LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 3.49213 3.49213 3.49213 Created orthogonal box = (0 0 0) to (34.9213 34.9213 34.9213) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000499964 secs Initial system volume: 42586.3375406113 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Setting up Verlet run ... Unit style : metal Current step : 0 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13120.795 -13120.795 -13282.666 -13282.666 313.15 313.15 42586.338 42586.338 4059.9665 4059.9665 1000 -12941.018 -12941.018 -13111.022 -13111.022 328.88434 328.88434 43632.735 43632.735 -1686.6836 -1686.6836 Loop time of 36.7544 on 1 procs for 1000 steps with 4000 atoms Performance: 2.351 ns/day, 10.210 hours/ns, 27.208 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 | 36.292 | 36.292 | 36.292 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093885 | 0.093885 | 0.093885 | 0.0 | 0.26 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.32668 | 0.32668 | 0.32668 | 0.0 | 0.89 Other | | 0.04184 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 800000 ave 800000 max 800000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 800000 Ave neighs/atom = 200 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 1000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12941.018 -12941.018 -13111.022 -13111.022 328.88434 328.88434 43632.735 43632.735 -1686.6836 -1686.6836 2000 -12959.615 -12959.615 -13116.596 -13116.596 303.69077 303.69077 43481.154 43481.154 973.76053 973.76053 Loop time of 36.6951 on 1 procs for 1000 steps with 4000 atoms Performance: 2.355 ns/day, 10.193 hours/ns, 27.252 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 | 36.103 | 36.103 | 36.103 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.31 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.41589 | 0.41589 | 0.41589 | 0.0 | 1.13 Other | | 0.0619 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784140 ave 784140 max 784140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784140 Ave neighs/atom = 196.035 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 2000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12959.615 -12959.615 -13116.596 -13116.596 303.69077 303.69077 43481.154 43481.154 973.76053 973.76053 3000 -12948.515 -12948.515 -13113.356 -13113.356 318.89747 318.89747 43561.554 43561.554 -404.50152 -404.50152 Loop time of 36.351 on 1 procs for 1000 steps with 4000 atoms Performance: 2.377 ns/day, 10.098 hours/ns, 27.510 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 | 35.919 | 35.919 | 35.919 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054008 | 0.054008 | 0.054008 | 0.0 | 0.15 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.35671 | 0.35671 | 0.35671 | 0.0 | 0.98 Other | | 0.02172 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786428 ave 786428 max 786428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786428 Ave neighs/atom = 196.607 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 3000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12948.515 -12948.515 -13113.356 -13113.356 318.89747 318.89747 43561.554 43561.554 -404.50152 -404.50152 4000 -12958.12 -12958.12 -13117.673 -13117.673 308.66625 308.66625 43510.185 43510.185 230.60731 230.60731 Loop time of 32.3551 on 1 procs for 1000 steps with 4000 atoms Performance: 2.670 ns/day, 8.988 hours/ns, 30.907 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.933 | 31.933 | 31.933 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074037 | 0.074037 | 0.074037 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27634 | 0.27634 | 0.27634 | 0.0 | 0.85 Other | | 0.072 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784918 ave 784918 max 784918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784918 Ave neighs/atom = 196.23 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 0, Press = 0 Setting up Verlet run ... Unit style : metal Current step : 4000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12958.12 -12958.12 -13117.673 -13117.673 308.66625 308.66625 43510.185 43510.185 230.60731 230.60731 5000 -12948.377 -12948.377 -13115.734 -13115.734 323.7617 323.7617 43549.032 43549.032 -335.98265 -335.98265 Loop time of 32.5052 on 1 procs for 1000 steps with 4000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.764 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 | 32.05 | 32.05 | 32.05 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095624 | 0.095624 | 0.095624 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31732 | 0.31732 | 0.31732 | 0.0 | 0.98 Other | | 0.04207 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786132 ave 786132 max 786132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786132 Ave neighs/atom = 196.533 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 