LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.24687 5.24687 5.24687 Created orthogonal box = (0 0 0) to (52.4687 52.4687 52.4687) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000351906 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 144444.444190373 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.4 | 15.4 | 15.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -187.30538 -187.30538 -349.17616 -349.17616 313.15 313.15 144444.44 144444.44 1196.9795 1196.9795 1000 -38.63707 -38.63707 -189.486 -189.486 291.82749 291.82749 202187.68 202187.68 2043.6337 2043.6337 Loop time of 98.1157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.254 hours/ns, 10.192 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.641 | 95.641 | 95.641 | 0.0 | 97.48 Neigh | 1.7629 | 1.7629 | 1.7629 | 0.0 | 1.80 Comm | 0.24468 | 0.24468 | 0.24468 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.42516 | 0.42516 | 0.42516 | 0.0 | 0.43 Other | | 0.04233 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12113 ave 12113 max 12113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.71658e+06 ave 1.71658e+06 max 1.71658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1716582 Ave neighs/atom = 429.146 Neighbor list builds = 16 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) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -38.63707 -38.63707 -189.486 -189.486 291.82749 291.82749 202187.68 202187.68 2043.6337 2043.6337 2000 19.541003 19.541003 -143.27164 -143.27164 314.9721 314.9721 269000.69 269000.69 979.83335 979.83335 Loop time of 71.9443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.985 hours/ns, 13.900 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.687 | 69.687 | 69.687 | 0.0 | 96.86 Neigh | 1.7377 | 1.7377 | 1.7377 | 0.0 | 2.42 Comm | 0.21985 | 0.21985 | 0.21985 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27857 | 0.27857 | 0.27857 | 0.0 | 0.39 Other | | 0.02121 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10686 ave 10686 max 10686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.29807e+06 ave 1.33798e+06 max 1.33798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1337980 Ave neighs/atom = 334.495 Neighbor list builds = 17 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) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -25.468519 -25.468519 -155.68731 -155.68731 251.91708 251.91708 258833.96 258833.96 710.49674 710.49674 3000 2.719088 2.719088 -127.28886 -127.28886 251.50919 251.50919 315976 315976 448.77484 448.77484 Loop time of 58.2347 on 1 procs for 1000 steps with 4000 atoms Performance: 1.484 ns/day, 16.176 hours/ns, 17.172 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.541 | 56.541 | 56.541 | 0.0 | 97.09 Neigh | 1.0196 | 1.0196 | 1.0196 | 0.0 | 1.75 Comm | 0.18699 | 0.18699 | 0.18699 | 0.0 | 0.32 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.42665 | 0.42665 | 0.42665 | 0.0 | 0.73 Other | | 0.06079 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9918 ave 9918 max 9918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.10614e+06 ave 1.10614e+06 max 1.10614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1106142 Ave neighs/atom = 276.536 Neighbor list builds = 14 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) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 2.719088 2.719088 -127.28886 -127.28886 251.50919 251.50919 315976 315976 448.77484 448.77484 4000 22.210616 22.210616 -107.38061 -107.38061 250.70302 250.70302 375769.49 375769.49 323.25119 323.25119 Loop time of 46.777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.847 ns/day, 12.994 hours/ns, 21.378 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.53 | 45.53 | 45.53 | 0.0 | 97.33 Neigh | 0.81978 | 0.81978 | 0.81978 | 0.0 | 1.75 Comm | 0.17275 | 0.17275 | 0.17275 | 0.0 | 0.37 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23466 | 0.23466 | 0.23466 | 0.0 | 0.50 Other | | 0.02013 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9140 ave 9140 max 9140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927780 ave 927780 max 927780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927780 Ave neighs/atom = 231.945 Neighbor list builds = 14 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) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 22.210616 22.210616 -107.38061 -107.38061 250.70302 250.70302 375769.49 375769.49 323.25119 323.25119 5000 39.122426 39.122426 -90.87306 -90.87306 251.48508 251.48508 442212.47 442212.47 248.56175 248.56175 Loop time of 36.6871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.355 ns/day, 10.191 hours/ns, 27.258 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.476 | 35.476 | 35.476 | 0.0 | 96.70 Neigh | 0.688 | 0.688 | 0.688 | 0.0 | 1.88 Comm | 0.098148 | 0.098148 | 0.098148 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40485 | 0.40485 | 0.40485 | 0.0 | 1.10 Other | | 0.01963 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789298 ave 789298 max 789298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789298 Ave neighs/atom = 197.325 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 250.504555967622, Press = 250.993745130741 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 39.122426 39.122426 -90.87306 -90.87306 251.48508 251.48508 442212.47 442212.47 248.56175 248.56175 6000 52.568585 52.568585 -78.479931 -78.479931 253.52224 253.52224 518473.72 518473.72 214.13648 214.13648 Loop time of 29.6367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.232 hours/ns, 33.742 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.618 | 28.618 | 28.618 | 0.0 | 96.56 Neigh | 0.55028 | 0.55028 | 0.55028 | 0.0 | 1.86 Comm | 0.12546 | 0.12546 | 0.12546 | 0.0 | 0.42 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32337 | 0.32337 | 0.32337 | 0.0 | 1.09 Other | | 0.01934 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7943 ave 7943 max 7943 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 673982 ave 673982 max 673982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 673982 Ave neighs/atom = 168.495 Neighbor list builds = 14 Dangerous builds = 0 flag: Temp = 253.031137667524, Press = 240.202622095225 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 52.568585 52.568585 -78.479931 -78.479931 253.52224 253.52224 518473.72 518473.72 214.13648 214.13648 7000 62.673756 62.673756 -68.013468 -68.013468 252.8233 252.8233 607224.84 607224.84 183.14534 183.14534 Loop time of 25.3001 on 1 procs for 1000 steps with 4000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.526 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.143 | 24.143 | 24.143 | 0.0 | 95.43 Neigh | 0.54827 | 0.54827 | 0.54827 | 0.0 | 2.17 Comm | 0.19196 | 0.19196 | 0.19196 | 0.0 | 0.76 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37821 | 0.37821 | 0.37821 | 0.0 | 1.49 Other | | 0.03874 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7399 ave 7399 max 7399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573286 ave 573286 max 573286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573286 Ave neighs/atom = 143.321 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.220146304047, Press = 222.296092903238 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 62.673756 62.673756 -68.013468 -68.013468 252.8233 252.8233 607224.84 607224.84 183.14534 183.14534 8000 71.686342 71.686342 -58.146157 -58.146157 251.16977 251.16977 710552.05 710552.05 156.41136 156.41136 Loop time of 18.6248 on 1 procs for 1000 steps with 4000 atoms Performance: 4.639 ns/day, 5.174 hours/ns, 53.692 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.837 | 17.837 | 17.837 | 0.0 | 95.77 Neigh | 0.46225 | 0.46225 | 0.46225 | 0.0 | 2.48 Comm | 0.06884 | 0.06884 | 0.06884 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23809 | 0.23809 | 0.23809 | 0.0 | 1.28 Other | | 0.01883 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6919 ave 6919 max 6919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490380 ave 490380 max 490380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490380 Ave neighs/atom = 122.595 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.103593871275, Press = 206.706773591773 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 71.686342 71.686342 -58.146157 -58.146157 251.16977 251.16977 710552.05 710552.05 156.41136 156.41136 9000 80.60779 80.60779 -49.86282 -49.86282 252.40424 252.40424 828916.82 828916.82 143.81134 143.81134 Loop time of 16.5889 on 1 procs for 1000 steps with 4000 atoms Performance: 5.208 ns/day, 4.608 hours/ns, 60.281 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.75 | 15.75 | 15.75 | 0.0 | 94.94 Neigh | 0.43555 | 0.43555 | 0.43555 | 0.0 | 2.63 Comm | 0.06605 | 0.06605 | 0.06605 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29921 | 0.29921 | 0.29921 | 0.0 | 1.80 Other | | 0.03852 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6451 ave 6451 max 6451 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 420870 ave 420870 max 420870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 420870 Ave neighs/atom = 105.218 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 252.990526363983, Press = 191.82498184794 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 80.60779 80.60779 -49.86282 -49.86282 252.40424 252.40424 828916.82 828916.82 143.81134 143.81134 10000 86.712797 86.712797 -44.25086 -44.25086 253.35808 253.35808 971664.37 971664.37 116.86783 116.86783 Loop time of 17.8661 on 1 procs for 1000 steps with 4000 atoms Performance: 4.836 ns/day, 4.963 hours/ns, 55.972 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.969 | 16.969 | 16.969 | 0.0 | 94.98 Neigh | 0.40965 | 0.40965 | 0.40965 | 0.0 | 2.29 Comm | 0.043644 | 0.043644 | 0.043644 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40909 | 0.40909 | 0.40909 | 0.0 | 2.29 Other | | 0.03476 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362016 ave 362016 max 362016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362016 Ave neighs/atom = 90.504 Neighbor list builds = 15 Dangerous builds = 0 flag: Temp = 253.021622327059, Press = 179.974005526993 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 86.712797 86.712797 -44.25086 -44.25086 253.35808 253.35808 971664.37 971664.37 116.86783 116.86783 11000 93.330786 93.330786 -38.020916 -38.020916 254.10877 254.10877 1137486.1 1137486.1 103.09437 103.09437 Loop time of 14.8675 on 1 procs for 1000 steps with 4000 atoms Performance: 5.811 ns/day, 4.130 hours/ns, 67.261 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.035 | 14.035 | 14.035 | 0.0 | 94.40 Neigh | 0.36481 | 0.36481 | 0.36481 | 0.0 | 2.45 Comm | 0.060833 | 0.060833 | 0.060833 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3893 | 0.3893 | 0.3893 | 0.0 | 2.62 Other | | 0.01778 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5631 ave 5631 max 5631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 308366 ave 308366 max 308366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 308366 Ave neighs/atom = 77.0915 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.196076382992, Press = 168.802057219313 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 93.330786 93.330786 -38.020916 -38.020916 254.10877 254.10877 1137486.1 1137486.1 103.09437 103.09437 12000 98.397282 98.397282 -32.217025 -32.217025 252.68223 252.68223 1336773.9 1336773.9 87.575238 87.575238 Loop time of 13.4006 on 1 procs for 1000 steps with 4000 atoms Performance: 6.447 ns/day, 3.722 hours/ns, 74.623 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.599 | 12.599 | 12.599 | 0.0 | 94.02 Neigh | 0.35722 | 0.35722 | 0.35722 | 0.0 | 2.67 Comm | 0.039422 | 0.039422 | 0.039422 | 0.0 | 0.29 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.38716 | 0.38716 | 0.38716 | 0.0 | 2.89 Other | | 0.01763 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5252 ave 5252 max 5252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 264740 ave 264740 max 264740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264740 Ave neighs/atom = 66.185 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 253.077897410953, Press = 159.121980774861 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 98.397282 98.397282 -32.217025 -32.217025 252.68223 252.68223 1336773.9 1336773.9 87.575238 87.575238 13000 103.06031 103.06031 -27.06304 -27.06304 251.73244 251.73244 1568941.1 1568941.1 77.975943 77.975943 Loop time of 11.9685 on 1 procs for 1000 steps with 4000 atoms Performance: 7.219 ns/day, 3.325 hours/ns, 83.552 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.083 | 11.083 | 11.083 | 0.0 | 92.60 Neigh | 0.39296 | 0.39296 | 0.39296 | 0.0 | 3.28 Comm | 0.076427 | 0.076427 | 0.076427 | 0.0 | 0.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39839 | 0.39839 | 0.39839 | 0.0 | 3.33 Other | | 0.01728 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4894 ave 4894 max 4894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224954 ave 224954 max 224954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224954 Ave neighs/atom = 56.2385 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 253.15801433438, Press = 149.937429217329 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 103.06031 103.06031 -27.06304 -27.06304 251.73244 251.73244 1568941.1 1568941.1 77.975943 77.975943 14000 106.07057 106.07057 -23.005828 -23.005828 249.70704 249.70704 1842723.6 1842723.6 69.789554 69.789554 Loop time of 9.43926 on 1 procs for 1000 steps with 4000 atoms Performance: 9.153 ns/day, 2.622 hours/ns, 105.940 timesteps/s 50.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6762 | 8.6762 | 8.6762 | 0.0 | 91.92 Neigh | 0.34503 | 0.34503 | 0.34503 | 0.0 | 3.66 Comm | 0.054268 | 0.054268 | 0.054268 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33637 | 0.33637 | 0.33637 | 0.0 | 3.56 Other | | 0.02734 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4562 ave 4562 max 4562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191406 ave 191406 max 191406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191406 Ave neighs/atom = 47.8515 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.156492374671, Press = 141.511673479168 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 106.07057 106.07057 -23.005828 -23.005828 249.70704 249.70704 1842723.6 1842723.6 69.789554 69.789554 15000 109.58094 109.58094 -19.676598 -19.676598 250.05748 250.05748 2165272.5 2165272.5 58.619289 58.619289 Loop time of 8.45587 on 1 procs for 1000 steps with 4000 atoms Performance: 10.218 ns/day, 2.349 hours/ns, 118.261 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6506 | 7.6506 | 7.6506 | 0.0 | 90.48 Neigh | 0.30973 | 0.30973 | 0.30973 | 0.0 | 3.66 Comm | 0.10603 | 0.10603 | 0.10603 | 0.0 | 1.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35278 | 0.35278 | 0.35278 | 0.0 | 4.17 Other | | 0.0367 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4270 ave 4270 max 4270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 162544 ave 162544 max 162544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 162544 Ave neighs/atom = 40.636 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.165720859002, Press = 133.737618305723 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 109.58094 109.58094 -19.676598 -19.676598 250.05748 250.05748 2165272.5 2165272.5 58.619289 58.619289 16000 113.44768 113.44768 -17.209404 -17.209404 252.76498 252.76498 2546471.7 2546471.7 49.218263 49.218263 Loop time of 8.00704 on 1 procs for 1000 steps with 4000 atoms Performance: 10.791 ns/day, 2.224 hours/ns, 124.890 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3056 | 7.3056 | 7.3056 | 0.0 | 91.24 Neigh | 0.258 | 0.258 | 0.258 | 0.0 | 3.22 Comm | 0.070091 | 0.070091 | 0.070091 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31695 | 0.31695 | 0.31695 | 0.0 | 3.96 Other | | 0.05633 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4009 ave 4009 max 4009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 139150 ave 139150 max 139150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 139150 Ave neighs/atom = 34.7875 