max 8483 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815758 ave 815758 max 815758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815758 Ave neighs/atom = 407.879 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.399130235236, Press = -0.825874432665433 Setting up Verlet run ... Unit style : metal Current step : 91000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13399.355 -13399.355 -13467.272 -13467.272 262.84744 262.84744 31174.137 31174.137 144.92801 144.92801 92000 -13397.802 -13397.802 -13466.406 -13466.406 265.50433 265.50433 31171.142 31171.142 596.66617 596.66617 Loop time of 16.2777 on 1 procs for 1000 steps with 2000 atoms Performance: 5.308 ns/day, 4.522 hours/ns, 61.434 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.131 | 16.131 | 16.131 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048691 | 0.048691 | 0.048691 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.084407 | 0.084407 | 0.084407 | 0.0 | 0.52 Other | | 0.01373 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8490 ave 8490 max 8490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816032 ave 816032 max 816032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816032 Ave neighs/atom = 408.016 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.383153432524, Press = -0.396280644670917 Setting up Verlet run ... Unit style : metal Current step : 92000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13397.802 -13397.802 -13466.406 -13466.406 265.50433 265.50433 31171.142 31171.142 596.66617 596.66617 93000 -13395.482 -13395.482 -13465.609 -13465.609 271.39857 271.39857 31196.92 31196.92 -1704.1072 -1704.1072 Loop time of 16.1769 on 1 procs for 1000 steps with 2000 atoms Performance: 5.341 ns/day, 4.494 hours/ns, 61.817 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.03 | 16.03 | 16.03 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048496 | 0.048496 | 0.048496 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.084316 | 0.084316 | 0.084316 | 0.0 | 0.52 Other | | 0.01366 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8476 ave 8476 max 8476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816120 ave 816120 max 816120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816120 Ave neighs/atom = 408.06 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.382112716838, Press = -1.3280446093387 Setting up Verlet run ... Unit style : metal Current step : 93000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13395.482 -13395.482 -13465.609 -13465.609 271.39857 271.39857 31196.92 31196.92 -1704.1072 -1704.1072 94000 -13394.831 -13394.831 -13466.682 -13466.682 278.07031 278.07031 31143.898 31143.898 3088.3532 3088.3532 Loop time of 15.8368 on 1 procs for 1000 steps with 2000 atoms Performance: 5.456 ns/day, 4.399 hours/ns, 63.144 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.693 | 15.693 | 15.693 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047529 | 0.047529 | 0.047529 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.082844 | 0.082844 | 0.082844 | 0.0 | 0.52 Other | | 0.01351 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8467 ave 8467 max 8467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815548 ave 815548 max 815548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815548 Ave neighs/atom = 407.774 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.376048193033, Press = -0.14953999231587 Setting up Verlet run ... Unit style : metal Current step : 94000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13394.831 -13394.831 -13466.682 -13466.682 278.07031 278.07031 31143.898 31143.898 3088.3532 3088.3532 95000 -13398.26 -13398.26 -13468.865 -13468.865 273.2506 273.2506 31194.929 31194.929 -1856.7152 -1856.7152 Loop time of 15.5983 on 1 procs for 1000 steps with 2000 atoms Performance: 5.539 ns/day, 4.333 hours/ns, 64.110 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.455 | 15.455 | 15.455 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047793 | 0.047793 | 0.047793 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.081904 | 0.081904 | 0.081904 | 0.0 | 0.53 Other | | 0.01314 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8484 ave 8484 max 8484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816998 ave 816998 max 816998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816998 Ave neighs/atom = 408.499 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.362769734239, Press = -0.93332573341322 Setting up Verlet run ... Unit style : metal Current step : 95000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13398.26 -13398.26 -13468.865 -13468.865 273.2506 273.2506 31194.929 31194.929 -1856.7152 -1856.7152 96000 -13395.216 -13395.216 -13465.977 -13465.977 273.85275 273.85275 31171.528 31171.528 675.60904 675.60904 Loop time of 15.6236 on 1 procs for 1000 steps with 2000 atoms Performance: 5.530 ns/day, 4.340 hours/ns, 64.