LAMMPS (18 Jun 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88) using 1 OpenMP thread(s) per MPI task Lattice spacing in x,y,z = 5.4294 5.4294 5.4294 Created orthogonal box = (0 0 0) to (54.294 54.294 54.294) 1 by 1 by 1 MPI processor grid Created 8000 atoms create_atoms CPU = 0.000845909 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 160050.11109082 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 = 5.77118 ghost atom cutoff = 5.77118 binsize = 2.88559, bins = 19 19 19 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.77118 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) = 4.309 | 4.309 | 4.309 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36695.541 -36695.541 -37040.002 -37040.002 333.15 333.15 160050.11 160050.11 2298.803 2298.803 1000 -36318.544 -36318.544 -36665.292 -36665.292 335.36231 335.36231 161043.58 161043.58 1089.7977 1089.7977 Loop time of 146.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.589 ns/day, 40.733 hours/ns, 6.819 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.83 | 145.83 | 145.83 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13764 | 0.13764 | 0.13764 | 0.0 | 0.09 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.63569 | 0.63569 | 0.63569 | 0.0 | 0.43 Other | | 0.03817 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 34 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36318.544 -36318.544 -36665.292 -36665.292 335.36231 335.36231 161043.58 161043.58 1089.7977 1089.7977 2000 -36355.202 -36355.202 -36694.695 -36694.695 328.34515 328.34515 161060.7 161060.7 491.82485 491.82485 Loop time of 158.548 on 1 procs for 1000 steps with 8000 atoms Performance: 0.545 ns/day, 44.041 hours/ns, 6.307 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.89 | 157.89 | 157.89 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098215 | 0.098215 | 0.098215 | 0.0 | 0.06 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.52043 | 0.52043 | 0.52043 | 0.0 | 0.33 Other | | 0.03917 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272640 ave 272640 max 272640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272640 Ave neighs/atom = 34.08 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36355.202 -36355.202 -36694.695 -36694.695 328.34515 328.34515 161060.7 161060.7 491.82485 491.82485 3000 -36336.916 -36336.916 -36696.304 -36696.304 347.58691 347.58691 161126.36 161126.36 186.30896 186.30896 Loop time of 162.886 on 1 procs for 1000 steps with 8000 atoms Performance: 0.530 ns/day, 45.246 hours/ns, 6.139 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.16 | 162.16 | 162.16 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07726 | 0.07726 | 0.07726 | 0.0 | 0.05 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.60694 | 0.60694 | 0.60694 | 0.0 | 0.37 Other | | 0.03826 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272450 ave 272450 max 272450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272450 Ave neighs/atom = 34.0562 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36336.916 -36336.916 -36696.304 -36696.304 347.58691 347.58691 161126.36 161126.36 186.30896 186.30896 4000 -36345.8 -36345.8 -36673.688 -36673.688 317.12179 317.12179 161121 161121 348.01296 348.01296 Loop time of 148.001 on 1 procs for 1000 steps with 8000 atoms Performance: 0.584 ns/day, 41.111 hours/ns, 6.757 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.4 | 147.4 | 147.4 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099023 | 0.099023 | 0.099023 | 0.0 | 0.07 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.44096 | 0.44096 | 0.44096 | 0.0 | 0.30 Other | | 0.05953 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272418 ave 272418 max 272418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272418 Ave neighs/atom = 34.0523 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) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36345.8 -36345.8 -36673.688 -36673.688 317.12179 317.12179 161121 161121 348.01296 348.01296 5000 -36344.736 -36344.736 -36686.938 -36686.938 330.96509 330.96509 161131.91 161131.91 167.67425 167.67425 Loop time of 157.409 on 1 procs for 1000 steps with 8000 atoms Performance: 0.549 ns/day, 43.725 hours/ns, 6.353 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.59 | 156.59 | 156.59 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057925 | 0.057925 | 0.057925 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.69977 | 0.69977 | 0.69977 | 0.0 | 0.44 Other | | 0.05846 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272596 ave 272596 max 272596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272596 Ave neighs/atom = 34.0745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.683939772055, Press = -278.005987536219 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36344.736 -36344.736 -36686.938 -36686.938 330.96509 330.96509 161131.91 161131.91 167.67425 167.67425 6000 -36339.567 -36339.567 -36692.687 -36692.687 341.52413 341.52413 161143.99 161143.99 63.607647 63.607647 Loop time of 168.953 on 1 procs for 1000 steps with 8000 atoms Performance: 0.511 ns/day, 46.931 hours/ns, 5.919 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.33 | 168.33 | 168.33 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097386 | 0.097386 | 0.097386 | 0.0 | 0.06 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.48375 | 0.48375 | 0.48375 | 0.0 | 0.29 