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 253.09887092035, Press = 126.602219547769 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 113.44768 113.44768 -17.209404 -17.209404 252.76498 252.76498 2546471.7 2546471.7 49.218263 49.218263 17000 115.36597 115.36597 -14.870074 -14.870074 251.95045 251.95045 2998324.1 2998324.1 43.211236 43.211236 Loop time of 6.70381 on 1 procs for 1000 steps with 4000 atoms Performance: 12.888 ns/day, 1.862 hours/ns, 149.169 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0854 | 6.0854 | 6.0854 | 0.0 | 90.78 Neigh | 0.29457 | 0.29457 | 0.29457 | 0.0 | 4.39 Comm | 0.049015 | 0.049015 | 0.049015 | 0.0 | 0.73 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25859 | 0.25859 | 0.25859 | 0.0 | 3.86 Other | | 0.01619 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3723 ave 3723 max 3723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117582 ave 117582 max 117582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117582 Ave neighs/atom = 29.3955 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 253.100172283802, Press = 120.039445359694 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 115.36597 115.36597 -14.870074 -14.870074 251.95045 251.95045 2998324.1 2998324.1 43.211236 43.211236 18000 119.04509 119.04509 -12.507441 -12.507441 254.49729 254.49729 3532182.1 3532182.1 38.195834 38.195834 Loop time of 5.7631 on 1 procs for 1000 steps with 4000 atoms Performance: 14.992 ns/day, 1.601 hours/ns, 173.518 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1387 | 5.1387 | 5.1387 | 0.0 | 89.17 Neigh | 0.2396 | 0.2396 | 0.2396 | 0.0 | 4.16 Comm | 0.065671 | 0.065671 | 0.065671 | 0.0 | 1.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28246 | 0.28246 | 0.28246 | 0.0 | 4.90 Other | | 0.03665 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3516 ave 3516 max 3516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99526 ave 99526 max 99526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99526 Ave neighs/atom = 24.8815 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.143680277263, Press = 113.979193210175 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.45 | 15.45 | 15.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 119.04509 119.04509 -12.507441 -12.507441 254.49729 254.49729 3532182.1 3532182.1 38.195834 38.195834 19000 118.69656 118.69656 -10.67643 -10.67643 250.28082 250.28082 4157712 4157712 31.378129 31.378129 Loop time of 4.94162 on 1 procs for 1000 steps with 4000 atoms Performance: 17.484 ns/day, 1.373 hours/ns, 202.363 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2371 | 4.2371 | 4.2371 | 0.0 | 85.74 Neigh | 0.23781 | 0.23781 | 0.23781 | 0.0 | 4.81 Comm | 0.075965 | 0.075965 | 0.075965 | 0.0 | 1.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3353 | 0.3353 | 0.3353 | 0.0 | 6.79 Other | | 0.05544 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3310 ave 3310 max 3310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84598 ave 84598 max 84598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84598 Ave neighs/atom = 21.1495 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 253.117269893002, Press = 108.338687038069 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 118.69656 118.69656 -10.67643 -10.67643 250.28082 250.28082 4157712 4157712 31.378129 31.378129 20000 122.12332 122.12332 -9.0167225 -9.0167225 253.6993 253.6993 4898182.8 4898182.8 27.345512 27.345512 Loop time of 4.18095 on 1 procs for 1000 steps with 4000 atoms Performance: 20.665 ns/day, 1.161 hours/ns, 239.180 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4938 | 3.4938 | 3.4938 | 0.0 | 83.57 Neigh | 0.27455 | 0.27455 | 0.27455 | 0.0 | 6.57 Comm | 0.044682 | 0.044682 | 0.044682 | 0.0 | 1.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33287 | 0.33287 | 0.33287 | 0.0 | 7.96 Other | | 0.03497 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 71498 ave 71498 max 71498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 71498 Ave neighs/atom = 17.8745 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.123572954839, Press = 103.127697443573 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 122.12332 122.12332 -9.0167225 -9.0167225 253.6993 253.6993 4898182.8 4898182.8 27.345512 27.345512 21000 124.06661 124.06661 -7.6284539 -7.6284539 254.77303 254.77303 5766329.6 5766329.6 23.370418 23.370418 Loop time of 3.81608 on 1 procs for 1000 steps with 4000 atoms Performance: 22.641 ns/day, 1.060 hours/ns, 262.049 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1919 | 3.1919 | 3.1919 | 0.0 | 83.64 Neigh | 0.2189 | 0.2189 | 0.2189 | 0.0 | 5.74 Comm | 0.064065 | 0.064065 | 0.064065 | 0.0 | 1.68 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28581 | 0.28581 | 0.28581 | 0.0 | 7.49 Other | | 0.05536 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2937 ave 2937 max 2937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61144 ave 61144 max 61144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61144 Ave neighs/atom = 15.286 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 253.117946446895, Press = 98.2875187199756 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.47 | 15.47 | 15.