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.481 | 15.481 | 15.481 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046913 | 0.046913 | 0.046913 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.08201 | 0.08201 | 0.08201 | 0.0 | 0.52 Other | | 0.0133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8463 ave 8463 max 8463 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815404 ave 815404 max 815404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815404 Ave neighs/atom = 407.702 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.347343641795, Press = -0.44676449923627 Setting up Verlet run ... Unit style : metal Current step : 96000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13395.216 -13395.216 -13465.977 -13465.977 273.85275 273.85275 31171.528 31171.528 675.60904 675.60904 97000 -13395.599 -13395.599 -13466.398 -13466.398 273.99992 273.99992 31182.445 31182.445 -276.46888 -276.46888 Loop time of 15.5837 on 1 procs for 1000 steps with 2000 atoms Performance: 5.544 ns/day, 4.329 hours/ns, 64.170 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.441 | 15.441 | 15.441 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047227 | 0.047227 | 0.047227 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.08181 | 0.08181 | 0.08181 | 0.0 | 0.52 Other | | 0.0133 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8482 ave 8482 max 8482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815902 ave 815902 max 815902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815902 Ave neighs/atom = 407.951 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.314756260454, Press = -0.974120079548069 Setting up Verlet run ... Unit style : metal Current step : 97000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13395.599 -13395.599 -13466.398 -13466.398 273.99992 273.99992 31182.445 31182.445 -276.46888 -276.46888 98000 -13397.564 -13397.564 -13467.886 -13467.886 272.15294 272.15294 31154.592 31154.592 1799.8256 1799.8256 Loop time of 15.5326 on 1 procs for 1000 steps with 2000 atoms Performance: 5.562 ns/day, 4.315 hours/ns, 64.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.391 | 15.391 | 15.391 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046781 | 0.046781 | 0.046781 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.081542 | 0.081542 | 0.081542 | 0.0 | 0.52 Other | | 0.01325 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816076 ave 816076 max 816076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816076 Ave neighs/atom = 408.038 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.304460764436, Press = -0.351500575431187 Setting up Verlet run ... Unit style : metal Current step : 98000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13397.564 -13397.564 -13467.886 -13467.886 272.15294 272.15294 31154.592 31154.592 1799.8256 1799.8256 99000 -13390.666 -13390.666 -13461.932 -13461.932 275.80793 275.80793 31200.307 31200.307 -1237.571 -1237.571 Loop time of 15.689 on 1 procs for 1000 steps with 2000 atoms Performance: 5.507 ns/day, 4.358 hours/ns, 63.739 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.546 | 15.546 | 15.546 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047139 | 0.047139 | 0.047139 | 0.0 | 0.30 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.082125 | 0.082125 | 0.082125 | 0.0 | 0.52 Other | | 0.01335 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8489 ave 8489 max 8489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816286 ave 816286 max 816286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816286 Ave neighs/atom = 408.143 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.318784666972, Press = -0.691211295422137 Setting up Verlet run ... Unit style : metal Current step : 99000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13390.666 -13390.666 -13461.932 -13461.932 275.80793 275.80793 31200.307 31200.307 -1237.571 -1237.571 100000 -13395.94 -13395.94 -13466.169 -13466.169 271.79371 271.79371 31158.834 31158.834 1840.9205 1840.9205 Loop time of 15.5354 on 1 procs for 1000 steps with 2000 atoms Performance: 5.562 ns/day, 4.315 hours/ns, 64.369 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.393 | 15.393 | 15.393 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046669 | 0.046669 | 0.046669 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.08198 | 0.08198 | 0.08198 | 0.0 | 0.53 Other | | 0.01329 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8471 ave 8471 max 8471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815356 ave 815356 max 815356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815356 Ave neighs/atom = 407.678 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.33551195595, Press = -0.537914563869796 Setting up Verlet run ... Unit style : metal Current step : 100000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13395.94 -13395.94 -13466.169 -13466.169 271.79371 271.79371 31158.834 31158.834 