Other | | 0.03753 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272542 ave 272542 max 272542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272542 Ave neighs/atom = 34.0677 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.707038994083, Press = -37.1634039299715 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36339.567 -36339.567 -36692.687 -36692.687 341.52413 341.52413 161143.99 161143.99 63.607647 63.607647 7000 -36348.925 -36348.925 -36688.706 -36688.706 328.62302 328.62302 161157.02 161157.02 -55.135687 -55.135687 Loop time of 192.242 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.401 hours/ns, 5.202 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.27 | 191.27 | 191.27 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15053 | 0.15053 | 0.15053 | 0.0 | 0.08 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.76216 | 0.76216 | 0.76216 | 0.0 | 0.40 Other | | 0.05671 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272400 ave 272400 max 272400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272400 Ave neighs/atom = 34.05 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.043132865175, Press = -21.0302227401073 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36348.925 -36348.925 -36688.706 -36688.706 328.62302 328.62302 161157.02 161157.02 -55.135687 -55.135687 8000 -36337.69 -36337.69 -36689.628 -36689.628 340.38103 340.38103 161185.35 161185.35 -186.23947 -186.23947 Loop time of 195.096 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.193 hours/ns, 5.126 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.18 | 194.18 | 194.18 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1967 | 0.1967 | 0.1967 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.66269 | 0.66269 | 0.66269 | 0.0 | 0.34 Other | | 0.0571 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272468 ave 272468 max 272468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272468 Ave neighs/atom = 34.0585 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.035813796311, Press = -9.09035198276289 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36337.69 -36337.69 -36689.628 -36689.628 340.38103 340.38103 161185.35 161185.35 -186.23947 -186.23947 9000 -36349.122 -36349.122 -36693.169 -36693.169 332.74952 332.74952 161163.06 161163.06 -130.37617 -130.37617 Loop time of 195.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.441 ns/day, 54.433 hours/ns, 5.103 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.99 | 194.99 | 194.99 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095865 | 0.095865 | 0.095865 | 0.0 | 0.05 Output | 6.9857e-05 | 6.9857e-05 | 6.9857e-05 | 0.0 | 0.00 Modify | 0.79574 | 0.79574 | 0.79574 | 0.0 | 0.41 Other | | 0.07721 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272460 ave 272460 max 272460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272460 Ave neighs/atom = 34.0575 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.057913119651, Press = -4.82737764914359 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36349.122 -36349.122 -36693.169 -36693.169 332.74952 332.74952 161163.06 161163.06 -130.37617 -130.37617 10000 -36340.157 -36340.157 -36679.142 -36679.142 327.85444 327.85444 161188.44 161188.44 -125.67959 -125.67959 Loop time of 194.725 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.090 hours/ns, 5.135 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.94 | 193.94 | 193.94 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14001 | 0.14001 | 0.14001 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.59354 | 0.59354 | 0.59354 | 0.0 | 0.30 Other | | 0.0471 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272530 ave 272530 max 272530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272530 Ave neighs/atom = 34.0662 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110993812963, Press = -3.74508882250359 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36340.157 -36340.157 -36679.142 -36679.142 327.85444 327.85444 161188.44 161188.44 -125.67959 -125.67959 11000 -36341.219 -36341.219 -36690.567 -36690.567 337.87627 337.87627 161193.59 161193.59 -269.34742 -269.34742 Loop time of 178.046 on 1 procs for 1000 steps with 8000 atoms Performance: 0.485 ns/day, 49.457 hours/ns, 5.617 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.29 | 177.29 | 177.29 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076337 | 0.076337 | 0.076337 | 0.0 | 0.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.6438 | 0.6438 | 0.6438 | 0.0 | 0.36 Other | | 0.03674 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272510 ave 272510 max 272510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272510 Ave neighs/atom = 34.0637 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.110156321037, Press = -3.31312932189079 Setting up Verlet run ... Unit style : metal Current step : 11000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36341.219 -36341.219 -36690.567 -36690.567 337.87627 337.87627 161193.59 161193.59 -269.34742 -269.34742 12000 -36343.72 -36343.72 -36687.007 -36687.007 332.01428 332.01428 161208.29 161208.29 -336.43595 -336.43595 Loop time of 174.507 on 1 procs for 1000 steps with 8000 atoms Performance: 0.495 ns/day, 48.474 hours/ns, 5.730 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.73 | 173.73 | 173.73 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17725 | 0.17725 | 0.17725 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.50409 | 0.50409 | 0.50409 | 0.0 | 0.29 Other | | 0.09788 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272492 ave 272492 max 272492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272492 Ave neighs/atom = 34.0615 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.160408024606, Press = -3.72069341507778 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36343.72 -36343.72 -36687.007 -36687.007 332.01428 332.01428 161208.29 161208.29 -336.43595 -336.43595 13000 -36348.248 -36348.248 -36688.838 -36688.838 329.40544 329.40544 161249.01 161249.01 -649.02725 -649.02725 Loop time of 175.068 on 1 procs for 1000 steps with 8000 atoms Performance: 0.494 ns/day, 48.630 hours/ns, 5.712 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.45 | 174.45 | 174.45 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076538 | 0.076538 | 0.076538 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4802 | 0.4802 | 0.4802 | 0.0 | 0.27 Other | | 0.05706 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272596 ave 272596 max 272596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272596 Ave neighs/atom = 34.0745 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.95577126911, Press = -3.81742706264381 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36348.248 -36348.248 -36688.838 -36688.838 329.40544 329.40544 161249.01 161249.01 -649.02725 -649.02725 14000 -36338.886 -36338.886 -36682.278 -36682.278 332.11652 332.11652 161280.99 161280.99 -765.52752 -765.52752 Loop time of 170.715 on 1 procs for 1000 steps with 8000 atoms Performance: 0.506 ns/day, 47.421 hours/ns, 5.858 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.92 | 169.92 | 169.92 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096369 | 0.096369 | 0.096369 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.58301 | 0.58301 | 0.58301 | 0.0 | 0.34 Other | | 0.1178 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272466 ave 272466 max 272466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272466 Ave neighs/atom = 34.0583 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.977209801945, Press = -3.3396864046948 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36338.886 -36338.886 -36682.278 -36682.278 332.11652 332.11652 161280.99 161280.99 -765.52752 -765.52752 15000 -36347.609 -36347.609 -36694.455 -36694.455 335.45623 335.45623 161266.31 161266.31 -803.69222 -803.69222 Loop time of 188.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.341 hours/ns, 5.307 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.64 | 187.64 | 187.64 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076403 | 0.076403 | 0.076403 | 0.0 | 0.04 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.66971 | 0.66971 | 0.66971 | 0.0 | 0.36 Other | | 0.03663 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272528 ave 272528 max 272528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272528 Ave neighs/atom = 34.066 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.095778321824, Press = -2.72453888995185 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36347.609 -36347.609 -36694.455 -36694.455 335.45623 335.45623 161266.31 161266.31 -803.69222 -803.69222 16000 -36349.518 -36349.518 -36683.306 -36683.306 322.82742 322.82742 161250.5 161250.5 -622.14727 -622.14727 Loop time of 200.132 on 1 procs for 1000 steps with 8000 atoms Performance: 0.432 ns/day, 55.592 hours/ns, 4.997 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.22 | 199.22 | 199.22 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11535 | 0.11535 | 0.11535 | 0.0 | 0.06 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.73909 | 0.73909 | 0.73909 | 0.0 | 0.37 Other | | 0.05659 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272490 ave 272490 max 272490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272490 Ave neighs/atom = 34.0613 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.117421515315, Press = -2.13010497287242 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36349.518 -36349.518 -36683.306 -36683.306 322.82742 322.82742 161250.5 161250.5 -622.14727 -622.14727 17000 -36343.924 -36343.924 -36684.972 -36684.972 329.84864 329.84864 161266.05 161266.05 -713.53581 -713.53581 Loop time of 195.085 on 1 procs for 1000 steps with 8000 atoms Performance: 0.443 ns/day, 54.190 hours/ns, 5.126 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.21 | 194.21 | 194.21 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12544 | 0.12544 | 0.12544 | 0.0 | 0.06 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.60798 | 0.60798 | 0.60798 | 0.0 | 0.31 Other | | 0.1368 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272556 ave 272556 max 272556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272556 Ave neighs/atom = 34.0695 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.969647746153, Press = -1.65074661194948 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36343.924 -36343.924 -36684.972 -36684.972 329.84864 329.84864 161266.05 161266.05 -713.53581 -713.53581 18000 -36350.784 -36350.784 -36692.534 -36692.534 330.52806 330.52806 161241.83 161241.83 -657.39162 -657.39162 Loop time of 193.467 on 1 procs for 1000 steps with 8000 atoms Performance: 0.447 ns/day, 53.741 hours/ns, 5.169 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.64 | 192.64 | 192.64 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15654 | 0.15654 | 0.15654 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.59111 | 0.59111 | 0.59111 | 0.0 | 0.31 Other | | 0.07683 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272484 ave 272484 max 272484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272484 Ave neighs/atom = 34.0605 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.958925408026, Press = -1.35485434089551 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36350.784 -36350.784 -36692.534 -36692.534 330.52806 330.52806 161241.83 161241.83 -657.39162 -657.39162 19000 -36339.793 -36339.793 -36687.304 -36687.304 336.09974 336.09974 161214.1 161214.1 -352.80313 -352.80313 Loop time of 174.489 on 1 procs for 1000 steps with 8000 atoms Performance: 0.495 ns/day, 48.469 hours/ns, 5.731 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 | 173.63 | 173.63 | 173.63 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13783 | 0.13783 | 0.13783 | 0.0 | 0.08 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.66215 | 0.66215 | 0.66215 | 0.0 | 0.38 Other | | 0.05683 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272448 ave 272448 max 272448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272448 Ave neighs/atom = 34.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.864513665968, Press = -0.942513543031194 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36339.793 -36339.793 -36687.304 -36687.304 336.09974 336.09974 161214.1 161214.1 -352.80313 -352.80313 20000 -36342.401 -36342.401 -36691.954 -36691.954 338.07519 338.07519 161204.78 161204.78 -347.42331 -347.42331 Loop time of 210.547 on 1 procs for 1000 steps with 8000 atoms Performance: 0.410 ns/day, 58.485 hours/ns, 4.750 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 209.59 | 209.59 | 209.59 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21436 | 0.21436 | 0.21436 | 0.0 | 0.10 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.65327 | 0.65327 | 0.65327 | 0.0 | 0.31 Other | | 0.0934 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272514 ave 272514 max 272514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272514 Ave neighs/atom = 34.0643 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.894552689626, Press = -0.764792040129106 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36342.401 -36342.401 -36691.954 -36691.954 338.07519 338.07519 161204.78 161204.78 -347.42331 -347.42331 21000 -36345.844 -36345.844 -36689.193 -36689.193 332.07381 332.07381 161205.19 161205.19 -358.41705 -358.41705 Loop time of 213.259 on 1 procs for 1000 steps with 8000 atoms Performance: 0.405 ns/day, 59.239 hours/ns, 4.689 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 212.39 | 212.39 | 212.39 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15501 | 0.15501 | 0.15501 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.65986 | 0.65986 | 0.65986 | 0.0 | 0.31 Other | | 0.05617 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272448 ave 272448 max 272448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272448 Ave neighs/atom = 34.056 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 332.997571910355, Press = -0.614201579546937 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36345.844 -36345.844 -36689.193 -36689.193 332.07381 332.07381 161205.19 161205.19 -358.41705 -358.41705 22000 -36347.304 -36347.304 -36683.958 -36683.958 325.59917 325.59917 161255.03 161255.03 -645.44948 -645.44948 Loop time of 209.649 on 1 procs for 1000 steps with 8000 atoms Performance: 0.412 ns/day, 58.236 hours/ns, 4.770 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.76 | 208.76 | 208.76 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12817 | 0.12817 | 0.12817 | 0.0 | 0.06 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.72844 | 0.72844 | 0.72844 | 0.0 | 0.35 Other | | 0.03552 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272538 ave 272538 max 272538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272538 Ave neighs/atom = 34.0673 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.058841166409, Press = -0.23588062771539 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36347.304 -36347.304 -36683.958 -36683.958 325.59917 325.59917 161255.03 161255.03 -645.44948 -645.44948 23000 -36349.341 -36349.341 -36689.712 -36689.712 329.19448 329.19448 161304.02 161304.02 -1041.452 -1041.452 Loop time of 205.271 on 1 procs for 1000 steps with 8000 atoms Performance: 0.421 ns/day, 57.020 hours/ns, 4.872 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 | 204.22 | 204.22 | 204.22 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13742 | 0.13742 | 0.13742 | 0.0 | 0.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.82837 | 0.82837 | 0.82837 | 0.0 | 0.40 Other | | 0.08632 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272438 ave 272438 max 272438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272438 Ave neighs/atom = 34.0547 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.091279092434, Press = 0.459250111012752 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36349.341 -36349.341 -36689.712 -36689.712 329.19448 329.19448 161304.02 161304.02 -1041.452 -1041.452 24000 -36337.941 -36337.941 -36684.618 -36684.618 335.29253 335.29253 161258.94 161258.94 -618.56275 -618.56275 Loop time of 196.021 on 1 procs for 1000 steps with 8000 atoms Performance: 0.441 ns/day, 54.450 hours/ns, 5.101 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.07 | 195.07 | 195.07 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11492 | 0.11492 | 0.11492 | 0.0 | 0.