318.480720482488, Press = 483.357019673876 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12948.377 -12948.377 -13115.734 -13115.734 323.7617 323.7617 43549.032 43549.032 -335.98265 -335.98265 6000 -12955.157 -12955.157 -13116.39 -13116.39 311.9154 311.9154 43588.254 43588.254 -1458.2556 -1458.2556 Loop time of 32.4646 on 1 procs for 1000 steps with 4000 atoms Performance: 2.661 ns/day, 9.018 hours/ns, 30.803 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.081 | 32.081 | 32.081 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097091 | 0.097091 | 0.097091 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25026 | 0.25026 | 0.25026 | 0.0 | 0.77 Other | | 0.03576 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785348 ave 785348 max 785348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785348 Ave neighs/atom = 196.337 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.45708935737, Press = -24.8190063519137 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12955.157 -12955.157 -13116.39 -13116.39 311.9154 311.9154 43588.254 43588.254 -1458.2556 -1458.2556 7000 -12951.866 -12951.866 -13114.616 -13114.616 314.85167 314.85167 43453.188 43453.188 2049.6259 2049.6259 Loop time of 32.3696 on 1 procs for 1000 steps with 4000 atoms Performance: 2.669 ns/day, 8.992 hours/ns, 30.893 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.976 | 31.976 | 31.976 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11264 | 0.11264 | 0.11264 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24939 | 0.24939 | 0.24939 | 0.0 | 0.77 Other | | 0.03196 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785162 ave 785162 max 785162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785162 Ave neighs/atom = 196.291 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.433073414687, Press = 25.1298822118669 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12951.866 -12951.866 -13114.616 -13114.616 314.85167 314.85167 43453.188 43453.188 2049.6259 2049.6259 8000 -12956.101 -12956.101 -13118.756 -13118.756 314.6672 314.6672 43594.935 43594.935 -1905.2298 -1905.2298 Loop time of 32.5431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.655 ns/day, 9.040 hours/ns, 30.728 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.016 | 32.016 | 32.016 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13425 | 0.13425 | 0.13425 | 0.0 | 0.41 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30431 | 0.30431 | 0.30431 | 0.0 | 0.94 Other | | 0.08824 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786724 ave 786724 max 786724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786724 Ave neighs/atom = 196.681 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.303323407748, Press = 13.1831535078873 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12956.101 -12956.101 -13118.756 -13118.756 314.6672 314.6672 43594.935 43594.935 -1905.2298 -1905.2298 9000 -12955.001 -12955.001 -13118.318 -13118.318 315.94729 315.94729 43489.73 43489.73 713.0649 713.0649 Loop time of 32.4137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.666 ns/day, 9.004 hours/ns, 30.851 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.987 | 31.987 | 31.987 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11437 | 0.11437 | 0.11437 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27151 | 0.27151 | 0.27151 | 0.0 | 0.84 Other | | 0.0409 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784400 ave 784400 max 784400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784400 Ave neighs/atom = 196.1 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.198190840954, Press = 1.14747854708137 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12955.001 -12955.001 -13118.318 -13118.318 315.94729 315.94729 43489.73 43489.73 713.0649 713.0649 10000 -12952.68 -12952.68 -13113.608 -13113.608 311.32551 311.32551 43549.155 43549.155 -226.75452 -226.75452 Loop time of 30.6058 on 1 procs for 1000 steps with 4000 atoms Performance: 2.823 ns/day, 8.502 hours/ns, 32.674 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.046 | 30.046 | 30.046 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13027 | 0.13027 | 0.13027 | 0.0 | 0.43 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.36762 | 0.36762 | 0.36762 | 0.0 | 1.20 Other | | 0.06228 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785848 ave 785848 max 785848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785848 Ave neighs/atom = 196.462 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.214612080551, Press = 10.4963861171099 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12952.68 -12952.68 -13113.608 -13113.608 311.32551 311.32551 43549.155 43549.155 -226.75452 -226.75452 11000 -12950.006 -12950.006 -13115.032 -13115.032 319.2555 319.2555 43541.978 