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 = 6.40011 6.40011 6.40011 Created orthogonal box = (0 0 0) to (64.0011 64.0011 64.0011) 1 by 1 by 1 MPI processor grid Created 4000 atoms create_atoms CPU = 0.000344992 secs WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) Initial system volume: 262157.257791855 Angstroms^3 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.2864 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) = 4.142 | 4.142 | 4.142 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16145.134 -16145.134 -16286.328 -16286.328 273.15 273.15 262157.26 262157.26 334228.74 334228.74 1000 -14586.703 -14586.703 -14673.169 -14673.169 167.27312 167.27312 482816.95 482816.95 1710.3191 1710.3191 Loop time of 12.0722 on 1 procs for 1000 steps with 4000 atoms Performance: 7.157 ns/day, 3.353 hours/ns, 82.835 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.083 | 11.083 | 11.083 | 0.0 | 91.81 Neigh | 0.44958 | 0.44958 | 0.44958 | 0.0 | 3.72 Comm | 0.06209 | 0.06209 | 0.06209 | 0.0 | 0.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.44008 | 0.44008 | 0.44008 | 0.0 | 3.65 Other | | 0.03712 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3813 ave 3813 max 3813 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: 91562 ave 91562 max 91562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91562 Ave neighs/atom = 22.8905 Neighbor list builds = 23 Dangerous builds = 8 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) = 4.157 | 4.157 | 4.157 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14586.703 -14586.703 -14673.169 -14673.169 167.27312 167.27312 482816.95 482816.95 1710.3191 1710.3191 2000 -14524.703 -14524.703 -14664.453 -14664.453 270.35708 270.35708 687180.3 687180.3 1097.9246 1097.9246 Loop time of 8.76529 on 1 procs for 1000 steps with 4000 atoms Performance: 9.857 ns/day, 2.435 hours/ns, 114.086 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0466 | 8.0466 | 8.0466 | 0.0 | 91.80 Neigh | 0.26623 | 0.26623 | 0.26623 | 0.0 | 3.04 Comm | 0.079204 | 0.079204 | 0.079204 | 0.0 | 0.90 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.33636 | 0.33636 | 0.33636 | 0.0 | 3.84 Other | | 0.03687 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3214 ave 3214 max 3214 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: 70794 ave 70794 max 70794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70794 Ave neighs/atom = 17.6985 Neighbor list builds = 20 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) = 4.176 | 4.176 | 4.176 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14524.703 -14524.703 -14664.453 -14664.453 270.35708 270.35708 687180.3 687180.3 1097.9246 1097.9246 3000 -14501.569 -14501.569 -14641.801 -14641.801 271.29003 271.29003 884348.76 884348.76 521.56461 521.56461 Loop time of 7.26758 on 1 procs for 1000 steps with 4000 atoms Performance: 11.888 ns/day, 2.019 hours/ns, 137.597 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.491 | 6.491 | 6.491 | 0.0 | 89.31 Neigh | 0.2704 | 0.2704 | 0.2704 | 0.0 | 3.72 Comm | 0.045177 | 0.045177 | 0.045177 | 0.0 | 0.62 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.38386 | 0.38386 | 0.38386 | 0.0 | 5.28 Other | | 0.07707 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2766 ave 2766 max 2766 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: 55910 ave 55910 max 55910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 55910 Ave neighs/atom = 13.9775 Neighbor list builds = 19 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) = 4.183 | 4.183 | 4.183 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14501.569 -14501.569 -14641.801 -14641.801 271.29003 271.29003 884348.76 884348.76 521.56461 521.56461 4000 -14487.516 -14487.516 -14629.691 -14629.691 275.04727 275.04727 1084928.5 1084928.5 337.4163 337.4163 Loop time of 5.85907 on 1 procs for 1000 steps with 4000 atoms Performance: 14.746 ns/day, 1.628 hours/ns, 170.676 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9601 | 4.9601 | 4.9601 | 0.0 | 84.66 Neigh | 0.29738 | 0.29738 | 0.29738 | 0.0 | 5.08 Comm | 0.062838 | 0.062838 | 0.062838 | 0.0 | 1.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.482 | 0.482 | 0.482 | 0.0 | 8.23 Other | | 0.05674 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2586 ave 2586 max 2586 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: 46240 ave 46240 max 46240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46240 Ave neighs/atom = 11.56 Neighbor list builds = 17 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) = 4.2 | 4.2 | 4.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14487.516 -14487.516 -14629.691 -14629.691 275.04727 275.04727 1084928.5 1084928.5 337.4163 337.4163 5000 -14480.411 -14480.411 -14621.994 -14621.994 273.90187 273.90187 1299687.3 1299687.3 233.47187 233.47187 Loop time of 4.82354 on 1 procs for 1000 steps with 4000 atoms Performance: 17.912 ns/day, 1.340 hours/ns, 207.317 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0591 | 4.0591 | 4.0591 | 0.0 | 84.15 Neigh | 0.20069 | 0.20069 | 0.20069 | 0.0 | 4.16 Comm | 0.081197 | 0.081197 | 0.081197 | 0.0 | 1.68 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.44606 | 0.44606 | 0.44606 | 0.0 | 9.25 Other | | 0.03644 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2402 ave 2402 max 2402 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: 38504 ave 38504 max 38504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38504 Ave neighs/atom = 9.626 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 274.681179809932, Press = 238.208744040922 Setting up Verlet run ... Unit style : metal Current step : 5000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.209 | 4.209 | 4.209 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14480.411 -14480.411 -14621.994 -14621.994 273.90187 273.90187 1299687.3 1299687.3 