LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 4.37328 4.37328 4.37328 Created orthogonal box = (0 0 0) to (43.7328 43.7328 43.7328) 1 by 1 by 1 MPI processor grid Created 2000 atoms create_atoms CPU = 0.000292063 secs Reading potential file ./SM_259779394709_000-files/b'ffield_KIM.eim' with DATE: 2010-08-31 Initial system volume: 83641.4872647877 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 = 9.4144 ghost atom cutoff = 9.4144 binsize = 4.7072, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair eim, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -2189.86 -2189.86 -2265.6074 -2265.6074 293.15 293.15 83641.487 83641.487 967.30743 967.30743 1000 -2111.8416 -2111.8416 -2184.9459 -2184.9459 282.92156 282.92156 85119.914 85119.914 16.952346 16.952346 Loop time of 9.86827 on 1 procs for 1000 steps with 2000 atoms Performance: 8.755 ns/day, 2.741 hours/ns, 101.335 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5791 | 9.5791 | 9.5791 | 0.0 | 97.07 Neigh | 0.03012 | 0.03012 | 0.03012 | 0.0 | 0.31 Comm | 0.04448 | 0.04448 | 0.04448 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18369 | 0.18369 | 0.18369 | 0.0 | 1.86 Other | | 0.03089 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69291 ave 69291 max 69291 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69291 Ave neighs/atom = 34.6455 Neighbor list builds = 5 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) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -2111.8416 -2111.8416 -2184.9459 -2184.9459 282.92156 282.92156 85119.914 85119.914 16.952346 16.952346 2000 -2112.0602 -2112.0602 -2186.9357 -2186.9357 289.77571 289.77571 85199.885 85199.885 -198.8506 -198.8506 Loop time of 10.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 8.148 ns/day, 2.945 hours/ns, 94.307 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.269 | 10.269 | 10.269 | 0.0 | 96.85 Neigh | 0.094532 | 0.094532 | 0.094532 | 0.0 | 0.89 Comm | 0.044981 | 0.044981 | 0.044981 | 0.0 | 0.42 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.18404 | 0.18404 | 0.18404 | 0.0 | 1.74 Other | | 0.01066 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69758 ave 69758 max 69758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69758 Ave neighs/atom = 34.879 Neighbor list builds = 10 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) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -2112.0602 -2112.0602 -2186.9357 -2186.9357 289.77571 289.77571 85199.885 85199.885 -198.8506 -198.8506 3000 -2112.6317 -2112.6317 -2189.3969 -2189.3969 297.08927 297.08927 85041.992 85041.992 53.986799 53.986799 Loop time of 11.3691 on 1 procs for 1000 steps with 2000 atoms Performance: 7.600 ns/day, 3.158 hours/ns, 87.957 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.964 | 10.964 | 10.964 | 0.0 | 96.44 Neigh | 0.084618 | 0.084618 | 0.084618 | 0.0 | 0.74 Comm | 0.045106 | 0.045106 | 0.045106 | 0.0 | 0.40 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24492 | 0.24492 | 0.24492 | 0.0 | 2.15 Other | | 0.03055 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69636 ave 69636 max 69636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69636 Ave neighs/atom = 34.818 Neighbor list builds = 10 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) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -2112.6317 -2112.6317 -2189.3969 -2189.3969 297.08927 297.08927 85041.992 85041.992 53.986799 53.986799 4000 -2111.8073 -2111.8073 -2185.2615 -2185.2615 284.27546 284.27546 84964.953 84964.953 298.99753 298.99753 Loop time of 9.56463 on 1 procs for 1000 steps with 2000 atoms Performance: 9.033 ns/day, 2.657 hours/ns, 104.552 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 | 9.1816 | 9.1816 | 9.1816 | 0.0 | 96.00 Neigh | 0.063673 | 0.063673 | 0.063673 | 0.0 | 0.67 Comm | 0.10494 | 0.10494 | 0.10494 | 0.0 | 1.10 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2039 | 0.2039 | 0.2039 | 0.0 | 2.13 Other | | 0.01046 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69822 ave 69822 max 69822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69822 Ave neighs/atom = 34.911 Neighbor list builds = 10 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) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -2111.8073 -2111.8073 -2185.2615 -2185.2615 284.27546 284.27546 84964.953 84964.953 298.99753 298.99753 5000 -2111.6411 -2111.6411 -2188.3056 -2188.3056 296.69948 296.69948 85247.91 85247.91 -269.43544 -269.43544 Loop time of 11.0092 on 1 procs for 1000 steps with 2000 atoms Performance: 7.848 ns/day, 3.058 hours/ns, 90.833 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair 10.649 | 10.649 | 10.649 | 0.0 | 96.93 Neigh | 0.055477 | 0.055477 | 0.055477 | 0.0 | 0.50 Comm | 0.085392 | 0.085392 | 0.085392 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16533 | 0.16533 | 0.16533 | 0.0 | 1.50 Other | | 0.03052 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69468 ave 69468 max 69468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69468 Ave neighs/atom = 34.734 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 316.311075204404, Press = 8.94752635203643 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -2100.6516 -2100.6516 -2182.3213 -2182.3213 316.07015 316.07015 85076.564 85076.564 299.36832 299.36832 6000 -2100.4024 -2100.4024 -2180.5922 -2180.5922 310.34272 310.34272 85533.04 85533.04 -605.13523 -605.13523 Loop time of 10.9543 on 1 procs for 1000 steps with 2000 atoms Performance: 7.887 ns/day, 3.043 hours/ns, 91.288 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.667 | 10.667 | 10.667 | 0.0 | 97.38 Neigh | 0.024518 | 0.024518 | 0.024518 | 0.0 | 0.22 Comm | 0.025126 | 0.025126 | 0.025126 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20724 | 0.20724 | 0.20724 | 0.0 | 1.89 Other | | 0.03046 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69219 ave 69219 max 69219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69219 Ave neighs/atom = 34.6095 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.79048033496, Press = 2.86668848619087 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.498 | 3.498 | 3.498 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -2100.4024 -2100.4024 -2180.5922 -2180.5922 310.34272 310.34272 85533.04 85533.04 -605.13523 -605.13523 7000 -2104.3251 -2104.3251 -2184.5771 -2184.5771 310.58346 310.58346 84912.655 84912.655 530.77872 530.77872 Loop time of 10.8019 on 1 procs for 1000 steps with 2000 atoms Performance: 7.999 ns/day, 3.001 hours/ns, 92.576 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 | 10.492 | 10.492 | 10.492 | 0.0 | 97.13 Neigh | 0.10637 | 0.10637 | 0.10637 | 0.0 | 0.98 Comm | 0.045259 | 0.045259 | 0.045259 | 0.0 | 0.42 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.14772 | 0.14772 | 0.14772 | 0.0 | 1.37 Other | | 0.01041 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69874 ave 69874 max 69874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69874 