43541.978 -144.52771 -144.52771 Loop time of 30.9811 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.606 hours/ns, 32.278 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 | 30.455 | 30.455 | 30.455 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11511 | 0.11511 | 0.11511 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34887 | 0.34887 | 0.34887 | 0.0 | 1.13 Other | | 0.06199 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785190 ave 785190 max 785190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785190 Ave neighs/atom = 196.298 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.368473029796, Press = 0.894213184421439 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12950.006 -12950.006 -13115.032 -13115.032 319.2555 319.2555 43541.978 43541.978 -144.52771 -144.52771 12000 -12956.28 -12956.28 -13117.936 -13117.936 312.73378 312.73378 43470.844 43470.844 1114.1921 1114.1921 Loop time of 33.9871 on 1 procs for 1000 steps with 4000 atoms Performance: 2.542 ns/day, 9.441 hours/ns, 29.423 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.462 | 33.462 | 33.462 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073401 | 0.073401 | 0.073401 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38982 | 0.38982 | 0.38982 | 0.0 | 1.15 Other | | 0.06206 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785272 ave 785272 max 785272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785272 Ave neighs/atom = 196.318 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.515413005427, Press = 8.9519813123484 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12956.28 -12956.28 -13117.936 -13117.936 312.73378 312.73378 43470.844 43470.844 1114.1921 1114.1921 13000 -12953.854 -12953.854 -13113.917 -13113.917 309.65283 309.65283 43612.37 43612.37 -1861.5281 -1861.5281 Loop time of 33.444 on 1 procs for 1000 steps with 4000 atoms Performance: 2.583 ns/day, 9.290 hours/ns, 29.901 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.048 | 33.048 | 33.048 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093672 | 0.093672 | 0.093672 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28036 | 0.28036 | 0.28036 | 0.0 | 0.84 Other | | 0.02157 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 786258 ave 786258 max 786258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 786258 Ave neighs/atom = 196.565 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.440152023046, Press = -1.08179769417943 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12953.854 -12953.854 -13113.917 -13113.917 309.65283 309.65283 43612.37 43612.37 -1861.5281 -1861.5281 14000 -12956.225 -12956.225 -13115.582 -13115.582 308.28561 308.28561 43464.924 43464.924 1481.7424 1481.7424 Loop time of 32.1269 on 1 procs for 1000 steps with 4000 atoms Performance: 2.689 ns/day, 8.924 hours/ns, 31.127 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.562 | 31.562 | 31.562 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13378 | 0.13378 | 0.13378 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34941 | 0.34941 | 0.34941 | 0.0 | 1.09 Other | | 0.08177 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 783830 ave 783830 max 783830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783830 Ave neighs/atom = 195.958 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.564481268359, Press = -1.7454730475855 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12956.225 -12956.225 -13115.582 -13115.582 308.28561 308.28561 43464.924 43464.924 1481.7424 1481.7424 15000 -12952.052 -12952.052 -13114.617 -13114.617 314.4925 314.4925 43565.324 43565.324 -765.88573 -765.88573 Loop time of 31.9433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.705 ns/day, 8.873 hours/ns, 31.305 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 | 31.462 | 31.462 | 31.462 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093066 | 0.093066 | 0.093066 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34706 | 0.34706 | 0.34706 | 0.0 | 1.09 Other | | 0.04146 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785812 ave 785812 max 785812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785812 Ave neighs/atom = 196.453 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.42501706698, Press = 6.15134298370465 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12952.052 -12952.052 -13114.617 -13114.617 314.4925 314.4925 43565.324 43565.324 -765.88573 -765.88573 16000 -12957.075 -12957.075 -13117.96 -13117.96 311.24207 311.24207 43519.766 43519.766 -28.71173 -28.71173 Loop time of 31.0618 on 1 procs for 1000 steps with 4000 atoms Performance: 2.782 ns/day, 8.628 hours/ns, 32.194 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.535 | 30.535 | 30.535 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11397 | 0.11397 | 0.11397 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35127 | 0.35127 | 0.35127 | 0.0 | 1.13 Other | | 0.06194 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784950 ave 784950 max 784950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784950 Ave neighs/atom = 196.238 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.308467024205, Press = 0.395381736965959 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12957.075 -12957.075 -13117.96 -13117.96 311.24207 311.24207 43519.766 43519.766 -28.71173 -28.71173 17000 -12952.115 -12952.115 -13115.361 -13115.361 315.81013 315.81013 43500.866 43500.866 790.63304 790.63304 Loop time of 28.616 on 1 procs for 1000 steps with 4000 atoms Performance: 3.019 ns/day, 7.949 hours/ns, 34.946 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.123 | 28.123 | 28.123 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097948 | 0.097948 | 0.097948 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37298 | 0.37298 | 0.37298 | 0.0 | 1.30 Other | | 0.02156 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785646 ave 785646 max 785646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785646 Ave neighs/atom = 196.411 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.176300364996, Press = 3.11603711373362 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12952.115 -12952.115 -13115.361 -13115.361 315.81013 315.81013 43500.866 43500.866 790.63304 790.63304 18000 -12956.306 -12956.306 -13115.331 -13115.331 307.64339 307.64339 43561.055 43561.055 -806.14516 -806.14516 Loop time of 28.7317 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.805 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.288 | 28.288 | 28.288 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073795 | 0.073795 | 0.073795 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32873 | 0.32873 | 0.32873 | 0.0 | 1.14 Other | | 0.04165 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785580 ave 785580 max 785580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785580 Ave neighs/atom = 196.395 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 313.131219917709, Press = 3.2050732251228 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12956.306 -12956.306 -13115.331 -13115.331 307.64339 307.64339 43561.055 43561.055 -806.14516 -806.14516 19000 -12955.041 -12955.041 -13116.248 -13116.248 311.8665 311.8665 43492.54 43492.54 910.72186 910.72186 Loop time of 28.3038 on 1 procs for 1000 steps with 4000 atoms Performance: 3.053 ns/day, 7.862 hours/ns, 35.331 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.901 | 27.901 | 27.901 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073151 | 0.073151 | 0.073151 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30794 | 0.30794 | 0.30794 | 0.0 | 1.09 Other | | 0.0216 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784698 ave 784698 max 784698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784698 Ave neighs/atom = 196.174 Neighbor list builds = 0 Dangerous builds = 0 flag: Templag: Temp = 332.648110213148, Press = 4.12300652280506 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12928.438 -12928.438 -13102.666 -13102.666 337.05523 337.05523 43609.891 43609.891 -101.06024 -101.06024 20000 -12932.456 -12932.456 -13104.578 -13104.578 332.9805 332.9805 43676.488 43676.488 -2024.3626 -2024.3626 Loop time of 29.0478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.069 hours/ns, 34.426 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.545 | 28.545 | 28.545 | 0.0 | 98.27 Neigh | 0.026709 | 0.026709 | 0.026709 | 0.0 | 0.09 Comm | 0.1343 | 0.1343 | 0.1343 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27016 | 0.27016 | 0.27016 | 0.0 | 0.93 Other | | 0.07149 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784376 ave 784376 max 784376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784376 Ave neighs/atom = 196.094 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 332.832378445154, Press = -2.41288835440778 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12932.456 -12932.456 -13104.578 -13104.578 332.9805 332.9805 43676.488 43676.488 -2024.3626 -2024.3626 21000 -12931.778 -12931.778 -13106.347 -13106.347 337.71499 337.71499 43527.406 43527.406 1430.5081 1430.5081 Loop time of 24.1118 on 1 procs for 1000 steps with 4000 atoms Performance: 3.583 ns/day, 6.698 hours/ns, 41.474 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.608 | 23.608 | 23.608 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094481 | 0.094481 | 0.094481 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36743 | 0.36743 | 0.36743 | 0.0 | 1.52 Other | | 0.04172 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 783066 ave 783066 max 783066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783066 Ave neighs/atom = 195.767 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.847095499962, Press = -4.44636189504912 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12931.778 -12931.778 -13106.347 -13106.347 337.71499 337.71499 43527.406 43527.406 1430.5081 1430.5081 22000 -12929.649 -12929.649 -13105.23 -13105.23 339.67358 339.67358 43564.071 43564.071 822.59016 822.59016 Loop time of 27.0377 on 1 procs for 1000 steps with 4000 atoms Performance: 3.196 ns/day, 7.510 hours/ns, 36.985 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.564 | 26.564 | 26.564 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13357 | 0.13357 | 0.13357 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31765 | 0.31765 | 0.31765 | 0.0 | 1.17 Other | | 0.02252 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785378 ave 785378 max 785378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785378 Ave neighs/atom = 196.345 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.950785235872, Press = 2.19601910973456 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12929.649 -12929.649 -13105.23 -13105.23 339.67358 339.67358 43564.071 43564.071 822.59016 822.59016 23000 -12934.433 -12934.433 -13104.044 -13104.044 328.12414 328.12414 43619.946 43619.946 -514.66634 -514.66634 Loop time of 24.1712 on 1 procs for 1000 steps with 4000 atoms Performance: 3.575 ns/day, 6.714 hours/ns, 41.372 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.666 | 23.666 | 23.666 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17402 | 0.17402 | 0.17402 | 0.0 | 0.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30951 | 0.30951 | 0.30951 | 0.0 | 1.28 Other | | 0.02144 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784600 ave 784600 max 784600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784600 Ave neighs/atom = 196.15 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.968008335508, Press = 1.29630978218372 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12934.433 -12934.433 -13104.044 -13104.044 328.12414 328.12414 43619.946 43619.946 -514.66634 -514.66634 24000 -12932.673 -12932.673 -13104.171 -13104.171 331.77561 331.77561 43592.504 43592.504 119.02489 119.02489 Loop time of 30.3275 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.973 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 | 29.862 | 29.862 | 29.862 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11416 | 0.11416 | 0.11416 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31946 | 0.31946 | 0.31946 | 0.0 | 1.05 Other | | 0.03138 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 783984 ave 783984 max 783984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783984 Ave neighs/atom = 195.996 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.040290359765, Press = -1.47393164945317 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12932.673 -12932.673 -13104.171 -13104.171 331.77561 331.77561 43592.504 43592.504 119.02489 119.02489 25000 -12932.706 -12932.706 -13106.951 -13106.951 337.08843 337.08843 43548.939 43548.939 949.02332 949.02332 Loop time of 31.4225 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.824 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 | 30.98 | 30.98 | 30.98 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13334 | 0.13334 | 0.13334 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2675 | 0.2675 | 0.2675 | 0.0 | 0.85 Other | | 0.04133 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784596 ave 784596 max 784596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784596 Ave neighs/atom = 196.149 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.101506063208, Press = -0.306850810230471 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12932.706 -12932.706 -13106.951 -13106.951 337.08843 337.08843 43548.939 43548.939 949.02332 949.02332 26000 -12929.409 -12929.409 -13103.93 -13103.93 337.6229 337.6229 43672.271 43672.271 -1702.6376 -1702.6376 Loop time of 31.7318 on 1 procs for 1000 steps with 4000 atoms Performance: 2.723 ns/day, 8.814 hours/ns, 31.514 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 | 31.29 | 31.29 | 31.29 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093316 | 0.093316 | 0.093316 | 0.0 | 0.29 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.32721 | 0.32721 | 0.32721 | 0.0 | 1.03 Other | | 0.02134 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785224 ave 785224 max 785224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785224 Ave neighs/atom = 196.306 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.196516618506, Press = 3.66690451312008 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12929.409 -12929.409 -13103.93 -13103.93 337.6229 337.6229 43672.271 43672.271 -1702.6376 -1702.6376 27000 -12933.667 -12933.667 -13104.936 -13104.936 331.33268 