233.47187 233.47187 6000 -14477.585 -14477.585 -14616.687 -14616.687 269.10153 269.10153 1534176.1 1534176.1 165.24554 165.24554 Loop time of 4.59126 on 1 procs for 1000 steps with 4000 atoms Performance: 18.818 ns/day, 1.275 hours/ns, 217.805 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.858 | 3.858 | 3.858 | 0.0 | 84.03 Neigh | 0.13452 | 0.13452 | 0.13452 | 0.0 | 2.93 Comm | 0.04061 | 0.04061 | 0.04061 | 0.0 | 0.88 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54172 | 0.54172 | 0.54172 | 0.0 | 11.80 Other | | 0.01642 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2257 ave 2257 max 2257 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: 32302 ave 32302 max 32302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32302 Ave neighs/atom = 8.0755 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 273.282076284524, Press = 201.770735755253 Setting up Verlet run ... Unit style : metal Current step : 6000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.219 | 4.219 | 4.219 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14477.585 -14477.585 -14616.687 -14616.687 269.10153 269.10153 1534176.1 1534176.1 165.24554 165.24554 7000 -14471.229 -14471.229 -14611.841 -14611.841 272.02206 272.02206 1789040.7 1789040.7 120.51721 120.51721 Loop time of 4.33694 on 1 procs for 1000 steps with 4000 atoms Performance: 19.922 ns/day, 1.205 hours/ns, 230.577 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6417 | 3.6417 | 3.6417 | 0.0 | 83.97 Neigh | 0.12905 | 0.12905 | 0.12905 | 0.0 | 2.98 Comm | 0.059626 | 0.059626 | 0.059626 | 0.0 | 1.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4705 | 0.4705 | 0.4705 | 0.0 | 10.85 Other | | 0.03606 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2158 ave 2158 max 2158 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: 27632 ave 27632 max 27632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27632 Ave neighs/atom = 6.908 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 273.064778689996, Press = 176.526069354956 Setting up Verlet run ... Unit style : metal Current step : 7000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.241 | 4.241 | 4.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14471.229 -14471.229 -14611.841 -14611.841 272.02206 272.02206 1789040.7 1789040.7 120.51721 120.51721 8000 -14466.452 -14466.452 -14608.063 -14608.063 273.95737 273.95737 2075656 2075656 101.20367 101.20367 Loop time of 3.18579 on 1 procs for 1000 steps with 4000 atoms Performance: 27.120 ns/day, 0.885 hours/ns, 313.894 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7719 | 2.7719 | 2.7719 | 0.0 | 87.01 Neigh | 0.07536 | 0.07536 | 0.07536 | 0.0 | 2.37 Comm | 0.038479 | 0.038479 | 0.038479 | 0.0 | 1.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28426 | 0.28426 | 0.28426 | 0.0 | 8.92 Other | | 0.01577 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2016 ave 2016 max 2016 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: 23724 ave 23724 max 23724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23724 Ave neighs/atom = 5.931 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 273.060116302491, Press = 158.190239571553 Setting up Verlet run ... Unit style : metal Current step : 8000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.253 | 4.253 | 4.253 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14466.452 -14466.452 -14608.063 -14608.063 273.95737 273.95737 2075656 2075656 101.20367 101.20367 9000 -14463.19 -14463.19 -14605.925 -14605.925 276.1302 276.1302 2396439.3 2396439.3 90.908781 90.908781 Loop time of 2.91331 on 1 procs for 1000 steps with 4000 atoms Performance: 29.657 ns/day, 0.809 hours/ns, 343.252 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.423 | 2.423 | 2.423 | 0.0 | 83.17 Neigh | 0.059277 | 0.059277 | 0.059277 | 0.0 | 2.03 Comm | 0.027155 | 0.027155 | 0.027155 | 0.0 | 0.93 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.388 | 0.388 | 0.388 | 0.0 | 13.32 Other | | 0.01584 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1896 ave 1896 max 1896 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: 20602 ave 20602 max 20602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20602 Ave neighs/atom = 5.1505 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 273.167909487654, Press = 143.522016222426 Setting up Verlet run ... Unit style : metal Current step : 9000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.266 | 4.266 | 4.266 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14463.19 -14463.19 -14605.925 -14605.925 276.1302 276.1302 2396439.3 2396439.3 90.908781 90.908781 10000 -14462.682 -14462.682 -14603.488 -14603.488 272.39914 272.39914 2753476.3 2753476.3 69.759135 69.759135 Loop time of 2.73755 on 1 procs for 1000 steps with 4000 atoms Performance: 31.561 ns/day, 0.760 hours/ns, 365.291 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2288 | 2.2288 | 2.2288 | 0.0 | 81.42 Neigh | 0.099322 | 0.099322 | 0.099322 | 0.0 | 3.63 Comm | 0.016966 | 0.016966 | 0.016966 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37658 | 0.37658 | 0.37658 | 0.0 | 13.76 Other | | 0.01587 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1802 ave 1802 max 1802 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: 17898 ave 17898 max 17898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17898 Ave neighs/atom = 4.4745 Neighbor list builds = 16 Dangerous builds = 0 flag: Temp = 273.213792790195, Press = 131.093442088985 Setting up Verlet run ... Unit style : metal Current step : 10000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.294 | 4.294 | 4.