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 124.06661 124.06661 -7.6284539 -7.6284539 254.77303 254.77303 5766329.6 5766329.6 23.370418 23.370418 22000 123.21573 123.21573 -6.3796041 -6.3796041 250.71095 250.71095 6791466.8 6791466.8 19.612394 19.612394 Loop time of 3.46266 on 1 procs for 1000 steps with 4000 atoms Performance: 24.952 ns/day, 0.962 hours/ns, 288.795 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9754 | 2.9754 | 2.9754 | 0.0 | 85.93 Neigh | 0.19254 | 0.19254 | 0.19254 | 0.0 | 5.56 Comm | 0.062801 | 0.062801 | 0.062801 | 0.0 | 1.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.21662 | 0.21662 | 0.21662 | 0.0 | 6.26 Other | | 0.01522 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2746 ave 2746 max 2746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51958 ave 51958 max 51958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51958 Ave neighs/atom = 12.9895 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 253.105493172404, Press = 93.8026039562882 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.48 | 15.48 | 15.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 123.21573 123.21573 -6.3796041 -6.3796041 250.71095 250.71095 6791466.8 6791466.8 19.612394 19.612394 23000 124.15215 124.15215 -5.640997 -5.640997 251.09365 251.09365 7996399.4 7996399.4 16.883965 16.883965 Loop time of 3.06407 on 1 procs for 1000 steps with 4000 atoms Performance: 28.198 ns/day, 0.851 hours/ns, 326.363 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6001 | 2.6001 | 2.6001 | 0.0 | 84.86 Neigh | 0.14993 | 0.14993 | 0.14993 | 0.0 | 4.89 Comm | 0.041345 | 0.041345 | 0.041345 | 0.0 | 1.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25821 | 0.25821 | 0.25821 | 0.0 | 8.43 Other | | 0.01448 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2596 ave 2596 max 2596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43790 ave 43790 max 43790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43790 Ave neighs/atom = 10.9475 Neighbor list builds = 23 Dangerous builds = 0 flag: Temp = 253.105551446662, Press = 89.6361616069307 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.5 | 15.5 | 15.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 124.15215 124.15215 -5.640997 -5.640997 251.09365 251.09365 7996399.4 7996399.4 16.883965 16.883965 24000 125.37121 125.37121 -4.8831705 -4.8831705 251.98594 251.98594 9423655.2 9423655.2 14.3939 14.3939 Loop time of 2.14674 on 1 procs for 1000 steps with 4000 atoms Performance: 40.247 ns/day, 0.596 hours/ns, 465.822 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7535 | 1.7535 | 1.7535 | 0.0 | 81.68 Neigh | 0.099208 | 0.099208 | 0.099208 | 0.0 | 4.62 Comm | 0.020613 | 0.020613 | 0.020613 | 0.0 | 0.96 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23889 | 0.23889 | 0.23889 | 0.0 | 11.13 Other | | 0.03451 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2431 ave 2431 max 2431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37110 ave 37110 max 37110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37110 Ave neighs/atom = 9.2775 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 253.103585526737, Press = 85.7736235944818 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.51 | 15.51 | 15.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 125.37121 125.37121 -4.8831705 -4.8831705 251.98594 251.98594 9423655.2 9423655.2 14.3939 14.3939 25000 127.13381 127.13381 -4.0432897 -4.0432897 253.77099 253.77099 11098119 11098119 12.448844 12.448844 Loop time of 2.3633 on 1 procs for 1000 steps with 4000 atoms Performance: 36.559 ns/day, 0.656 hours/ns, 423.137 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8548 | 1.8548 | 1.8548 | 0.0 | 78.48 Neigh | 0.15814 | 0.15814 | 0.15814 | 0.0 | 6.69 Comm | 0.020099 | 0.020099 | 0.020099 | 0.0 | 0.85 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29569 | 0.29569 | 0.29569 | 0.0 | 12.51 Other | | 0.03452 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2271 ave 2271 max 2271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31556 ave 31556 max 31556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31556 Ave neighs/atom = 7.889 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 253.113561067912, Press = 82.1744963010606 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.52 | 15.52 | 15.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 127.13381 127.13381 -4.0432897 -4.0432897 253.77099 253.77099 11098119 11098119 12.448844 12.448844 26000 127.92871 127.92871 -3.4155124 -3.4155124 254.09431 254.09431 13062310 13062310 10.511403 10.511403 Loop time of 2.01847 on 1 procs for 1000 steps with 4000 atoms Performance: 42.805 ns/day, 0.561 hours/ns, 495.425 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4845 | 1.4845 | 1.4845 | 0.0 | 73.54 Neigh | 0.14545 | 0.14545 | 0.14545 | 0.0 | 7.21 Comm | 0.089236 | 0.089236 | 0.089236 | 0.0 | 4.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28491 | 0.28491 | 0.28491 | 0.0 | 14.12 Other | | 0.01438 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27026 ave 27026 max 27026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27026 Ave neighs/atom = 6.7565 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 253.095738254713, Press = 78.8202490206877 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.54 | 15.54 | 15.