Ave neighs/atom = 34.937 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.894086754782, Press = 13.4750933543812 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI racation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -2133.5004 -2133.5004 -2199.0015 -2199.0015 253.49601 253.49601 85030.178 85030.178 -286.66503 -286.66503 8000 -2132.2303 -2132.2303 -2196.9934 -2196.9934 250.63988 250.63988 85023.927 85023.927 -243.35293 -243.35293 Loop time of 10.9559 on 1 procs for 1000 steps with 2000 atoms Performance: 7.886 ns/day, 3.043 hours/ns, 91.275 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.604 | 10.604 | 10.604 | 0.0 | 96.79 Neigh | 0.039031 | 0.039031 | 0.039031 | 0.0 | 0.36 Comm | 0.084969 | 0.084969 | 0.084969 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19735 | 0.19735 | 0.19735 | 0.0 | 1.80 Other | | 0.0307 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68977 ave 68977 max 68977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68977 Ave neighs/atom = 34.4885 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.264118577916, Press = 4.58374834003828 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -2132.2303 -2132.2303 -2196.9934 -2196.9934 250.63988 250.63988 85023.927 85023.927 -243.35293 -243.35293 9000 -2133.6911 -2133.6911 -2199.2877 -2199.2877 253.86561 253.86561 84971.758 84971.758 -176.64552 -176.64552 Loop time of 10.8107 on 1 procs for 1000 steps with 2000 atoms Performance: 7.992 ns/day, 3.003 hours/ns, 92.501 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.453 | 10.453 | 10.453 | 0.0 | 96.69 Neigh | 0.05556 | 0.05556 | 0.05556 | 0.0 | 0.51 Comm | 0.084765 | 0.084765 | 0.084765 | 0.0 | 0.78 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16669 | 0.16669 | 0.16669 | 0.0 | 1.54 Other | | 0.05074 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69202 ave 69202 max 69202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69202 Ave neighs/atom = 34.601 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.509987548637, Press = 2.28769239040842 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -2133.6911 -2133.6911 -2199.2877 -2199.2877 253.86561 253.86561 84971.758 84971.758 -176.64552 -176.64552 10000 -2133.1573 -2133.1573 -2195.8557 -2195.8557 242.64955 242.64955 84983.376 84983.376 -129.44541 -129.44541 Loop time of 11.0617 on 1 procs for 1000 steps with 2000 atoms Performance: 7.811 ns/day, 3.073 hours/ns, 90.402 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.709 | 10.709 | 10.709 | 0.0 | 96.81 Neigh | 0.011551 | 0.011551 | 0.011551 | 0.0 | 0.10 Comm | 0.10507 | 0.10507 | 0.10507 | 0.0 | 0.95 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22562 | 0.22562 | 0.22562 | 0.0 | 2.04 Other | | 0.01093 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69026 ave 69026 max 69026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69026 Ave neighs/atom = 34.513 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.699380566389, Press = 1.51084870713992 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -2133.1573 -2133.1573 -2195.8557 -2195.8557 242.64955 242.64955 84983.376 84983.376 -129.44541 -129.44541 11000 -2132.4169 -2132.4169 -2198.507 -2198.507 255.77535 255.77535 84959.463 84959.463 -131.41786 -131.41786 Loop time of 10.6607 on 1 procs for 1000 steps with 2000 atoms Performance: 8.105 ns/day, 2.961 hours/ns, 93.802 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.325 | 10.325 | 10.325 | 0.0 | 96.85 Neigh | 0.0043259 | 0.0043259 | 0.0043259 | 0.0 | 0.04 Comm | 0.024265 | 0.024265 | 0.024265 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25635 | 0.25635 | 0.25635 | 0.0 | 2.40 Other | | 0.05078 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68907 ave 68907 max 68907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68907 Ave neighs/atom = 34.4535 Neighbor list builds = 2 Dangerous builds = 0 flag: Temp = 253.663504957961, Press = 0.840664579908786 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -2132.4169 -2132.4169 -2198.507 -2198.507 255.77535 255.77535 84959.463 84959.463 -131.41786 -131.41786 12000 -2134.1882 -2134.1882 -2199.8151 -2199.8151 253.98266 253.98266 84958.187 84958.187 -187.47334 -187.47334 Loop time of 10.4242 on 1 procs for 1000 steps with 2000 atoms Performance: 8.288 ns/day, 2.896 hours/ns, 95.931 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.044 | 10.044 | 10.044 | 0.0 | 96.35 Neigh | 0.05857 | 0.05857 | 0.05857 | 0.0 | 0.56 Comm | 0.044919 | 0.044919 | 0.044919 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2666 | 0.2666 | 0.2666 | 0.0 | 2.56 Other | | 0.0105 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69052 ave 69052 max 69052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69052 Ave neighs/atom = 34.526 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.674482611534, Press = 0.435528103875863 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -2134.1882 -2134.1882 -2199.8151 -2199.8151 253.98266 253.98266 84958.187 84958.187 -187.47334 -187.47334 13000 -2133.2569 -2133.2569 -2198.2576 -2198.2576 251.5592 251.5592 85122.83 85122.83 -510.71646 -510.71646 Loop time of 10.6719 on 1 procs for 1000 steps with 2000 atoms Performance: 8.096 ns/day, 2.964 hours/ns, 93.704 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.393 | 10.393 | 10.393 | 0.0 | 97.39 Neigh | 0.017664 | 0.017664 | 0.017664 | 0.0 | 0.17 Comm | 0.045565 | 0.045565 | 0.045565 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16516 | 0.16516 | 0.16516 | 0.0 | 1.55 Other | | 0.05053 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68899 ave 68899 max 68899 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68899 Ave neighs/atom = 34.4495 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.854796422763, Press = 0.167831509606142 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -2133.2569 -2133.2569 -2198.2576 -2198.2576 251.5592 251.5592 85122.83 85122.83 -510.71646 -510.71646 14000 -2133.4138 -2133.4138 -2197.0164 -2197.0164 246.14868 246.14868 85163.723 85163.723 -540.13692 -540.13692 Loop time of 11.2592 on 1 procs for 1000 steps with 2000 atoms Performance: 7.674 ns/day, 3.128 hours/ns, 88.816 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.852 | 10.852 | 10.852 | 0.0 | 96.38 Neigh | 0.059706 | 0.059706 | 0.059706 | 0.0 | 0.53 Comm | 0.065154 | 0.065154 | 0.065154 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27187 | 0.27187 | 0.27187 | 0.0 | 2.41 Other | | 0.01068 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69417 ave 69417 max 69417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69417 Ave neighs/atom = 34.7085 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.845222430575, Press = 0.151774243306299 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -2133.4138 -2133.4138 -2197.0164 -2197.0164 246.14868 246.14868 85163.723 85163.723 -540.13692 -540.13692 15000 -2134.1743 -2134.1743 -2200.6109 -2200.6109 257.11669 