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14462.682 -14462.682 -14603.488 -14603.488 272.39914 272.39914 2753476.3 2753476.3 69.759135 69.759135 11000 -14462.574 -14462.574 -14601.983 -14601.983 269.69518 269.69518 3148116.9 3148116.9 57.562707 57.562707 Loop time of 3.12905 on 1 procs for 1000 steps with 4000 atoms Performance: 27.612 ns/day, 0.869 hours/ns, 319.586 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4703 | 2.4703 | 2.4703 | 0.0 | 78.95 Neigh | 0.075901 | 0.075901 | 0.075901 | 0.0 | 2.43 Comm | 0.016171 | 0.016171 | 0.016171 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53119 | 0.53119 | 0.53119 | 0.0 | 16.98 Other | | 0.03546 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1724 ave 1724 max 1724 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: 15688 ave 15688 max 15688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15688 Ave neighs/atom = 3.922 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.118251054652, Press = 120.374740810931 Setting up Verlet run ... Unit style : metal Current step : 11000 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 11000 -14462.574 -14462.574 -14601.983 -14601.983 269.69518 269.69518 3148116.9 3148116.9 57.562707 57.562707 12000 -14459.445 -14459.445 -14600.744 -14600.744 273.35238 273.35238 3592928.4 3592928.4 54.097038 54.097038 Loop time of 2.68996 on 1 procs for 1000 steps with 4000 atoms Performance: 32.119 ns/day, 0.747 hours/ns, 371.752 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0253 | 2.0253 | 2.0253 | 0.0 | 75.29 Neigh | 0.052236 | 0.052236 | 0.052236 | 0.0 | 1.94 Comm | 0.055351 | 0.055351 | 0.055351 | 0.0 | 2.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.5218 | 0.5218 | 0.5218 | 0.0 | 19.40 Other | | 0.03522 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1600 ave 1600 max 1600 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: 13584 ave 13584 max 13584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13584 Ave neighs/atom = 3.396 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.09162965615, Press = 111.347103775903 Setting up Verlet run ... Unit style : metal Current step : 12000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.326 | 4.326 | 4.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14459.445 -14459.445 -14600.744 -14600.744 273.35238 273.35238 3592928.4 3592928.4 54.097038 54.097038 13000 -14457.17 -14457.17 -14599.39 -14599.39 275.13415 275.13415 4089253.1 4089253.1 45.001707 45.001707 Loop time of 2.73002 on 1 procs for 1000 steps with 4000 atoms Performance: 31.648 ns/day, 0.758 hours/ns, 366.297 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0928 | 2.0928 | 2.0928 | 0.0 | 76.66 Neigh | 0.071279 | 0.071279 | 0.071279 | 0.0 | 2.61 Comm | 0.03467 | 0.03467 | 0.03467 | 0.0 | 1.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49621 | 0.49621 | 0.49621 | 0.0 | 18.18 Other | | 0.03503 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1526 ave 1526 max 1526 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: 11804 ave 11804 max 11804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11804 Ave neighs/atom = 2.951 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.127424056153, Press = 103.471893576235 Setting up Verlet run ... Unit style : metal Current step : 13000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.36 | 4.36 | 4.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14457.17 -14457.17 -14599.39 -14599.39 275.13415 275.13415 4089253.1 4089253.1 45.001707 45.001707 14000 -14457.695 -14457.695 -14597.979 -14597.979 271.38826 271.38826 4643421.8 4643421.8 37.862854 37.862854 Loop time of 2.11872 on 1 procs for 1000 steps with 4000 atoms Performance: 40.779 ns/day, 0.589 hours/ns, 471.984 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 | 1.7525 | 1.7525 | 1.7525 | 0.0 | 82.71 Neigh | 0.070317 | 0.070317 | 0.070317 | 0.0 | 3.32 Comm | 0.044312 | 0.044312 | 0.044312 | 0.0 | 2.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23681 | 0.23681 | 0.23681 | 0.0 | 11.18 Other | | 0.01479 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1486 ave 1486 max 1486 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: 10402 ave 10402 max 10402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10402 Ave neighs/atom = 2.6005 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.14532933903, Press = 96.5568135118961 Setting up Verlet run ... Unit style : metal Current step : 14000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.379 | 4.379 | 4.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14457.695 -14457.695 -14597.979 -14597.979 271.38826 271.38826 4643421.8 4643421.8 37.862854 37.862854 15000 -14456.917 -14456.917 -14597.299 -14597.299 271.57817 271.57817 5269782.2 5269782.2 32.419722 32.419722 Loop time of 2.17916 on 1 procs for 1000 steps with 4000 atoms Performance: 39.648 ns/day, 0.605 hours/ns, 458.893 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6853 | 1.6853 | 1.6853 | 0.0 | 77.34 Neigh | 0.028668 | 0.028668 | 0.028668 | 0.0 | 1.32 Comm | 0.033618 | 0.033618 | 0.033618 | 0.0 | 1.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39667 | 0.39667 | 0.39667 | 0.0 | 18.20 Other | | 0.03487 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1381 ave 1381 max 1381 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: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9034 Ave neighs/atom = 2.2585 Neighbor list builds = 17 Dangerous builds = 0 flag: Temp = 273.116362375542, Press = 90.4959706509111 Setting up Verlet run ... Unit style : metal Current step : 15000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.42 | 4.42 | 4.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14456.917 -14456.917 -14597.299 -14597.299 271.57817 271.57817 5269782.2 5269782.2 32.419722 32.419722 16000 -14454.511 -14454.511 -14596.935 -14596.935 275.52822 275.52822 5966053.6 5966053.6 28.745447 28.745447 Loop time of 2.38594 on 1 procs for 1000 steps with 4000 atoms Performance: 36.212 ns/day, 0.663 hours/ns, 419.122 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7927 | 1.7927 | 1.7927 | 0.0 | 75.14 Neigh | 0.10908 | 0.10908 | 0.10908 | 0.0 | 4.57 Comm | 0.053361 | 0.053361 | 0.053361 | 0.0 | 2.