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 127.92871 127.92871 -3.4155124 -3.4155124 254.09431 254.09431 13062310 13062310 10.511403 10.511403 27000 129.01979 129.01979 -2.8814162 -2.8814162 255.17182 255.17182 15372744 15372744 9.0528658 9.0528658 Loop time of 2.10387 on 1 procs for 1000 steps with 4000 atoms Performance: 41.067 ns/day, 0.584 hours/ns, 475.313 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 70.63 Neigh | 0.13281 | 0.13281 | 0.13281 | 0.0 | 6.31 Comm | 0.038072 | 0.038072 | 0.038072 | 0.0 | 1.81 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40575 | 0.40575 | 0.40575 | 0.0 | 19.29 Other | | 0.04121 | | | 1.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1996 ave 1996 max 1996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22950 ave 22950 max 22950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22950 Ave neighs/atom = 5.7375 Neighbor list builds = 27 Dangerous builds = 0 flag: Temp = 253.108469760662, Press = 75.6940380275717 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.55 | 15.55 | 15.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 129.01979 129.01979 -2.8814162 -2.8814162 255.17182 255.17182 15372744 15372744 9.0528658 9.0528658 28000 125.75992 125.75992 -2.5605768 -2.5605768 248.2447 248.2447 18086177 18086177 7.4864164 7.4864164 Loop time of 1.53784 on 1 procs for 1000 steps with 4000 atoms Performance: 56.183 ns/day, 0.427 hours/ns, 650.263 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.108 | 1.108 | 1.108 | 0.0 | 72.05 Neigh | 0.14473 | 0.14473 | 0.14473 | 0.0 | 9.41 Comm | 0.016994 | 0.016994 | 0.016994 | 0.0 | 1.11 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.23452 | 0.23452 | 0.23452 | 0.0 | 15.25 Other | | 0.03354 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1851 ave 1851 max 1851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19264 ave 19264 max 19264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19264 Ave neighs/atom = 4.816 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 253.081931481315, Press = 72.7755083260299 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.58 | 15.58 | 15.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 125.75992 125.75992 -2.5605768 -2.5605768 248.2447 248.2447 18086177 18086177 7.4864164 7.4864164 29000 129.11945 129.11945 -2.0644694 -2.0644694 253.7842 253.7842 21267219 21267219 6.4534284 6.4534284 Loop time of 1.33107 on 1 procs for 1000 steps with 4000 atoms Performance: 64.910 ns/day, 0.370 hours/ns, 751.276 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.9762 | 0.9762 | 0.9762 | 0.0 | 73.34 Neigh | 0.081616 | 0.081616 | 0.081616 | 0.0 | 6.13 Comm | 0.046303 | 0.046303 | 0.046303 | 0.0 | 3.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19338 | 0.19338 | 0.19338 | 0.0 | 14.53 Other | | 0.03354 | | | 2.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1753 ave 1753 max 1753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16480 ave 16480 max 16480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16480 Ave neighs/atom = 4.12 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 253.05697505188, Press = 70.0479481231197 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.61 | 15.61 | 15.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 129.11945 129.11945 -2.0644694 -2.0644694 253.7842 253.7842 21267219 21267219 6.4534284 6.4534284 30000 129.97299 129.97299 -1.7154527 -1.7154527 254.76022 254.76022 24998167 24998167 5.5453424 5.5453424 Loop time of 1.2189 on 1 procs for 1000 steps with 4000 atoms Performance: 70.884 ns/day, 0.339 hours/ns, 820.413 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8811 | 0.8811 | 0.8811 | 0.0 | 72.29 Neigh | 0.097603 | 0.097603 | 0.097603 | 0.0 | 8.01 Comm | 0.015436 | 0.015436 | 0.015436 | 0.0 | 1.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21166 | 0.21166 | 0.21166 | 0.0 | 17.37 Other | | 0.01307 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1671 ave 1671 max 1671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14036 ave 14036 max 14036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14036 Ave neighs/atom = 3.509 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 253.041623177528, Press = 67.4956206203846 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.63 | 15.63 | 15.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.97299 129.97299 -1.7154527 -1.7154527 254.76022 254.76022 24998167 24998167 5.5453424 5.5453424 31000 130.1189 130.1189 -1.6917663 -1.6917663 254.99667 254.99667 29393439 29393439 4.7252391 4.7252391 Loop time of 0.992274 on 1 procs for 1000 steps with 4000 atoms Performance: 87.073 ns/day, 0.276 hours/ns, 1007.786 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68594 | 0.68594 | 0.68594 | 0.0 | 69.13 Neigh | 0.078449 | 0.078449 | 0.078449 | 0.0 | 7.91 Comm | 0.035482 | 0.035482 | 0.035482 | 0.0 | 3.58 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17875 | 0.17875 | 0.17875 | 0.0 | 18.01 Other | | 0.01362 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1569 ave 1569 max 1569 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11876 ave 11876 max 11876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11876 Ave neighs/atom = 2.969 Neighbor list builds = 32 Dangerous builds = 0 flag: Temp = 253.057343779528, Press = 65.106055349042 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.67 | 15.67 | 15.