257.11669 85057.584 85057.584 -425.24965 -425.24965 Loop time of 10.9418 on 1 procs for 1000 steps with 2000 atoms Performance: 7.896 ns/day, 3.039 hours/ns, 91.392 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.588 | 10.588 | 10.588 | 0.0 | 96.77 Neigh | 0.060779 | 0.060779 | 0.060779 | 0.0 | 0.56 Comm | 0.045102 | 0.045102 | 0.045102 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23695 | 0.23695 | 0.23695 | 0.0 | 2.17 Other | | 0.01049 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69054 ave 69054 max 69054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69054 Ave neighs/atom = 34.527 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.718462147343, Press = 0.373787926287507 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -2134.1743 -2134.1743 -2200.6109 -2200.6109 257.11669 257.11669 85057.584 85057.584 -425.24965 -425.24965 16000 -2133.8458 -2133.8458 -2199.8929 -2199.8929 255.60917 255.60917 84979.541 84979.541 -211.15962 -211.15962 Loop time of 10.7867 on 1 procs for 1000 steps with 2000 atoms Performance: 8.010 ns/day, 2.996 hours/ns, 92.707 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.451 | 10.451 | 10.451 | 0.0 | 96.88 Neigh | 0.013615 | 0.013615 | 0.013615 | 0.0 | 0.13 Comm | 0.044768 | 0.044768 | 0.044768 | 0.0 | 0.42 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.22702 | 0.22702 | 0.22702 | 0.0 | 2.10 Other | | 0.05068 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68947 ave 68947 max 68947 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68947 Ave neighs/atom = 34.4735 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.768126237599, Press = 0.142476795838473 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -2133.8458 -2133.8458 -2199.8929 -2199.8929 255.60917 255.60917 84979.541 84979.541 -211.15962 -211.15962 17000 -2129.6969 -2129.6969 -2196.5033 -2196.5033 258.54734 258.54734 84980.914 84980.914 -107.25235 -107.25235 Loop time of 10.6741 on 1 procs for 1000 steps with 2000 atoms Performance: 8.094 ns/day, 2.965 hours/ns, 93.685 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.309 | 10.309 | 10.309 | 0.0 | 96.58 Neigh | 0.031938 | 0.031938 | 0.031938 | 0.0 | 0.30 Comm | 0.09487 | 0.09487 | 0.09487 | 0.0 | 0.89 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2277 | 0.2277 | 0.2277 | 0.0 | 2.13 Other | | 0.01065 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69368 ave 69368 max 69368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69368 Ave neighs/atom = 34.684 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.84236296537, Press = 0.38035674412464 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -2129.6969 -2129.6969 -2196.5033 -2196.5033 258.54734 258.54734 84980.914 84980.914 -107.25235 -107.25235 18000 -2133.2752 -2133.2752 -2198.5469 -2198.5469 252.60837 252.60837 84888.041 84888.041 -20.420432 -20.420432 Loop time of 10.6692 on 1 procs for 1000 steps with 2000 atoms Performance: 8.098 ns/day, 2.964 hours/ns, 93.728 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 | 10.28 | 10.28 | 10.28 | 0.0 | 96.35 Neigh | 0.015906 | 0.015906 | 0.015906 | 0.0 | 0.15 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.98 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23754 | 0.23754 | 0.23754 | 0.0 | 2.23 Other | | 0.03078 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69080 ave 69080 max 69080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69080 Ave neighs/atom = 34.54 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.923192938317, Press = 0.23055339646862 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -2133.2752 -2133.2752 -2198.5469 -2198.5469 252.60837 252.60837 84888.041 84888.041 -20.420432 -20.420432 19000 -2131.5131 -2131.5131 -2198.9727 -2198.9727 261.07564 261.07564 84858.47 84858.47 77.170796 77.170796 Loop time of 11.0592 on 1 procs for 1000 steps with 2000 atoms Performance: 7.812 ns/day, 3.072 hours/ns, 90.422 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.702 | 10.702 | 10.702 | 0.0 | 96.77 Neigh | 0.034053 | 0.034053 | 0.034053 | 0.0 | 0.31 Comm | 0.06474 | 0.06474 | 0.06474 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22797 | 0.22797 | 0.22797 | 0.0 | 2.06 Other | | 0.03065 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69214 ave 69214 max 69214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69214 Ave neighs/atom = 34.607 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.846730323134, Press = 0.235843700305037 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -2131.5131 -2131.5131 -2198.9727 -2198.9727 261.07564 261.07564 84858.47 84858.47 77.170796 77.170796 20000 -2130.1233 -2130.1233 -2197.3233 -2197.3233 260.071 260.071 84880.312 84880.312 99.214862 99.214862 Loop time of 10.8708 on 1 procs for 1000 steps with 2000 atoms Performance: 7.948 ns/day, 3.020 hours/ns, 91.989 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.554 | 10.554 | 10.554 | 0.0 | 97.09 Neigh | 0.054745 | 0.054745 | 0.054745 | 0.0 | 0.50 Comm | 0.064859 | 0.064859 | 0.064859 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18643 | 0.18643 | 0.18643 | 0.0 | 1.71 Other | | 0.01069 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69199 ave 69199 max 69199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69199 Ave neighs/atom = 34.5995 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.838424932903, Press = 0.514664424989028 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -2130.1233 -2130.1233 -2197.3233 -2197.3233 260.071 260.071 84880.312 84880.312 99.214862 99.214862 21000 -2134.0099 -2134.0099 -2199.812 -2199.812 254.66121 254.66121 84811.246 84811.246 128.96623 128.96623 Loop time of 10.2393 on 1 procs for 1000 steps with 2000 atoms Performance: 8.438 ns/day, 2.844 hours/ns, 97.663 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9937 | 9.9937 | 9.9937 | 0.0 | 97.60 Neigh | 0.061811 | 0.061811 | 0.061811 | 0.0 | 0.60 Comm | 0.045087 | 0.045087 | 0.045087 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.10766 | 0.10766 | 0.10766 | 0.0 | 1.05 Other | | 0.031 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69132 ave 69132 max 69132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69132 Ave neighs/atom = 34.566 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.945698175131, Press = 0.676204102189699 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -2134.0099 -2134.0099 -2199.812 -2199.812 254.66121 254.66121 84811.246 84811.246 128.96623 128.96623 22000 -2131.4597 -2131.4597 -2199.1888 -2199.1888 262.11848 262.11848 84785.906 84785.906 217.81195 217.81195 Loop time of 11.0566 on 1 procs for 1000 steps with 2000 atoms Performance: 7.814 ns/day, 3.071 hours/ns, 90.444 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.732 | 10.732 | 10.732 | 0.0 | 97.07 Neigh | 0.031464 | 0.031464 | 0.031464 | 0.0 | 0.28 Comm | 0.024546 | 0.024546 | 0.024546 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22745 | 0.22745 | 