331.33268 43665.314 43665.314 -1753.3949 -1753.3949 Loop time of 32.9022 on 1 procs for 1000 steps with 4000 atoms Performance: 2.626 ns/day, 9.139 hours/ns, 30.393 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.376 | 32.376 | 32.376 | 0.0 | 98.40 Neigh | 0.04471 | 0.04471 | 0.04471 | 0.0 | 0.14 Comm | 0.093971 | 0.093971 | 0.093971 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36672 | 0.36672 | 0.36672 | 0.0 | 1.11 Other | | 0.02102 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 785586 ave 785586 max 785586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 785586 Ave neighs/atom = 196.397 Neighbor list builds = 1 Dangerous builds = 0 flag: Temp = 333.182273716774, Press = -2.7424661275372 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12933.667 -12933.667 -13104.936 -13104.936 331.33268 331.33268 43665.314 43665.314 -1753.3949 -1753.3949 28000 -12925.785 -12925.785 -13101.843 -13101.843 340.59559 340.59559 43574.63 43574.63 926.58265 926.58265 Loop time of 31.2483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.765 ns/day, 8.680 hours/ns, 32.002 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 | 30.755 | 30.755 | 30.755 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053381 | 0.053381 | 0.053381 | 0.0 | 0.17 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.39899 | 0.39899 | 0.39899 | 0.0 | 1.28 Other | | 0.0413 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 783160 ave 783160 max 783160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 783160 Ave neighs/atom = 195.79 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.284896563947, Press = -1.1569231519682 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12925.785 -12925.785 -13101.843 -13101.843 340.59559 340.59559 43574.63 43574.63 926.58265 926.58265 29000 -12932.188 -12932.188 -13105.523 -13105.523 335.32896 335.32896 43583.197 43583.197 250.27181 250.27181 Loop time of 30.3456 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.429 hours/ns, 32.954 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 | 29.983 | 29.983 | 29.983 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052672 | 0.052672 | 0.052672 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28826 | 0.28826 | 0.28826 | 0.0 | 0.95 Other | | 0.02118 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784798 ave 784798 max 784798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784798 Ave neighs/atom = 196.2 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.306592494283, Press = 0.908506204802899 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12932.188 -12932.188 -13105.523 -13105.523 335.32896 335.32896 43583.197 43583.197 250.27181 250.27181 30000 -12934.836 -12934.836 -13105.549 -13105.549 330.25666 330.25666 43622.276 43622.276 -764.68677 -764.68677 Loop time of 26.5469 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.669 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.101 | 26.101 | 26.101 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05374 | 0.05374 | 0.05374 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35128 | 0.35128 | 0.35128 | 0.0 | 1.32 Other | | 0.04132 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784384 ave 784384 max 784384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784384 Ave neighs/atom = 196.096 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.35783941445, Press = -1.03668772089146 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12934.836 -12934.836 -13105.549 -13105.549 330.25666 330.25666 43622.276 43622.276 -764.68677 -764.68677 31000 -12929.265 -12929.265 -13103.03 -13103.03 336.16023 336.16023 43526.237 43526.237 1861.6545 1861.6545 Loop time of 27.3512 on 1 procs for 1000 steps with 4000 atoms Performance: 3.159 ns/day, 7.598 hours/ns, 36.562 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.9 | 26.9 | 26.9 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13298 | 0.13298 | 0.13298 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29739 | 0.29739 | 0.29739 | 0.0 | 1.09 Other | | 0.0212 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 784088 ave 784088 max 784088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 784088 Ave neighs/atom = 196.