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.79841 | 0.79841 | 0.79841 | 0.0 | 0.41 Other | | 0.03638 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272416 ave 272416 max 272416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272416 Ave neighs/atom = 34.052 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 333.10515833313, Press = 0.348130699123266 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36337.941 -36337.941 -36684.618 -36684.618 335.29253 335.29253 161258.94 161258.94 -618.56275 -618.56275 25000 -36347.053 -36347.053 -36689.224 -36689.224 330.93474 330.93474 161208.72 161208.72 -374.82163 -374.82163 Loop time of 185.137 on 1 procs for 1000 steps with 8000 atoms Performance: 0.467 ns/day, 51.427 hours/ns, 5.401 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.38 | 184.38 | 184.38 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074972 | 0.074972 | 0.074972 | 0.0 | 0.04 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.61046 | 0.61046 | 0.61046 | 0.0 | 0.33 Other | | 0.0722 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272480 ave 272480 max 272480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272480 Ave neighs/atom = 34.06 Neighbor list builds = 0 Dangerous builds = 0 161156.270753617 LAMMPS calculation completed tting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36509.574 -36509.574 -36771.741 -36771.741 253.55795 253.55795 160931.96 160931.96 -262.45525 -262.45525 26000 -36512.246 -36512.246 -36772.451 -36772.451 251.66048 251.66048 160927.51 160927.51 -247.36951 -247.36951 Loop time of 180.802 on 1 procs for 1000 steps with 8000 atoms Performance: 0.478 ns/day, 50.223 hours/ns, 5.531 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 179.84 | 179.84 | 179.84 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17429 | 0.17429 | 0.17429 | 0.0 | 0.10 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.71259 | 0.71259 | 0.71259 | 0.0 | 0.39 Other | | 0.07564 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272176 ave 272176 max 272176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272176 Ave neighs/atom = 34.022 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.145121550006, Press = 0.82457579800326 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36512.246 -36512.246 -36772.451 -36772.451 251.66048 251.66048 160927.51 160927.51 -247.36951 -247.36951 27000 -36515.798 -36515.798 -36775.766 -36775.766 251.4309 251.4309 160859.18 160859.18 151.93925 151.93925 Loop time of 178.465 on 1 procs for 1000 steps with 8000 atoms Performance: 0.484 ns/day, 49.574 hours/ns, 5.603 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 | 177.45 | 177.45 | 177.45 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094759 | 0.094759 | 0.094759 | 0.0 | 0.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.85918 | 0.85918 | 0.85918 | 0.0 | 0.48 Other | | 0.0562 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272186 ave 272186 max 272186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272186 Ave neighs/atom = 34.0232 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.120244000025, Press = 1.08142238407218 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36515.798 -36515.798 -36775.766 -36775.766 251.4309 251.4309 160859.18 160859.18 151.93925 151.93925 28000 -36510.916 -36510.916 -36772.46 -36772.46 252.95648 252.95648 160787.57 160787.57 697.14113 697.14113 Loop time of 169.487 on 1 procs for 1000 steps with 8000 atoms Performance: 0.510 ns/day, 47.080 hours/ns, 5.900 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.52 | 168.52 | 168.52 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11784 | 0.11784 | 0.11784 | 0.0 | 0.07 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.81082 | 0.81082 | 0.81082 | 0.0 | 0.48 Other | | 0.03611 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272200 ave 272200 max 272200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272200 Ave neighs/atom = 34.025 Neighbor list builds = 0 Dangerous builds = 0 flag: Temp = 253.110568889821, Press = 0.724828633133163 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.311 | 4.311 | 4.311 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36510.916 -36510.916 -36772.46 -36772.46 252.95648 252.95648 160787.57 160787.57 697.14113 697.14113 29000 -36507.47 -36507.47 -36769.441 -36769.441 253.36859 253.36859 160801.46 160801.46 653.97296 653.97296 Loop time of 160.218 on 1 procs for 1000 steps with 8000 atoms Performance: 0.539 ns/day, 44.505 hours/ns, 6.241 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 | 159.23 | 159.23 | 159.23 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15103 | 0.15103 | 0.15103 | 0.0 | 0.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.7969 | 0.7969 | 0.7969 | 0.0 | 0.50 Other | | 0.03649 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6725 ave 6725 max 6725 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: 272192 ave 272192 max 272192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272192 Ave neighs/atom = 34.024 Neighbor list builds = 0 Dangerous builds = 0 160887.96780778 LAMMPS calculation completed