0.22745 | 0.0 | 2.06 Other | | 0.04067 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69484 ave 69484 max 69484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69484 Ave neighs/atom = 34.742 Neighbor list builds = 5 Dangerous builds = 0 flag: Temp = 253.92902471025, Press = 0.878119280123682 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -2131.4597 -2131.4597 -2199.1888 -2199.1888 262.11848 262.11848 84785.906 84785.906 217.81195 217.81195 23000 -2130.8706 -2130.8706 -2197.6383 -2197.6383 258.39766 258.39766 84751.23 84751.23 303.27099 303.27099 Loop time of 10.4507 on 1 procs for 1000 steps with 2000 atoms Performance: 8.267 ns/day, 2.903 hours/ns, 95.687 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.126 | 10.126 | 10.126 | 0.0 | 96.89 Neigh | 0.081969 | 0.081969 | 0.081969 | 0.0 | 0.78 Comm | 0.04499 | 0.04499 | 0.04499 | 0.0 | 0.43 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16716 | 0.16716 | 0.16716 | 0.0 | 1.60 Other | | 0.03059 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69513 ave 69513 max 69513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69513 Ave neighs/atom = 34.7565 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.860833317067, Press = 1.10211436650808 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -2130.8706 -2130.8706 -2197.6383 -2197.6383 258.39766 258.39766 84751.23 84751.23 303.27099 303.27099 24000 -2134.0212 -2134.0212 -2199.7645 -2199.7645 254.43347 254.43347 84747.062 84747.062 257.63488 257.63488 Loop time of 10.2945 on 1 procs for 1000 steps with 2000 atoms Performance: 8.393 ns/day, 2.860 hours/ns, 97.139 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9813 | 9.9813 | 9.9813 | 0.0 | 96.96 Neigh | 0.066874 | 0.066874 | 0.066874 | 0.0 | 0.65 Comm | 0.08716 | 0.08716 | 0.08716 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14836 | 0.14836 | 0.14836 | 0.0 | 1.44 Other | | 0.01076 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69090 ave 69090 max 69090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69090 Ave neighs/atom = 34.545 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.955205560406, Press = 0.881040911205939 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -2134.0212 -2134.0212 -2199.7645 -2199.7645 254.43347 254.43347 84747.062 84747.062 257.63488 257.63488 25000 -2131.2661 -2131.2661 -2197.7752 -2197.7752 257.39721 257.39721 84778.962 84778.962 223.75151 223.75151 Loop time of 11.3154 on 1 procs for 1000 steps with 2000 atoms Performance: 7.636 ns/day, 3.143 hours/ns, 88.375 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.96 | 10.96 | 10.96 | 0.0 | 96.86 Neigh | 0.041842 | 0.041842 | 0.041842 | 0.0 | 0.37 Comm | 0.11544 | 0.11544 | 0.11544 | 0.0 | 1.02 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.18753 | 0.18753 | 0.18753 | 0.0 | 1.66 Other | | 0.01063 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69395 ave 69395 max 69395 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69395 Ave neighs/atom = 34.6975 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.928491489019, Press = 1.02252677365795 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -2131.2661 -2131.2661 -2197.7752 -2197.7752 257.39721 257.39721 84778.962 84778.962 223.75151 223.75151 26000 -2131.84 -2131.84 -2198.1194 -2198.1194 256.50791 256.50791 84806.946 84806.946 168.65905 168.65905 Loop time of 11.0618 on 1 procs for 1000 steps with 2000 atoms Performance: 7.811 ns/day, 3.073 hours/ns, 90.401 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.75 | 10.75 | 10.75 | 0.0 | 97.18 Neigh | 0.037397 | 0.037397 | 0.037397 | 0.0 | 0.34 Comm | 0.04516 | 0.04516 | 0.04516 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19758 | 0.19758 | 0.19758 | 0.0 | 1.79 Other | | 0.03136 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69436 ave 69436 max 69436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69436 Ave neighs/atom = 34.718 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.918638287878, Press = 0.760298777808271 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -2131.84 -2131.84 -2198.1194 -2198.1194 256.50791 256.50791 84806.946 84806.946 168.65905 168.65905 27000 -2134.0795 -2134.0795 -2199.4382 -2199.4382 252.94472 252.94472 84791.636 84791.636 158.16036 158.16036 Loop time of 10.6112 on 1 procs for 1000 steps with 2000 atoms Performance: 8.142 ns/day, 2.948 hours/ns, 94.240 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.281 | 10.281 | 10.281 | 0.0 | 96.88 Neigh | 0.017846 | 0.017846 | 0.017846 | 0.0 | 0.17 Comm | 0.044999 | 0.044999 | 0.044999 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21728 | 0.21728 | 0.21728 | 0.0 | 2.05 Other | | 0.05051 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69313 ave 69313 max 69313 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69313 Ave neighs/atom = 34.6565 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.812207904323, Press = 0.611922125376624 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -2134.0795 -2134.0795 -2199.4382 -2199.4382 252.94472 252.94472 84791.636 84791.636 158.16036 158.16036 28000 -2132.7976 -2132.7976 -2198.4939 -2198.4939 254.25138 254.25138 84831.574 84831.574 143.87335 143.87335 Loop time of 10.0709 on 1 procs for 1000 steps with 2000 atoms Performance: 8.579 ns/day, 2.797 hours/ns, 99.296 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7716 | 9.7716 | 9.7716 | 0.0 | 97.03 Neigh | 0.0066521 | 0.0066521 | 0.0066521 | 0.0 | 0.07 Comm | 0.064541 | 0.064541 | 0.064541 | 0.0 | 0.64 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.16715 | 0.16715 | 0.16715 | 0.0 | 1.66 Other | | 0.06087 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68911 ave 68911 max 68911 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68911 Ave neighs/atom = 34.4555 Neighbor list builds = 3 Dangerous builds = 0 flag: Temp = 253.749690523461, Press = 0.639384430947124 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -2132.7976 -2132.7976 -2198.4939 -2198.4939 254.25138 254.25138 84831.574 84831.574 143.87335 143.87335 29000 -2135.4718 -2135.4718 -2199.2731 -2199.2731 246.91772 246.91772 84857.722 84857.722 19.467467 19.467467 Loop time of 10.1204 on 1 procs for 1000 steps with 2000 atoms Performance: 8.537 ns/day, 2.811 hours/ns, 98.810 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8787 | 9.8787 | 9.8787 | 0.0 | 97.61 Neigh | 0.040011 | 0.040011 | 0.040011 | 0.0 | 0.40 Comm | 0.044593 | 0.044593 | 0.044593 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.12644 | 0.12644 | 0.12644 | 0.0 | 1.25 Other | | 0.0306 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69271 ave 69271 max 69271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69271 Ave neighs/atom = 34.6355 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.71600023373, Press = 0.49004599163696 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -2135.4718 -2135.4718 -2199.2731 -2199.2731 246.91772 246.91772 84857.722 84857.722 19.467467 19.467467 30000 -2132.6765 -2132.6765 -2197.2357 -2197.2357 249.85071 249.85071 84886.251 84886.251 -5.0247298 -5.0247298 Loop time of 10.9908 on 1 procs for 1000 steps with 2000 atoms Performance: 7.861 ns/day, 3.053 hours/ns, 90.985 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.581 | 10.581 | 10.581 | 0.0 | 96.27 Neigh | 0.085753 | 0.085753 | 0.085753 | 0.0 | 0.78 Comm | 0.065432 | 0.065432 | 0.065432 | 0.0 | 0.