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 130.1189 130.1189 -1.6917663 -1.6917663 254.99667 254.99667 29393439 29393439 4.7252391 4.7252391 32000 130.55723 130.55723 -1.4409127 -1.4409127 255.35936 255.35936 34524893 34524893 4.0581651 4.0581651 Loop time of 0.802387 on 1 procs for 1000 steps with 4000 atoms Performance: 107.679 ns/day, 0.223 hours/ns, 1246.281 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5413 | 0.5413 | 0.5413 | 0.0 | 67.46 Neigh | 0.07674 | 0.07674 | 0.07674 | 0.0 | 9.56 Comm | 0.014498 | 0.014498 | 0.014498 | 0.0 | 1.81 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15686 | 0.15686 | 0.15686 | 0.0 | 19.55 Other | | 0.01296 | | | 1.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1448 ave 1448 max 1448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10124 ave 10124 max 10124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10124 Ave neighs/atom = 2.531 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 253.051654772584, Press = 62.8638537974749 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.75 | 15.75 | 15.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 130.55723 130.55723 -1.4409127 -1.4409127 255.35936 255.35936 34524893 34524893 4.0581651 4.0581651 33000 127.91648 127.91648 -1.2008616 -1.2008616 249.78625 249.78625 40569946 40569946 3.4090166 3.4090166 Loop time of 0.819954 on 1 procs for 1000 steps with 4000 atoms Performance: 105.372 ns/day, 0.228 hours/ns, 1219.581 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4991 | 0.4991 | 0.4991 | 0.0 | 60.87 Neigh | 0.10009 | 0.10009 | 0.10009 | 0.0 | 12.21 Comm | 0.014038 | 0.014038 | 0.014038 | 0.0 | 1.71 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19394 | 0.19394 | 0.19394 | 0.0 | 23.65 Other | | 0.01276 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1376 ave 1376 max 1376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8692 ave 8692 max 8692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8692 Ave neighs/atom = 2.173 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 253.058283059459, Press = 60.7590749832537 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.75 | 15.75 | 15.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 127.91648 127.91648 -1.2008616 -1.2008616 249.78625 249.78625 40569946 40569946 3.4090166 3.4090166 34000 129.45504 129.45504 -1.0260248 -1.0260248 252.42446 252.42446 47647872 47647872 2.9022848 2.9022848 Loop time of 0.7915 on 1 procs for 1000 steps with 4000 atoms Performance: 109.160 ns/day, 0.220 hours/ns, 1263.424 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49852 | 0.49852 | 0.49852 | 0.0 | 62.98 Neigh | 0.057667 | 0.057667 | 0.057667 | 0.0 | 7.29 Comm | 0.013577 | 0.013577 | 0.013577 | 0.0 | 1.72 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20916 | 0.20916 | 0.20916 | 0.0 | 26.43 Other | | 0.01254 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1295 ave 1295 max 1295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7552 ave 7552 max 7552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7552 Ave neighs/atom = 1.888 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 253.062062960226, Press = 58.7799510910279 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.8 | 15.8 | 15.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 129.45504 129.45504 -1.0260248 -1.0260248 252.42446 252.42446 47647872 47647872 2.9022848 2.9022848 35000 129.49045 129.49045 -0.85967093 -0.85967093 252.17114 252.17114 55908740 55908740 2.4665749 2.4665749 Loop time of 0.755911 on 1 procs for 1000 steps with 4000 atoms Performance: 114.299 ns/day, 0.210 hours/ns, 1322.907 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48617 | 0.48617 | 0.48617 | 0.0 | 64.32 Neigh | 0.054904 | 0.054904 | 0.054904 | 0.0 | 7.26 Comm | 0.013299 | 0.013299 | 0.013299 | 0.0 | 1.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18848 | 0.18848 | 0.18848 | 0.0 | 24.93 Other | | 0.01302 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1218 ave 1218 max 1218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6356 ave 6356 max 6356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6356 Ave neighs/atom = 1.589 Neighbor list builds = 36 Dangerous builds = 0 flag: Temp = 253.019055085326, Press = 56.9161768633895 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.88 | 15.88 | 15.88 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 129.49045 129.49045 -0.85967093 -0.85967093 252.17114 252.17114 55908740 55908740 2.4665749 2.4665749 36000 130.01362 130.01362 -0.82658118 -0.82658118 253.11924 253.11924 65595873 65595873 2.119872 2.119872 Loop time of 0.924748 on 1 procs for 1000 steps with 4000 atoms Performance: 93.431 ns/day, 0.257 hours/ns, 1081.376 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6254 | 0.6254 | 0.6254 | 0.0 | 67.63 Neigh | 0.074285 | 0.074285 | 0.074285 | 0.0 | 8.03 Comm | 0.012459 | 0.012459 | 0.012459 | 0.0 | 1.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20035 | 0.20035 | 0.20035 | 0.0 | 21.67 Other | | 0.01222 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1152 ave 1152 max 1152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5534 ave 5534 max 5534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5534 Ave neighs/atom = 1.3835 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 252.989110705687, Press = 55.1597104859017 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 130.01362 130.01362 -0.82658118 -0.82658118 253.11924 253.11924 65595873 65595873 2.119872 2.119872 37000 127.78871 127.78871 -0.57252106 -0.57252106 248.3235 248.3235 76978447 76978447 1.782294 1.782294 Loop time of 1.16297 on 1 procs for 1000 steps with 4000 atoms Performance: 74.293 ns/day, 0.323 hours/ns, 859.870 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6374 | 0.6374 | 0.6374 | 0.0 | 54.81 Neigh | 0.13307 | 0.13307 | 0.13307 | 0.0 | 11.44 Comm | 0.012043 | 0.012043 | 0.012043 | 0.0 | 1.