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37602 | 0.37602 | 0.37602 | 0.0 | 15.76 Other | | 0.05471 | | | 2.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1325 ave 1325 max 1325 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: 8050 ave 8050 max 8050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8050 Ave neighs/atom = 2.0125 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 273.130634804183, Press = 85.0660314101187 Setting up Verlet run ... Unit style : metal Current step : 16000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.464 | 4.464 | 4.464 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14454.511 -14454.511 -14596.935 -14596.935 275.52822 275.52822 5966053.6 5966053.6 28.745447 28.745447 17000 -14454.685 -14454.685 -14596.25 -14596.25 273.86745 273.86745 6747195.3 6747195.3 24.53405 24.53405 Loop time of 2.36677 on 1 procs for 1000 steps with 4000 atoms Performance: 36.505 ns/day, 0.657 hours/ns, 422.517 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8796 | 1.8796 | 1.8796 | 0.0 | 79.42 Neigh | 0.11872 | 0.11872 | 0.11872 | 0.0 | 5.02 Comm | 0.012937 | 0.012937 | 0.012937 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34046 | 0.34046 | 0.34046 | 0.0 | 14.39 Other | | 0.01503 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1284 ave 1284 max 1284 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: 7254 ave 7254 max 7254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7254 Ave neighs/atom = 1.8135 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 273.066289444895, Press = 80.206800189953 Setting up Verlet run ... Unit style : metal Current step : 17000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.488 | 4.488 | 4.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14454.685 -14454.685 -14596.25 -14596.25 273.86745 273.86745 6747195.3 6747195.3 24.53405 24.53405 18000 -14454.058 -14454.058 -14595.611 -14595.611 273.84526 273.84526 7631208.6 7631208.6 22.097525 22.097525 Loop time of 2.23258 on 1 procs for 1000 steps with 4000 atoms Performance: 38.700 ns/day, 0.620 hours/ns, 447.912 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.656 | 1.656 | 1.656 | 0.0 | 74.17 Neigh | 0.1297 | 0.1297 | 0.1297 | 0.0 | 5.81 Comm | 0.012716 | 0.012716 | 0.012716 | 0.0 | 0.57 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 0.39948 | 0.39948 | 0.39948 | 0.0 | 17.89 Other | | 0.03464 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1256 ave 1256 max 1256 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: 6484 ave 6484 max 6484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6484 Ave neighs/atom = 1.621 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 273.030141487525, Press = 75.8542264094026 Setting up Verlet run ... Unit style : metal Current step : 18000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.538 | 4.538 | 4.538 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14454.058 -14454.058 -14595.611 -14595.611 273.84526 273.84526 7631208.6 7631208.6 22.097525 22.097525 19000 -14452.371 -14452.371 -14595.131 -14595.131 276.18076 276.18076 8617420.4 8617420.4 19.550269 19.550269 Loop time of 1.98198 on 1 procs for 1000 steps with 4000 atoms Performance: 43.593 ns/day, 0.551 hours/ns, 504.545 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3776 | 1.3776 | 1.3776 | 0.0 | 69.51 Neigh | 0.067675 | 0.067675 | 0.067675 | 0.0 | 3.41 Comm | 0.03255 | 0.03255 | 0.03255 | 0.0 | 1.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4691 | 0.4691 | 0.4691 | 0.0 | 23.67 Other | | 0.03498 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1235 ave 1235 max 1235 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: 5722 ave 5722 max 5722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5722 Ave neighs/atom = 1.4305 Neighbor list builds = 18 Dangerous builds = 0 flag: Temp = 272.992482890277, Press = 71.9031281159313 Setting up Verlet run ... Unit style : metal Current step : 19000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.593 | 4.593 | 4.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14452.371 -14452.371 -14595.131 -14595.131 276.18076 276.18076 8617420.4 8617420.4 19.550269 19.550269 20000 -14453.76 -14453.76 -14594.213 -14594.213 271.71589 271.71589 9724077.4 9724077.4 15.684461 15.684461 Loop time of 1.98826 on 1 procs for 1000 steps with 4000 atoms Performance: 43.455 ns/day, 0.552 hours/ns, 502.952 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4776 | 1.4776 | 1.4776 | 0.0 | 74.32 Neigh | 0.027243 | 0.027243 | 0.027243 | 0.0 | 1.37 Comm | 0.052071 | 0.052071 | 0.052071 | 0.0 | 2.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39678 | 0.39678 | 0.39678 | 0.0 | 19.96 Other | | 0.03451 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1188 ave 1188 max 1188 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: 5058 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5058 Ave neighs/atom = 1.2645 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.984305285147, Press = 68.3068857100012 Setting up Verlet run ... Unit style : metal Current step : 20000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.622 | 4.622 | 4.622 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14453.76 -14453.76 -14594.213 -14594.213 271.71589 271.71589 9724077.4 9724077.4 15.684461 15.684461 21000 -14451.303 -14451.303 -14594.137 -14594.137 276.32118 276.32118 10969523 10969523 14.360602 14.360602 Loop time of 2.0041 on 1 procs for 1000 steps with 4000 atoms Performance: 43.112 ns/day, 0.557 hours/ns, 498.977 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2952 | 1.2952 | 1.2952 | 0.0 | 64.63 Neigh | 0.047929 | 0.047929 | 0.047929 | 0.0 | 2.39 Comm | 0.011453 | 0.011453 | 0.011453 | 0.0 | 0.57 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.63535 | 0.63535 | 0.63535 | 0.0 | 31.70 Other | | 0.01418 | | | 0.