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2478 | 0.2478 | 0.2478 | 0.0 | 2.25 Other | | 0.01085 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69342 ave 69342 max 69342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69342 Ave neighs/atom = 34.671 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.585649573191, Press = 0.831122040238002 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -2132.6765 -2132.6765 -2197.2357 -2197.2357 249.85071 249.85071 84886.251 84886.251 -5.0247298 -5.0247298 31000 -2135.1302 -2135.1302 -2199.5273 -2199.5273 249.22362 249.22362 84912.802 84912.802 -99.086696 -99.086696 Loop time of 10.1443 on 1 procs for 1000 steps with 2000 atoms Performance: 8.517 ns/day, 2.818 hours/ns, 98.577 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8876 | 9.8876 | 9.8876 | 0.0 | 97.47 Neigh | 0.015706 | 0.015706 | 0.015706 | 0.0 | 0.15 Comm | 0.045493 | 0.045493 | 0.045493 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15477 | 0.15477 | 0.15477 | 0.0 | 1.53 Other | | 0.04067 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69438 ave 69438 max 69438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69438 Ave neighs/atom = 34.719 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.567314382227, Press = 1.12952750190201 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -2135.1302 -2135.1302 -2199.5273 -2199.5273 249.22362 249.22362 84912.802 84912.802 -99.086696 -99.086696 32000 -2132.631 -2132.631 -2197.9544 -2197.9544 252.80832 252.80832 84928.708 84928.708 -62.32023 -62.32023 Loop time of 11.0201 on 1 procs for 1000 steps with 2000 atoms Performance: 7.840 ns/day, 3.061 hours/ns, 90.743 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.717 | 10.717 | 10.717 | 0.0 | 97.25 Neigh | 0.038597 | 0.038597 | 0.038597 | 0.0 | 0.35 Comm | 0.045048 | 0.045048 | 0.045048 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14862 | 0.14862 | 0.14862 | 0.0 | 1.35 Other | | 0.0706 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69160 ave 69160 max 69160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69160 Ave neighs/atom = 34.58 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.536079880598, Press = 0.779275024238476 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -2132.631 -2132.631 -2197.9544 -2197.9544 252.80832 252.80832 84928.708 84928.708 -62.32023 -62.32023 33000 -2131.6623 -2131.6623 -2197.1001 -2197.1001 253.25109 253.25109 84925.051 84925.051 -29.280532 -29.280532 Loop time of 11.3359 on 1 procs for 1000 steps with 2000 atoms Performance: 7.622 ns/day, 3.149 hours/ns, 88.215 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.936 | 10.936 | 10.936 | 0.0 | 96.48 Neigh | 0.036033 | 0.036033 | 0.036033 | 0.0 | 0.32 Comm | 0.065129 | 0.065129 | 0.065129 | 0.0 | 0.57 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2675 | 0.2675 | 0.2675 | 0.0 | 2.36 Other | | 0.03077 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68969 ave 68969 max 68969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68969 Ave neighs/atom = 34.4845 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.495774631365, Press = 0.34189658996965 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -2131.6623 -2131.6623 -2197.1001 -2197.1001 253.25109 253.25109 84925.051 84925.051 -29.280532 -29.280532 34000 -2131.1709 -2131.1709 -2197.0652 -2197.0652 255.01795 255.01795 84920.884 84920.884 -40.457323 -40.457323 Loop time of 10.2373 on 1 procs for 1000 steps with 2000 atoms Performance: 8.440 ns/day, 2.844 hours/ns, 97.682 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8553 | 9.8553 | 9.8553 | 0.0 | 96.27 Neigh | 0.028942 | 0.028942 | 0.028942 | 0.0 | 0.28 Comm | 0.084811 | 0.084811 | 0.084811 | 0.0 | 0.83 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23737 | 0.23737 | 0.23737 | 0.0 | 2.32 Other | | 0.03084 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69009 ave 69009 max 69009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69009 Ave neighs/atom = 34.5045 Neighbor list builds = 4 Dangerous builds = 0 flag: Temp = 253.427280570429, Press = 0.262497919996726 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -2131.1709 -2131.1709 -2197.0652 -2197.0652 255.01795 255.01795 84920.884 84920.884 -40.457323 -40.457323 35000 -2133.712 -2133.712 -2200.4106 -2200.4106 258.13031 258.13031 84860.442 84860.442 11.614366 11.614366 Loop time of 10.6239 on 1 procs for 1000 steps with 2000 atoms Performance: 8.133 ns/day, 2.951 hours/ns, 94.127 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 | 10.292 | 10.292 | 10.292 | 0.0 | 96.87 Neigh | 0.077251 | 0.077251 | 0.077251 | 0.0 | 0.73 Comm | 0.054806 | 0.054806 | 0.054806 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18944 | 0.18944 | 0.18944 | 0.0 | 1.78 Other | | 0.01079 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69349 ave 69349 max 69349 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69349 Ave neighs/atom = 34.6745 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.417006043634, Press = 0.27261847361126 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -2133.712 -2133.712 -2200.4106 -2200.4106 258.13031 258.13031 84860.442 84860.442 11.614366 11.614366 36000 -2133.3722 -2133.3722 -2198.8651 -2198.8651 253.46422 253.46422 84872.771 84872.771 -1.4044227 -1.4044227 Loop time of 10.65 on 1 procs for 1000 steps with 2000 atoms Performance: 8.113 ns/day, 2.958 hours/ns, 93.897 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 96.61 Neigh | 0.017959 | 0.017959 | 0.017959 | 0.0 | 0.17 Comm | 0.065074 | 0.065074 | 0.065074 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24712 | 0.24712 | 0.24712 | 0.0 | 2.32 Other | | 0.0306 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69298 ave 69298 max 69298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69298 Ave neighs/atom = 34.649 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.48328606734, Press = 0.242272383771382 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -2133.3722 -2133.3722 -2198.8651 -2198.8651 253.46422 253.46422 84872.771 84872.771 -1.4044227 -1.4044227 37000 -2132.3264 -2132.3264 -2197.3935 -2197.3935 251.81605 251.81605 84884.153 84884.153 -2.4503934 -2.4503934 Loop time of 10.102 on 1 procs for 1000 steps with 2000 atoms Performance: 8.553 ns/day, 2.806 hours/ns, 98.990 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6699 | 9.6699 | 9.6699 | 0.0 | 95.72 Neigh | 0.07932 | 0.07932 | 0.07932 | 0.0 | 0.79 Comm | 0.04478 | 0.04478 | 0.04478 