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30862 | 0.30862 | 0.30862 | 0.0 | 26.54 Other | | 0.07181 | | | 6.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1100 ave 1100 max 1100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4634 ave 4634 max 4634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4634 Ave neighs/atom = 1.1585 Neighbor list builds = 39 Dangerous builds = 0 flag: Temp = 252.988652755961, Press = 53.5024755133956 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.04 | 16.04 | 16.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 127.78871 127.78871 -0.57252106 -0.57252106 248.3235 248.3235 76978447 76978447 1.782294 1.782294 38000 130.37131 130.37131 -0.56344431 -0.56344431 253.30215 253.30215 90283564 90283564 1.5421657 1.5421657 Loop time of 1.14714 on 1 procs for 1000 steps with 4000 atoms Performance: 75.318 ns/day, 0.319 hours/ns, 871.737 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.61291 | 0.61291 | 0.61291 | 0.0 | 53.43 Neigh | 0.13626 | 0.13626 | 0.13626 | 0.0 | 11.88 Comm | 0.01176 | 0.01176 | 0.01176 | 0.0 | 1.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35427 | 0.35427 | 0.35427 | 0.0 | 30.88 Other | | 0.03191 | | | 2.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1033 ave 1033 max 1033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3954 ave 3954 max 3954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3954 Ave neighs/atom = 0.9885 Neighbor list builds = 41 Dangerous builds = 0 flag: Temp = 252.976399032231, Press = 51.9365900317676 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.11 | 16.11 | 16.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.37131 130.37131 -0.56344431 -0.56344431 253.30215 253.30215 90283564 90283564 1.5421657 1.5421657 39000 130.39185 130.39185 -0.51494772 -0.51494772 253.24807 253.24807 1.0591687e+08 1.0591687e+08 1.318124 1.318124 Loop time of 1.1128 on 1 procs for 1000 steps with 4000 atoms Performance: 77.642 ns/day, 0.309 hours/ns, 898.635 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68739 | 0.68739 | 0.68739 | 0.0 | 61.77 Neigh | 0.16936 | 0.16936 | 0.16936 | 0.0 | 15.22 Comm | 0.031299 | 0.031299 | 0.031299 | 0.0 | 2.81 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.213 | 0.213 | 0.213 | 0.0 | 19.14 Other | | 0.0117 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 963 ave 963 max 963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3374 ave 3374 max 3374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3374 Ave neighs/atom = 0.8435 Neighbor list builds = 43 Dangerous builds = 0 flag: Temp = 253.001572858775, Press = 50.4554948021159 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.31 | 16.31 | 16.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 130.39185 130.39185 -0.51494772 -0.51494772 253.24807 253.24807 1.0591687e+08 1.0591687e+08 1.318124 1.318124 40000 131.87725 131.87725 -0.40069633 -0.40069633 255.90065 255.90065 1.2416612e+08 1.2416612e+08 1.1417664 1.1417664 Loop time of 1.06829 on 1 procs for 1000 steps with 4000 atoms Performance: 80.877 ns/day, 0.297 hours/ns, 936.073 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59772 | 0.59772 | 0.59772 | 0.0 | 55.95 Neigh | 0.13986 | 0.13986 | 0.13986 | 0.0 | 13.09 Comm | 0.031223 | 0.031223 | 0.031223 | 0.0 | 2.92 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28793 | 0.28793 | 0.28793 | 0.0 | 26.95 Other | | 0.01153 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 912 ave 912 max 912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2806 ave 2806 max 2806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2806 Ave neighs/atom = 0.7015 Neighbor list builds = 46 Dangerous builds = 0 flag: Temp = 253.004042492474, Press = 49.0526888911104 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 16.36 | 16.36 | 16.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 131.87725 131.87725 -0.40069633 -0.40069633 255.90065 255.90065 1.2416612e+08 1.2416612e+08 1.1417664 1.1417664 41000 129.71691 129.71691 -0.35511485 -0.35511485 251.63314 251.63314 1.4552903e+08 1.4552903e+08 0.9503122 0.9503122 Loop time of 1.07462 on 1 procs for 1000 steps with 4000 atoms Performance: 80.401 ns/day, 0.299 hours/ns, 930.565 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5983 | 0.5983 | 0.5983 | 0.0 | 55.68 Neigh | 0.16631 | 0.16631 | 0.16631 | 0.0 | 15.48 Comm | 0.030945 | 0.030945 | 0.030945 | 0.0 | 2.88 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.2676 | 0.2676 | 0.2676 | 0.0 | 24.90 Other | | 0.01142 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 843 ave 843 max 843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2436 ave 2436 max 2436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2436 Ave neighs/atom = 0.609 Neighbor list builds = 48 Dangerous builds = 0 ERROR: System volume 145529030.879081 A^3 has become larger than 144444444.190373 A^3. Aborting calculation. Total wall time: 0:09:02