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1118 ave 1118 max 1118 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: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4490 Ave neighs/atom = 1.1225 Neighbor list builds = 19 Dangerous builds = 0 flag: Temp = 272.969757414645, Press = 65.0304048921841 Setting up Verlet run ... Unit style : metal Current step : 21000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.684 | 4.684 | 4.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14451.303 -14451.303 -14594.137 -14594.137 276.32118 276.32118 10969523 10969523 14.360602 14.360602 22000 -14451.734 -14451.734 -14593.915 -14593.915 275.05781 275.05781 12370192 12370192 13.247142 13.247142 Loop time of 1.9062 on 1 procs for 1000 steps with 4000 atoms Performance: 45.326 ns/day, 0.530 hours/ns, 524.604 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3929 | 1.3929 | 1.3929 | 0.0 | 73.07 Neigh | 0.069883 | 0.069883 | 0.069883 | 0.0 | 3.67 Comm | 0.031547 | 0.031547 | 0.031547 | 0.0 | 1.65 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37756 | 0.37756 | 0.37756 | 0.0 | 19.81 Other | | 0.03432 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1063 ave 1063 max 1063 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: 3896 ave 3896 max 3896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3896 Ave neighs/atom = 0.974 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.958872545353, Press = 62.0295075587363 Setting up Verlet run ... Unit style : metal Current step : 22000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.751 | 4.751 | 4.751 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14451.734 -14451.734 -14593.915 -14593.915 275.05781 275.05781 12370192 12370192 13.247142 13.247142 23000 -14455.252 -14455.252 -14593.319 -14593.319 267.10015 267.10015 13947464 13947464 10.936255 10.936255 Loop time of 1.89888 on 1 procs for 1000 steps with 4000 atoms Performance: 45.501 ns/day, 0.527 hours/ns, 526.627 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2694 | 1.2694 | 1.2694 | 0.0 | 66.85 Neigh | 0.067265 | 0.067265 | 0.067265 | 0.0 | 3.54 Comm | 0.030652 | 0.030652 | 0.030652 | 0.0 | 1.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51725 | 0.51725 | 0.51725 | 0.0 | 27.24 Other | | 0.01428 | | | 0.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 990 ave 990 max 990 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: 3482 ave 3482 max 3482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3482 Ave neighs/atom = 0.8705 Neighbor list builds = 20 Dangerous builds = 0 flag: Temp = 272.959418612184, Press = 59.2700960284339 Setting up Verlet run ... Unit style : metal Current step : 23000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.823 | 4.823 | 4.823 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14455.252 -14455.252 -14593.319 -14593.319 267.10015 267.10015 13947464 13947464 10.936255 10.936255 24000 -14451.348 -14451.348 -14593.308 -14593.308 274.63078 274.63078 15692828 15692828 9.9114218 9.9114218 Loop time of 1.93175 on 1 procs for 1000 steps with 4000 atoms Performance: 44.726 ns/day, 0.537 hours/ns, 517.666 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2615 | 1.2615 | 1.2615 | 0.0 | 65.30 Neigh | 0.12907 | 0.12907 | 0.12907 | 0.0 | 6.68 Comm | 0.030421 | 0.030421 | 0.030421 | 0.0 | 1.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49675 | 0.49675 | 0.49675 | 0.0 | 25.72 Other | | 0.01402 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 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: 3158 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3158 Ave neighs/atom = 0.7895 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.983939783759, Press = 56.717169360717 Setting up Verlet run ... Unit style : metal Current step : 24000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 4.9 | 4.9 | 4.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14451.348 -14451.348 -14593.308 -14593.308 274.63078 274.63078 15692828 15692828 9.9114218 9.9114218 25000 -14453.367 -14453.367 -14592.888 -14592.888 269.91301 269.91301 17661320 17661320 8.5103219 8.5103219 Loop time of 2.08338 on 1 procs for 1000 steps with 4000 atoms Performance: 41.471 ns/day, 0.579 hours/ns, 479.990 timesteps/s 32.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3427 | 1.3427 | 1.3427 | 0.0 | 64.45 Neigh | 0.13994 | 0.13994 | 0.13994 | 0.0 | 6.72 Comm | 0.030434 | 0.030434 | 0.030434 | 0.0 | 1.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.55627 | 0.55627 | 0.55627 | 0.0 | 26.70 Other | | 0.01399 | | | 0.67 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 934 ave 934 max 934 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: 2842 ave 2842 max 2842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2842 Ave neighs/atom = 0.7105 Neighbor list builds = 21 Dangerous builds = 0 flag: Temp = 272.902764972157, Press = 54.359159970303 Setting up Verlet run ... Unit style : metal Current step : 25000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.025 | 5.025 | 5.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14453.367 -14453.367 -14592.888 -14592.888 269.91301 269.91301 17661320 17661320 8.5103219 8.5103219 26000 -14449.716 -14449.716 -14592.74 -14592.74 276.6897 276.6897 19890801 19890801 7.8988508 7.8988508 Loop time of 1.88152 on 1 procs for 1000 steps with 4000 atoms Performance: 45.920 ns/day, 0.523 hours/ns, 531.485 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3494 | 1.3494 | 1.3494 | 0.0 | 71.72 Neigh | 0.050036 | 0.050036 | 0.050036 | 0.0 | 2.66 Comm | 0.070191 | 0.070191 | 0.070191 | 0.0 | 3.73 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36788 | 0.36788 | 0.36788 | 0.0 | 19.55 Other | | 0.044 | | | 2.