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29744 | 0.29744 | 0.29744 | 0.0 | 2.94 Other | | 0.01055 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69186 ave 69186 max 69186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69186 Ave neighs/atom = 34.593 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.503291714631, Press = 0.280528445362188 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -2132.3264 -2132.3264 -2197.3935 -2197.3935 251.81605 251.81605 84884.153 84884.153 -2.4503934 -2.4503934 38000 -2136.0919 -2136.0919 -2200.2554 -2200.2554 248.3194 248.3194 84890.767 84890.767 -85.273743 -85.273743 Loop time of 10.8891 on 1 procs for 1000 steps with 2000 atoms Performance: 7.935 ns/day, 3.025 hours/ns, 91.835 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.582 | 10.582 | 10.582 | 0.0 | 97.18 Neigh | 0.01394 | 0.01394 | 0.01394 | 0.0 | 0.13 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 1.15 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15762 | 0.15762 | 0.15762 | 0.0 | 1.45 Other | | 0.01067 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69157 ave 69157 max 69157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69157 Ave neighs/atom = 34.5785 Neighbor list builds = 6 Dangerous builds = 0 flag: Temp = 253.513033279771, Press = 0.215599606142489 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -2136.0919 -2136.0919 -2200.2554 -2200.2554 248.3194 248.3194 84890.767 84890.767 -85.273743 -85.273743 39000 -2133.2088 -2133.2088 -2199.0529 -2199.0529 254.82359 254.82359 84938.54 84938.54 -128.29246 -128.29246 Loop time of 10.3915 on 1 procs for 1000 steps with 2000 atoms Performance: 8.314 ns/day, 2.887 hours/ns, 96.232 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 96.79 Neigh | 0.018983 | 0.018983 | 0.018983 | 0.0 | 0.18 Comm | 0.036226 | 0.036226 | 0.036226 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22741 | 0.22741 | 0.22741 | 0.0 | 2.19 Other | | 0.05069 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69163 ave 69163 max 69163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69163 Ave neighs/atom = 34.5815 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.500555582355, Press = 0.224112654258421 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -2133.2088 -2133.2088 -2199.0529 -2199.0529 254.82359 254.82359 84938.54 84938.54 -128.29246 -128.29246 40000 -2130.008 -2130.008 -2196.0792 -2196.0792 255.70239 255.70239 85023.344 85023.344 -190.69969 -190.69969 Loop time of 10.5255 on 1 procs for 1000 steps with 2000 atoms Performance: 8.209 ns/day, 2.924 hours/ns, 95.007 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.249 | 10.249 | 10.249 | 0.0 | 97.37 Neigh | 0.015003 | 0.015003 | 0.015003 | 0.0 | 0.14 Comm | 0.04488 | 0.04488 | 0.04488 | 0.0 | 0.43 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.20612 | 0.20612 | 0.20612 | 0.0 | 1.96 Other | | 0.01053 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68908 ave 68908 max 68908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68908 Ave neighs/atom = 34.454 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.475359261395, Press = 0.38112345454092 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -2130.008 -2130.008 -2196.0792 -2196.0792 255.70239 255.70239 85023.344 85023.344 -190.69969 -190.69969 41000 -2134.0172 -2134.0172 -2198.2152 -2198.2152 248.45319 248.45319 85027.99 85027.99 -290.83656 -290.83656 Loop time of 9.17513 on 1 procs for 1000 steps with 2000 atoms Performance: 9.417 ns/day, 2.549 hours/ns, 108.990 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7978 | 8.7978 | 8.7978 | 0.0 | 95.89 Neigh | 0.05749 | 0.05749 | 0.05749 | 0.0 | 0.63 Comm | 0.065007 | 0.065007 | 0.065007 | 0.0 | 0.71 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24421 | 0.24421 | 0.24421 | 0.0 | 2.66 Other | | 0.01058 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69259 ave 69259 max 69259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69259 Ave neighs/atom = 34.6295 Neighbor list builds = 9 Dangerous builds = 0 flag: Temp = 253.524711971582, Press = 0.360686313597196 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -2134.0172 -2134.0172 -2198.2152 -2198.2152 248.45319 248.45319 85027.99 85027.99 -290.83656 -290.83656 42000 -2134.0579 -2134.0579 -2198.7137 -2198.7137 250.22451 250.22451 85018.423 85018.423 -278.30131 -278.30131 Loop time of 9.73742 on 1 procs for 1000 steps with 2000 atoms Performance: 8.873 ns/day, 2.705 hours/ns, 102.697 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4756 | 9.4756 | 9.4756 | 0.0 | 97.31 Neigh | 0.03865 | 0.03865 | 0.03865 | 0.0 | 0.40 Comm | 0.044888 | 0.044888 | 0.044888 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 1.72 Other | | 0.01047 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69203 ave 69203 max 69203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69203 Ave neighs/atom = 34.6015 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.520353112291, Press = 0.233267770422687 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -2134.0579 -2134.0579 -2198.7137 -2198.7137 250.22451 250.22451 85018.423 85018.423 -278.30131 -278.30131 43000 -2132.2816 -2132.2816 -2198.5814 -2198.5814 256.58707 256.58707 85080.068 85080.068 -383.05598 -383.05598 Loop time of 10.4155 on 1 procs for 1000 steps with 2000 atoms Performance: 8.295 ns/day, 2.893 hours/ns, 96.010 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.181 | 10.181 | 10.181 | 0.0 | 97.75 Neigh | 0.036325 | 0.036325 | 0.036325 | 0.0 | 0.35 Comm | 0.044796 | 0.044796 | 0.044796 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14248 | 0.14248 | 0.14248 | 0.0 | 1.37 Other | | 0.01064 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69081 ave 69081 max 69081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69081 Ave neighs/atom = 34.5405 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.507147664254, Press = 0.228248704661947 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -2132.2816 -2132.2816 -2198.5814 -2198.5814 256.58707 256.58707 85080.068 85080.068 -383.05598 -383.05598 44000 -2136.8774 -2136.8774 -2200.6699 -2200.6699 246.88372 246.88372 85009.663 85009.663 -347.14908 -347.14908 Loop time of 10.2305 on 1 procs for 1000 steps with 2000 atoms Performance: 8.445 ns/day, 2.842 hours/ns, 97.747 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8285 | 9.8285 | 9.8285 | 0.0 | 96.07 Neigh | 0.038286 | 0.038286 | 0.038286 | 0.0 | 0.37 Comm | 0.064897 | 0.064897 | 0.064897 | 0.0 | 0.63 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28841 | 0.28841 | 0.28841 | 0.0 | 2.82 Other | | 0.01038 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68950 ave 68950 max 68950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68950 Ave neighs/atom = 34.475 Neighbor list builds = 8 Dangerous builds = 0 flag: Temp = 253.461564019061, Press = 0.205099134203517 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -2136.8774 -2136.8774 -2200.6699 -2200.6699 246.88372 246.88372 85009.663 85009.663 -347.14908 -347.14908 45000 -2132.9726 -2132.9726 -2198.4232 -2198.4232 253.30034 253.30034 84995.49 84995.49 -181.91093 -181.91093 Loop time of 9.98943 on 1 procs for 1000 steps with 2000 atoms Performance: 8.649 ns/day, 2.775 hours/ns, 100.106 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6695 | 9.6695 | 9.6695 | 0.0 | 96.80 Neigh | 0.055838 | 0.055838 | 0.055838 | 0.0 | 0.56 Comm | 0.02462 | 0.02462 | 0.02462 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22877 | 0.22877 | 0.22877 | 0.0 | 2.29 Other | | 0.01069 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 68960 ave 68960 max 68960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68960 Ave neighs/atom = 34.48 Neighbor list builds = 7 Dangerous builds = 0 flag: Temp = 253.444777 Neighs: 69548 ave 69548 max 69548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69548 Ave neighs/atom = 34.774 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.68455232027, Press = -0.247839944375613 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -2103.6131 -2103.6131 -2183.3339 -2183.3339 308.52764 308.52764 85555.48 85555.48 -757.96739 -757.96739 46000 -2099.129 -2099.129 -2181.9889 -2181.9889 320.67623 320.67623 85148.681 85148.681 148.52287 148.52287 Loop time of 9.66095 on 1 procs for 1000 steps with 2000 atoms Performance: 8.943 ns/day, 2.684 hours/ns, 103.510 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 | 9.3119 | 9.3119 | 9.3119 | 0.0 | 96.39 Neigh | 0.065795 | 0.065795 | 0.065795 | 0.0 | 0.68 Comm | 0.085205 | 0.085205 | 0.085205 | 0.0 | 0.88 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18754 | 0.18754 | 0.18754 | 0.0 | 1.94 Other | | 0.01053 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69730 ave 69730 max 69730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69730 Ave neighs/atom = 34.865 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.732550685784, Press = 0.676448330328284 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -2099.129 -2099.129 -2181.9889 -2181.9889 320.67623 320.67623 85148.681 85148.681 148.52287 148.52287 47000 -2100.8168 -2100.8168 -2181.8156 -2181.8156 313.47389 313.47389 85203.073 85203.073 10.040784 10.040784 Loop time of 10.2315 on 1 procs for 1000 steps with 2000 atoms Performance: 8.445 ns/day, 2.842 hours/ns, 97.737 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.901 | 9.901 | 9.901 | 0.0 | 96.77 Neigh | 0.086312 | 0.086312 | 0.086312 | 0.0 | 0.84 Comm | 0.065414 | 0.065414 | 0.065414 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1482 | 0.1482 | 0.1482 | 0.0 | 1.45 Other | | 0.03052 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69646 ave 69646 max 69646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69646 Ave neighs/atom = 34.823 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.812642053451, Press = 0.200463956621827 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -2100.8168 -2100.8168 -2181.8156 -2181.8156 313.47389 313.47389 85203.073 85203.073 10.040784 10.040784 48000 -2105.7616 -2105.7616 -2182.9998 -2182.9998 298.91955 298.91955 85194.017 85194.017 -40.600704 -40.600704 Loop time of 9.26952 on 1 procs for 1000 steps with 2000 atoms Performance: 9.321 ns/day, 2.575 hours/ns, 107.880 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9708 | 8.9708 | 8.9708 | 0.0 | 96.78 Neigh | 0.045844 | 0.045844 | 0.045844 | 0.0 | 0.49 Comm | 0.045107 | 0.045107 | 0.045107 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19735 | 0.19735 | 0.19735 | 0.0 | 2.13 Other | | 0.01043 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69359 ave 69359 max 69359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69359 Ave neighs/atom = 34.6795 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.784442217302, Press = 0.320875048418985 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -2105.7616 -2105.7616 -2182.9998 -2182.9998 298.91955 298.91955 85194.017 85194.017 -40.600704 -40.600704 49000 -2100.6009 -2100.6009 -2183.2777 -2183.2777 319.96772 319.96772 85139.696 85139.696 136.76356 136.76356 Loop time of 9.04296 on 1 procs for 1000 steps with 2000 atoms Performance: 9.554 ns/day, 2.512 hours/ns, 110.583 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 | 8.7351 | 8.7351 | 8.7351 | 0.0 | 96.60 Neigh | 0.066441 | 0.066441 | 0.066441 | 0.0 | 0.73 Comm | 0.045034 | 0.045034 | 0.045034 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18605 | 0.18605 | 0.18605 | 0.0 | 2.06 Other | | 0.01034 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69480 ave 69480 max 69480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69480 Ave neighs/atom = 34.74 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.746644612369, Press = 0.343277130541962 Setting up Verlet run ... Unit style : metal Current step : 49000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -2100.6009 -2100.6009 -2183.2777 -2183.2777 319.96772 319.96772 85139.696 85139.696 136.76356 136.76356 50000 -2103.1514 -2103.1514 -2183.232 -2183.232 309.92019 309.92019 85252.984 85252.984 -143.76997 -143.76997 Loop time of 9.07358 on 1 procs for 1000 steps with 2000 atoms Performance: 9.522 ns/day, 2.520 hours/ns, 110.210 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 | 8.76 | 8.76 | 8.76 | 0.0 | 96.54 Neigh | 0.041996 | 0.041996 | 0.041996 | 0.0 | 0.46 Comm | 0.064799 | 0.064799 | 0.064799 | 0.0 | 0.71 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19627 | 0.19627 | 0.19627 | 0.0 | 2.16 Other | | 0.0105 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69650 ave 69650 max 69650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69650 Ave neighs/atom = 34.825 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.747197689753, Press = 0.0692475822260847 Setting up Verlet run ... Unit style : metal Current step : 50000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -2103.1514 -2103.1514 -2183.232 -2183.232 309.92019 309.92019 85252.984 85252.984 -143.76997 -143.76997 51000 -2099.0654 -2099.0654 -2180.675 -2180.675 315.83771 315.83771 85217.359 85217.359 21.89665 21.89665 Loop time of 9.26788 on 1 procs for 1000 steps with 2000 atoms Performance: 9.323 ns/day, 2.574 hours/ns, 107.900 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 | 8.9594 | 8.9594 | 8.9594 | 0.0 | 96.67 Neigh | 0.085741 | 0.085741 | 0.085741 | 0.0 | 0.93 Comm | 0.065147 | 0.065147 | 0.065147 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14733 | 0.14733 | 0.14733 | 0.0 | 1.59 Other | | 0.01028 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69913 ave 69913 max 69913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69913 Ave neighs/atom = 34.9565 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.762422706333, Press = 0.540874575541064 Setting up Verlet run ... Unit style : metal Current step : 51000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -2099.0654 -2099.0654 -2180.675 -2180.675 315.83771 315.83771 85217.359 85217.359 21.89665 21.89665 52000 -2103.2539 -2103.2539 -2184.7176 -2184.7176 315.27291 315.27291 85065.297 85065.297 217.31094 217.31094 Loop time of 9.29287 on 1 procs for 1000 steps with 2000 atoms Performance: 9.297 ns/day, 2.581 hours/ns, 107.609 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 | 8.9433 | 8.9433 | 8.9433 | 0.0 | 96.24 Neigh | 0.046023 | 0.046023 | 0.046023 | 0.0 | 0.50 Comm | 0.085343 | 0.085343 | 0.085343 | 0.0 | 0.92 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.16763 | 0.16763 | 0.16763 | 0.0 | 1.80 Other | | 0.05056 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69379 ave 69379 max 69379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69379 Ave neighs/atom = 34.6895 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.771671347385, Press = -0.131335468570006 Setting up Verlet run ... Unit style : metal Current step : 52000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -2103.2539 -2103.2539 -2184.7176 -2184.7176 315.27291 315.27291 85065.297 85065.297 217.31094 217.31094 53000 -2099.1433 -2099.1433 -2179.4036 -2179.4036 310.61574 310.61574 85463.659 85463.659 -457.62334 -457.62334 Loop time of 9.12867 on 1 procs for 1000 steps with 2000 atoms Performance: 9.465 ns/day, 2.536 hours/ns, 109.545 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 | 8.7625 | 8.7625 | 8.7625 | 0.0 | 95.99 Neigh | 0.084342 | 0.084342 | 0.084342 | 0.0 | 0.92 Comm | 0.085007 | 0.085007 | 0.085007 | 0.0 | 0.93 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 2.04 Other | | 0.01038 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69764 ave 69764 max 69764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69764 Ave neighs/atom = 34.882 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.81545312479, Press = 0.5408635180524 Setting up Verlet run ... Unit style : metal Current step : 53000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -2099.1433 -2099.1433 -2179.4036 -2179.4036 310.61574 310.61574 85463.659 85463.659 -457.62334 -457.62334 54000 -2099.3919 -2099.3919 -2179.9549 -2179.9549 311.78744 311.78744 84948.884 84948.884 587.58106 587.58106 Loop time of 9.11855 on 1 procs for 1000 steps with 2000 atoms Performance: 9.475 ns/day, 2.533 hours/ns, 109.667 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 | 8.81 | 8.81 | 8.81 | 0.0 | 96.62 Neigh | 0.066501 | 0.066501 | 0.066501 | 0.0 | 0.73 Comm | 0.044988 | 0.044988 | 0.044988 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1869 | 0.1869 | 0.1869 | 0.0 | 2.05 Other | | 0.01011 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69647 ave 69647 max 69647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69647 Ave neighs/atom = 34.8235 Neighbor list builds = 12 Dangerous builds = 0 flag: Temp = 312.810855176291, Press = 0.308416583183657 Setting up Verlet run ... Unit style : metal Current step : 54000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -2099.3919 -2099.3919 -2179.9549 -2179.9549 311.78744 311.78744 84948.884 84948.884 587.58106 587.58106 55000 -2102.1632 -2102.1632 -2182.0835 -2182.0835 309.29963 309.29963 85362.754 85362.754 -321.63651 -321.63651 Loop time of 9.1484 on 1 procs for 1000 steps with 2000 atoms Performance: 9.444 ns/day, 2.541 hours/ns, 109.309 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 | 8.8396 | 8.8396 | 8.8396 | 0.0 | 96.62 Neigh | 0.026963 | 0.026963 | 0.026963 | 0.0 | 0.29 Comm | 0.025039 | 0.025039 | 0.025039 | 0.0 | 0.27 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24641 | 0.24641 | 0.24641 | 0.0 | 2.69 Other | | 0.01036 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69521 ave 69521 max 69521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69521 Ave neighs/atom = 34.7605 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.858961359846, Press = 0.128680205343288 Setting up Verlet run ... Unit style : metal Current step : 55000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -2102.1632 -2102.1632 -2182.0835 -2182.0835 309.29963 309.29963 85362.754 85362.754 -321.63651 -321.63651 56000 -2098.3865 -2098.3865 -2181.899 -2181.899 323.20184 323.20184 85259.836 85259.836 -46.988155 -46.988155 Loop time of 8.29757 on 1 procs for 1000 steps with 2000 atoms Performance: 10.413 ns/day, 2.305 hours/ns, 120.517 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8699 | 7.8699 | 7.8699 | 0.0 | 94.85 Neigh | 0.065187 | 0.065187 | 0.065187 | 0.0 | 0.79 Comm | 0.045111 | 0.045111 | 0.045111 | 0.0 | 0.54 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28696 | 0.28696 | 0.28696 | 0.0 | 3.46 Other | | 0.0304 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69632 ave 69632 max 69632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69632 Ave neighs/atom = 34.816 Neighbor list builds = 11 Dangerous builds = 0 flag: Temp = 312.914887605705, Press = 0.37015611111922 Setting up Verlet run ... Unit style : metal Current step : 56000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -2098.3865 -2098.3865 -2181.899 -2181.899 323.20184 323.20184 85259.836 85259.836 -46.988155 -46.988155 57000 -2103.147 -2103.147 -2183.7499 -2183.7499 311.94171 311.94171 85139.528 85139.528 102.37427 102.37427 Loop time of 8.73513 on 1 procs for 1000 steps with 2000 atoms Performance: 9.891 ns/day, 2.426 hours/ns, 114.480 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5274 | 8.5274 | 8.5274 | 0.0 | 97.62 Neigh | 0.024146 | 0.024146 | 0.024146 | 0.0 | 0.28 Comm | 0.046396 | 0.046396 | 0.046396 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.10685 | 0.10685 | 0.10685 | 0.0 | 1.22 Other | | 0.03032 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69615 ave 69615 max 69615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69615 Ave neighs/atom = 34.8075 Neighbor list builds = 10 Dangerous builds = 0 flag: Temp = 312.920829744139, Press = 0.153248777459498 Setting up Verlet run ... Unit style : metal Current step : 57000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 3.5 | 3.5 | 3.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -2103.147 -2103.147 -2183.7499 -2183.7499 311.94171 311.94171 85139.528 85139.528 102.37427 102.37427 58000 -2098.0331 -2098.0331 -2181.0647 -2181.0647 321.34086 321.34086 85324.379 85324.379 -169.98444 -169.98444 Loop time of 8.77979 on 1 procs for 1000 steps with 2000 atoms Performance: 9.841 ns/day, 2.439 hours/ns, 113.898 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4849 | 8.4849 | 8.4849 | 0.0 | 96.64 Neigh | 0.052179 | 0.052179 | 0.052179 | 0.0 | 0.59 Comm | 0.024713 | 0.024713 | 0.024713 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16704 | 0.16704 | 0.16704 | 0.0 | 1.90 Other | | 0.05093 | | | 0.58 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 69516 ave 69516 max 69516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69516 Ave neighs/atom = 34.758 Neighbor list builds = 10 Dangerous builds = 0 85202.8355053661 LAMMPS calculation completed