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.336394191101, Press = -1.59678924247209 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12995.341 -12995.341 -13135.436 -13135.436 271.02356 271.02356 43364.461 43364.461 1154.9381 1154.9381 32000 -13000.326 -13000.326 -13140.177 -13140.177 270.55114 270.55114 43386.087 43386.087 159.03182 159.03182 Loop time of 24.0728 on 1 procs for 1000 steps with 4000 atoms Performance: 3.589 ns/day, 6.687 hours/ns, 41.541 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.752 | 23.752 | 23.752 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072795 | 0.072795 | 0.072795 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18728 | 0.18728 | 0.18728 | 0.0 | 0.78 Other | | 0.06116 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788460 ave 788460 max 788460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788460 Ave neighs/atom = 197.115 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.331508282175, Press = -2.50340325700168 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13000.326 -13000.326 -13140.177 -13140.177 270.55114 270.55114 43386.087 43386.087 159.03182 159.03182 33000 -12994.499 -12994.499 -13134.154 -13134.154 270.17134 270.17134 43473.174 43473.174 -1273.9005 -1273.9005 Loop time of 23.5233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.673 ns/day, 6.534 hours/ns, 42.511 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.161 | 23.161 | 23.161 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072952 | 0.072952 | 0.072952 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24788 | 0.24788 | 0.24788 | 0.0 | 1.05 Other | | 0.04113 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788624 ave 788624 max 788624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788624 Ave neighs/atom = 197.156 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.308499976903, Press = -1.63868460483027 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12994.499 -12994.499 -13134.154 -13134.154 270.17134 270.17134 43473.174 43473.174 -1273.9005 -1273.9005 34000 -12997.946 -12997.946 -13141.044 -13141.044 276.83386 276.83386 43408.139 43408.139 -442.23453 -442.23453 Loop time of 24.4051 on 1 procs for 1000 steps with 4000 atoms Performance: 3.540 ns/day, 6.779 hours/ns, 40.975 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.044 | 24.044 | 24.044 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092951 | 0.092951 | 0.092951 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22723 | 0.22723 | 0.22723 | 0.0 | 0.93 Other | | 0.04108 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787250 ave 787250 max 787250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787250 Ave neighs/atom = 196.812 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.273291760402, Press = 1.99127622169311 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12997.946 -12997.946 -13141.044 -13141.044 276.83386 276.83386 43408.139 43408.139 -442.23453 -442.23453 35000 -12999.223 -12999.223 -13139.097 -13139.097 270.59478 270.59478 43339.787 43339.787 1391.5781 1391.5781 Loop time of 24.1139 on 1 procs for 1000 steps with 4000 atoms Performance: 3.583 ns/day, 6.698 hours/ns, 41.470 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.754 | 23.754 | 23.754 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092886 | 0.092886 | 0.092886 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24601 | 0.24601 | 0.24601 | 0.0 | 1.02 Other | | 0.02112 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788364 ave 788364 max 788364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788364 Ave neighs/atom = 197.091 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.260951744539, Press = -1.42050211043428 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12999.223 -12999.223 -13139.097 -13139.097 270.59478 270.59478 43339.787 43339.787 1391.5781 1391.5781 36000 -12995.684 -12995.684 -13138.325 -13138.325 275.94934 275.94934 43411.627 43411.627 -223.25048 -223.25048 Loop time of 21.3479 on 1 procs for 1000 steps with 4000 atoms Performance: 4.047 ns/day, 5.930 hours/ns, 46.843 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.087 | 21.087 | 21.087 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073223 | 0.073223 | 0.073223 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16675 | 0.16675 | 0.16675 | 0.0 | 0.78 Other | | 0.02099 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789066 ave 789066 max 789066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789066 Ave neighs/atom = 197.267 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.245442174998, Press = -2.42941491280283 Setting up Verlet run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12995.684 -12995.684 -13138.325 -13138.325 275.94934 275.94934 43411.627 43411.627 -223.25048 -223.25048 37000 -12992.558 -12992.558 -13137.588 -13137.588 280.57159 280.57159 43463.721 43463.721 -1347.2939 -1347.2939 Loop time of 20.5949 on 1 procs for 1000 steps with 4000 atoms Performance: 4.195 ns/day, 5.721 hours/ns, 48.556 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.273 | 20.273 | 20.273 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073305 | 0.073305 | 0.073305 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.20671 | 0.20671 | 0.20671 | 0.0 | 1.00 Other | | 0.04138 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788166 ave 788166 max 