1840.9205 1840.9205 101000 -13390.644 -13390.644 -13462.839 -13462.839 279.40181 279.40181 31192.843 31192.843 -781.22033 -781.22033 Loop time of 15.4793 on 1 procs for 1000 steps with 2000 atoms Performance: 5.582 ns/day, 4.300 hours/ns, 64.603 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.338 | 15.338 | 15.338 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046881 | 0.046881 | 0.046881 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.081119 | 0.081119 | 0.081119 | 0.0 | 0.52 Other | | 0.01325 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816490 ave 816490 max 816490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816490 Ave neighs/atom = 408.245 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.361687502149, Press = -0.588699971096519 Setting up Verlet run ... Unit style : metal Current step : 101000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13390.644 -13390.644 -13462.839 -13462.839 279.40181 279.40181 31192.843 31192.843 -781.22033 -781.22033 102000 -13395.124 -13395.124 -13466.205 -13466.205 275.09197 275.09197 31170.424 31170.424 825.68594 825.68594 Loop time of 15.5269 on 1 procs for 1000 steps with 2000 atoms Performance: 5.565 ns/day, 4.313 hours/ns, 64.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.385 | 15.385 | 15.385 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047108 | 0.047108 | 0.047108 | 0.0 | 0.30 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.081861 | 0.081861 | 0.081861 | 0.0 | 0.53 Other | | 0.01343 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8479 ave 8479 max 8479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815164 ave 815164 max 815164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815164 Ave neighs/atom = 407.582 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.368922748805, Press = -0.836609839748841 Setting up Verlet run ... Unit style : metal Current step : 102000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13395.124 -13395.124 -13466.205 -13466.205 275.09197 275.09197 31170.424 31170.424 825.68594 825.68594 103000 -13398.595 -13398.595 -13467.365 -13467.365 266.14872 266.14872 31187.147 31187.147 -1116.1037 -1116.1037 Loop time of 15.3538 on 1 procs for 1000 steps with 2000 atoms Performance: 5.627 ns/day, 4.265 hours/ns, 65.130 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.215 | 15.215 | 15.215 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046016 | 0.046016 | 0.046016 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.080324 | 0.080324 | 0.080324 | 0.0 | 0.52 Other | | 0.01293 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8477 ave 8477 max 8477 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816176 ave 816176 max 816176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816176 Ave neighs/atom = 408.088 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.36659252825, Press = -0.359216178458144 Setting up Verlet run ... Unit style : metal Current step : 103000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13398.595 -13398.595 -13467.365 -13467.365 266.14872 266.14872 31187.147 31187.147 -1116.1037 -1116.1037 104000 -13395.053 -13395.053 -13465.681 -13465.681 273.33866 273.33866 31166.764 31166.764 1113.6793 1113.6793 Loop time of 15.0333 on 1 procs for 1000 steps with 2000 atoms Performance: 5.747 ns/day, 4.176 hours/ns, 66.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.895 | 14.895 | 14.895 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045587 | 0.045587 | 0.045587 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.079452 | 0.079452 | 0.079452 | 0.0 | 0.53 Other | | 0.01279 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815478 ave 815478 max 815478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815478 Ave neighs/atom = 407.739 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.356249362763, Press = -1.08367451278956 Setting up Verlet run ... Unit style : metal Current step : 104000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13395.053 -13395.053 -13465.681 -13465.681 273.33866 273.33866 31166.764 31166.764 1113.6793 1113.6793 105000 -13402.973 -13402.973 -13469.724 -13469.724 258.3321 258.3321 31159.108 31159.108 1080.6722 1080.6722 Loop time of 15.1206 on 1 procs for 1000 steps with 2000 atoms Performance: 5.714 ns/day, 4.200 hours/ns, 66.135 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.983 | 14.983 | 14.983 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045523 | 0.045523 | 0.045523 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.079329 | 0.079329 | 0.079329 | 0.0 | 0.52 Other | | 0.0128 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8473 ave 8473 max 8473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816282 ave 816282 max 816282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816282 Ave neighs/atom = 408.141 Neighbor list builds = 0 Dangerous builds = 0 31178.8472777593 LAMMPS calculation completed