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 895 ave 895 max 895 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: 2554 ave 2554 max 2554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2554 Ave neighs/atom = 0.6385 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.935900985764, Press = 52.1774180354853 Setting up Verlet run ... Unit style : metal Current step : 26000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.116 | 5.116 | 5.116 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14449.716 -14449.716 -14592.74 -14592.74 276.6897 276.6897 19890801 19890801 7.8988508 7.8988508 27000 -14454.838 -14454.838 -14592.597 -14592.597 266.50524 266.50524 22377112 22377112 6.6337797 6.6337797 Loop time of 1.60034 on 1 procs for 1000 steps with 4000 atoms Performance: 53.988 ns/day, 0.445 hours/ns, 624.866 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1851 | 1.1851 | 1.1851 | 0.0 | 74.05 Neigh | 0.050579 | 0.050579 | 0.050579 | 0.0 | 3.16 Comm | 0.02948 | 0.02948 | 0.02948 | 0.0 | 1.84 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32194 | 0.32194 | 0.32194 | 0.0 | 20.12 Other | | 0.01325 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 841 ave 841 max 841 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: 2264 ave 2264 max 2264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2264 Ave neighs/atom = 0.566 Neighbor list builds = 22 Dangerous builds = 0 flag: Temp = 272.931177829273, Press = 50.1470992694996 Setting up Verlet run ... Unit style : metal Current step : 27000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.213 | 5.213 | 5.213 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14454.838 -14454.838 -14592.597 -14592.597 266.50524 266.50524 22377112 22377112 6.6337797 6.6337797 28000 -14451.795 -14451.795 -14592.388 -14592.388 271.98695 271.98695 25162215 25162215 6.1188166 6.1188166 Loop time of 1.51391 on 1 procs for 1000 steps with 4000 atoms Performance: 57.071 ns/day, 0.421 hours/ns, 660.543 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0981 | 1.0981 | 1.0981 | 0.0 | 72.54 Neigh | 0.094838 | 0.094838 | 0.094838 | 0.0 | 6.26 Comm | 0.010215 | 0.010215 | 0.010215 | 0.0 | 0.67 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2568 | 0.2568 | 0.2568 | 0.0 | 16.96 Other | | 0.05388 | | | 3.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 830 ave 830 max 830 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: 2018 ave 2018 max 2018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2018 Ave neighs/atom = 0.5045 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 272.864227960829, Press = 48.2564852322099 Setting up Verlet run ... Unit style : metal Current step : 28000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14451.795 -14451.795 -14592.388 -14592.388 271.98695 271.98695 25162215 25162215 6.1188166 6.1188166 29000 -14450.94 -14450.94 -14592.237 -14592.237 273.34775 273.34775 28305200 28305200 5.3536561 5.3536561 Loop time of 1.58408 on 1 procs for 1000 steps with 4000 atoms Performance: 54.543 ns/day, 0.440 hours/ns, 631.279 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1938 | 1.1938 | 1.1938 | 0.0 | 75.36 Neigh | 0.034002 | 0.034002 | 0.034002 | 0.0 | 2.15 Comm | 0.0091648 | 0.0091648 | 0.0091648 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33391 | 0.33391 | 0.33391 | 0.0 | 21.08 Other | | 0.01317 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 788 ave 788 max 788 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: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1814 Ave neighs/atom = 0.4535 Neighbor list builds = 24 Dangerous builds = 0 flag: Temp = 272.856772937226, Press = 46.4929806952552 Setting up Verlet run ... Unit style : metal Current step : 29000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.482 | 5.482 | 5.482 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14450.94 -14450.94 -14592.237 -14592.237 273.34775 273.34775 28305200 28305200 5.3536561 5.3536561 30000 -14448.253 -14448.253 -14592.003 -14592.003 278.09547 278.09547 31834300 31834300 4.8953527 4.8953527 Loop time of 1.73549 on 1 procs for 1000 steps with 4000 atoms Performance: 49.784 ns/day, 0.482 hours/ns, 576.205 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1222 | 1.1222 | 1.1222 | 0.0 | 64.66 Neigh | 0.055586 | 0.055586 | 0.055586 | 0.0 | 3.20 Comm | 0.0289 | 0.0289 | 0.0289 | 0.0 | 1.67 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.51544 | 0.51544 | 0.51544 | 0.0 | 29.70 Other | | 0.01337 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 742 ave 742 max 742 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: 1594 ave 1594 max 1594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1594 Ave neighs/atom = 0.3985 Neighbor list builds = 25 Dangerous builds = 0 flag: Temp = 272.873763327434, Press = 44.8441975772592 Setting up Verlet run ... Unit style : metal Current step : 30000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.662 | 5.662 | 5.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14448.253 -14448.253 -14592.003 -14592.003 278.09547 278.09547 31834300 31834300 4.8953527 4.8953527 31000 -14451.795 -14451.795 -14591.829 -14591.829 270.9048 270.9048 35777031 35777031 4.1485072 4.1485072 Loop time of 1.82747 on 1 procs for 1000 steps with 4000 atoms Performance: 47.279 ns/day, 0.508 hours/ns, 547.205 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1766 | 1.1766 | 1.1766 | 0.0 | 64.38 Neigh | 0.11039 | 0.11039 | 0.11039 | 0.0 | 6.04 Comm | 0.0089571 | 0.0089571 | 0.0089571 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4978 | 0.4978 | 0.4978 | 0.0 | 27.24 Other | | 0.0337 | | | 1.