788166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788166 Ave neighs/atom = 197.042 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.275853264921, Press = -1.42545088956808 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12992.558 -12992.558 -13137.588 -13137.588 280.57159 280.57159 43463.721 43463.721 -1347.2939 -1347.2939 38000 -12998.472 -12998.472 -13140.228 -13140.228 274.23563 274.23563 43416.917 43416.917 -595.85957 -595.85957 Loop time of 22.7415 on 1 procs for 1000 steps with 4000 atoms Performance: 3.799 ns/day, 6.317 hours/ns, 43.972 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.42 | 22.42 | 22.42 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093239 | 0.093239 | 0.093239 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20697 | 0.20697 | 0.20697 | 0.0 | 0.91 Other | | 0.02135 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787288 ave 787288 max 787288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787288 Ave neighs/atom = 196.822 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.307055920041, Press = -0.393685902842397 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12998.472 -12998.472 -13140.228 -13140.228 274.23563 274.23563 43416.917 43416.917 -595.85957 -595.85957 39000 -12992.72 -12992.72 -13138.666 -13138.666 282.3434 282.3434 43389.966 43389.966 354.72323 354.72323 Loop time of 21.8873 on 1 procs for 1000 steps with 4000 atoms Performance: 3.947 ns/day, 6.080 hours/ns, 45.689 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.567 | 21.567 | 21.567 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093111 | 0.093111 | 0.093111 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20614 | 0.20614 | 0.20614 | 0.0 | 0.94 Other | | 0.02122 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788068 ave 788068 max 788068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788068 Ave neighs/atom = 197.017 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.314717602013, Press = -0.343820118798493 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12992.72 -12992.72 -13138.666 -13138.666 282.3434 282.3434 43389.966 43389.966 354.72323 354.72323 40000 -12995.684 -12995.684 -13138.46 -13138.46 276.20814 276.20814 43413.211 43413.211 -256.24437 -256.24437 Loop time of 20.1106 on 1 procs for 1000 steps with 4000 atoms Performance: 4.296 ns/day, 5.586 hours/ns, 49.725 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.832 | 19.832 | 19.832 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072801 | 0.072801 | 0.072801 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18506 | 0.18506 | 0.18506 | 0.0 | 0.92 Other | | 0.02107 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 788446 ave 788446 max 788446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 788446 Ave neighs/atom = 197.112 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.363146301581, Press = -1.62141174306373 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12995.684 -12995.684 -13138.46 -13138.46 276.20814 276.20814 43413.211 43413.211 -256.24437 -256.24437 41000 -12993.659 -12993.659 -13136.838 -13136.838 276.98924 276.98924 43438.875 43438.875 -632.11897 -632.11897 Loop time of 19.5647 on 1 procs for 1000 steps with 4000 atoms Performance: 4.416 ns/day, 5.435 hours/ns, 51.112 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.264 | 19.264 | 19.264 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073091 | 0.073091 | 0.073091 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20664 | 0.20664 | 0.20664 | 0.0 | 1.06 Other | | 0.02122 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787740 ave 787740 max 787740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787740 Ave neighs/atom = 196.935 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 273.372641753845, Press = -1.05764148560406 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.622 | 6.622 | 6.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12993.659 -12993.659 -13136.838 -13136.838 276.98924 276.98924 43438.875 43438.875 -632.11897 -632.11897 42000 -13001.631 -13001.631 -13140.451 -13140.451 268.55619 268.55619 43373.143 43373.143 391.01091 391.01091 Loop time of 17.9659 on 1 procs for 1000 steps with 4000 atoms Performance: 4.809 ns/day, 4.991 hours/ns, 55.661 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.683 | 17.683 | 17.683 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053436 | 0.053436 | 0.053436 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20789 | 0.20789 | 0.20789 | 0.0 | 1.16 Other | | 0.02126 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 787748 ave 787748 max 787748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 787748 Ave neighs/atom = 196.937 Neighbor list builds = 0 Dangerous builds = 0 43403.8318546355 LAMMPS calculation completed