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 720 ave 720 max 720 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: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1410 Ave neighs/atom = 0.3525 Neighbor list builds = 26 Dangerous builds = 0 flag: Temp = 272.866624596661, Press = 43.2981285699895 Setting up Verlet run ... Unit style : metal Current step : 31000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.791 | 5.791 | 5.791 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14451.795 -14451.795 -14591.829 -14591.829 270.9048 270.9048 35777031 35777031 4.1485072 4.1485072 32000 -14449.187 -14449.187 -14592 -14592 276.28036 276.28036 40224211 40224211 3.8363709 3.8363709 Loop time of 1.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 52.329 ns/day, 0.459 hours/ns, 605.658 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.02 | 1.02 | 1.02 | 0.0 | 61.77 Neigh | 0.17353 | 0.17353 | 0.17353 | 0.0 | 10.51 Comm | 0.0085752 | 0.0085752 | 0.0085752 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42229 | 0.42229 | 0.42229 | 0.0 | 25.58 Other | | 0.02672 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 686 ave 686 max 686 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: 1282 ave 1282 max 1282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1282 Ave neighs/atom = 0.3205 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 272.889683032825, Press = 41.8489703210514 Setting up Verlet run ... Unit style : metal Current step : 32000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 5.997 | 5.997 | 5.997 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14449.187 -14449.187 -14592 -14592 276.28036 276.28036 40224211 40224211 3.8363709 3.8363709 33000 -14449.89 -14449.89 -14591.786 -14591.786 274.50912 274.50912 45199323 45199323 3.3862935 3.3862935 Loop time of 1.55218 on 1 procs for 1000 steps with 4000 atoms Performance: 55.664 ns/day, 0.431 hours/ns, 644.254 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0087 | 1.0087 | 1.0087 | 0.0 | 64.99 Neigh | 0.14562 | 0.14562 | 0.14562 | 0.0 | 9.38 Comm | 0.0085828 | 0.0085828 | 0.0085828 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33593 | 0.33593 | 0.33593 | 0.0 | 21.64 Other | | 0.0533 | | | 3.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 647 ave 647 max 647 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: 1148 ave 1148 max 1148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1148 Ave neighs/atom = 0.287 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 272.846173302828, Press = 40.4859961302383 Setting up Verlet run ... Unit style : metal Current step : 33000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.297 | 6.297 | 6.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14449.89 -14449.89 -14591.786 -14591.786 274.50912 274.50912 45199323 45199323 3.3862935 3.3862935 34000 -14451.498 -14451.498 -14591.787 -14591.787 271.39923 271.39923 50762206 50762206 3.0262439 3.0262439 Loop time of 1.52579 on 1 procs for 1000 steps with 4000 atoms Performance: 56.627 ns/day, 0.424 hours/ns, 655.400 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92294 | 0.92294 | 0.92294 | 0.0 | 60.49 Neigh | 0.24715 | 0.24715 | 0.24715 | 0.0 | 16.20 Comm | 0.0081761 | 0.0081761 | 0.0081761 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31423 | 0.31423 | 0.31423 | 0.0 | 20.59 Other | | 0.03326 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 618 ave 618 max 618 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: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1064 Ave neighs/atom = 0.266 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 272.822561118711, Press = 39.202557289501 Setting up Verlet run ... Unit style : metal Current step : 34000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.459 | 6.459 | 6.459 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14451.498 -14451.498 -14591.787 -14591.787 271.39923 271.39923 50762206 50762206 3.0262439 3.0262439 35000 -14451.205 -14451.205 -14591.654 -14591.654 271.70675 271.70675 57060965 57060965 2.6316835 2.6316835 Loop time of 1.59597 on 1 procs for 1000 steps with 4000 atoms Performance: 54.136 ns/day, 0.443 hours/ns, 626.576 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0948 | 1.0948 | 1.0948 | 0.0 | 68.60 Neigh | 0.10755 | 0.10755 | 0.10755 | 0.0 | 6.74 Comm | 0.028119 | 0.028119 | 0.028119 | 0.0 | 1.76 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33237 | 0.33237 | 0.33237 | 0.0 | 20.83 Other | | 0.03306 | | | 2.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 594 ave 594 max 594 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: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 962 Ave neighs/atom = 0.2405 Neighbor list builds = 28 Dangerous builds = 0 flag: Temp = 272.854313654472, Press = 37.9937449036236 Setting up Verlet run ... Unit style : metal Current step : 35000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.716 | 6.716 | 6.716 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14451.205 -14451.205 -14591.654 -14591.654 271.70675 271.70675 57060965 57060965 2.6316835 2.6316835 36000 -14452.387 -14452.387 -14591.483 -14591.483 269.0908 269.0908 64141081 64141081 2.294521 2.294521 Loop time of 1.52589 on 1 procs for 1000 steps with 4000 atoms Performance: 56.623 ns/day, 0.424 hours/ns, 655.355 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95655 | 0.95655 | 0.95655 | 0.0 | 62.69 Neigh | 0.092289 | 0.092289 | 0.092289 | 0.0 | 6.05 Comm | 0.048073 | 0.048073 | 0.048073 | 0.0 | 3.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3959 | 0.3959 | 0.3959 | 0.0 | 25.95 Other | | 0.03305 | | | 2.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 578 ave 578 max 578 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: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 890 Ave neighs/atom = 0.2225 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 272.876264074926, Press = 36.8527435702run ... Unit style : metal Current step : 36000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 6.897 | 6.897 | 6.897 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14460.925 -14460.925 -14591.636 -14591.636 252.86971 252.86971 61304419 61304419 2.3334903 2.3334903 37000 -14458.503 -14458.503 -14591.535 -14591.535 257.35987 257.35987 68843866 68843866 2.1198402 2.1198402 Loop time of 1.52109 on 1 procs for 1000 steps with 4000 atoms Performance: 56.801 ns/day, 0.423 hours/ns, 657.422 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0974 | 1.0974 | 1.0974 | 0.0 | 72.14 Neigh | 0.091547 | 0.091547 | 0.091547 | 0.0 | 6.02 Comm | 0.0078981 | 0.0078981 | 0.0078981 | 0.0 | 0.52 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2919 | 0.2919 | 0.2919 | 0.0 | 19.19 Other | | 0.03235 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 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: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 782 Ave neighs/atom = 0.1955 Neighbor list builds = 29 Dangerous builds = 0 flag: Temp = 252.99335496274, Press = 33.9387244093402 Setting up Verlet run ... Unit style : metal Current step : 37000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.285 | 7.285 | 7.285 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14458.503 -14458.503 -14591.535 -14591.535 257.35987 257.35987 68843866 68843866 2.1198402 2.1198402 38000 -14458.917 -14458.917 -14591.321 -14591.321 256.14371 256.14371 77312835 77312835 1.821006 1.821006 Loop time of 1.62241 on 1 procs for 1000 steps with 4000 atoms Performance: 53.254 ns/day, 0.451 hours/ns, 616.366 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0263 | 1.0263 | 1.0263 | 0.0 | 63.26 Neigh | 0.059773 | 0.059773 | 0.059773 | 0.0 | 3.68 Comm | 0.0080643 | 0.0080643 | 0.0080643 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45538 | 0.45538 | 0.45538 | 0.0 | 28.07 Other | | 0.07286 | | | 4.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 555 ave 555 max 555 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: 702 ave 702 max 702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 702 Ave neighs/atom = 0.1755 Neighbor list builds = 30 Dangerous builds = 0 flag: Temp = 252.97774968768, Press = 32.9714436794881 Setting up Verlet run ... Unit style : metal Current step : 38000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 7.598 | 7.598 | 7.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14458.917 -14458.917 -14591.321 -14591.321 256.14371 256.14371 77312835 77312835 1.821006 1.821006 39000 -14464.791 -14464.791 -14591.352 -14591.352 244.84007 244.84007 86765798 86765798 1.5696158 1.5696158 Loop time of 1.77411 on 1 procs for 1000 steps with 4000 atoms Performance: 48.701 ns/day, 0.493 hours/ns, 563.664 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0376 | 1.0376 | 1.0376 | 0.0 | 58.48 Neigh | 0.24181 | 0.24181 | 0.24181 | 0.0 | 13.63 Comm | 0.02811 | 0.02811 | 0.02811 | 0.0 | 1.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.45351 | 0.45351 | 0.45351 | 0.0 | 25.56 Other | | 0.01306 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 536 ave 536 max 536 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: 588 ave 588 max 588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588 Ave neighs/atom = 0.147 Neighbor list builds = 31 Dangerous builds = 0 flag: Temp = 252.947401934345, Press = 32.0544158467557 Setting up Verlet run ... Unit style : metal Current step : 39000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.164 | 8.164 | 8.164 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14464.791 -14464.791 -14591.352 -14591.352 244.84007 244.84007 86765798 86765798 1.5696158 1.5696158 40000 -14464.801 -14464.801 -14591.242 -14591.242 244.60872 244.60872 97364736 97364736 1.4014203 1.4014203 Loop time of 1.63228 on 1 procs for 1000 steps with 4000 atoms Performance: 52.932 ns/day, 0.453 hours/ns, 612.641 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0311 | 1.0311 | 1.0311 | 0.0 | 63.17 Neigh | 0.16651 | 0.16651 | 0.16651 | 0.0 | 10.20 Comm | 0.027821 | 0.027821 | 0.027821 | 0.0 | 1.70 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37443 | 0.37443 | 0.37443 | 0.0 | 22.94 Other | | 0.03237 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 507 ave 507 max 507 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: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 528 Ave neighs/atom = 0.132 Neighbor list builds = 33 Dangerous builds = 0 flag: Temp = 252.932570668608, Press = 31.1842665694402 Setting up Verlet run ... Unit style : metal Current step : 40000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 8.532 | 8.532 | 8.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14464.801 -14464.801 -14591.242 -14591.242 244.60872 244.60872 97364736 97364736 1.4014203 1.4014203 41000 -14460.289 -14460.289 -14591.225 -14591.225 253.30385 253.30385 1.0927532e+08 1.0927532e+08 1.2851516 1.2851516 Loop time of 1.64121 on 1 procs for 1000 steps with 4000 atoms Performance: 52.644 ns/day, 0.456 hours/ns, 609.308 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0411 | 1.0411 | 1.0411 | 0.0 | 63.43 Neigh | 0.15395 | 0.15395 | 0.15395 | 0.0 | 9.38 Comm | 0.0078497 | 0.0078497 | 0.0078497 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40578 | 0.40578 | 0.40578 | 0.0 | 24.72 Other | | 0.03252 | | | 1.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 495 ave 495 max 495 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: 482 ave 482 max 482 min Histogram 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514 Ave neighs/atom = 0.1285 Neighbor list builds = 34 Dangerous builds = 0 flag: Temp = 272.892576030704, Press = 31.9955363734423 Setting up Verlet run ... Unit style : metal Current step : 41000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.194 | 9.194 | 9.194 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14450.524 -14450.524 -14591.219 -14591.219 272.18422 272.18422 1.1486341e+08 1.1486341e+08 1.2991263 1.2991263 42000 -14450.288 -14450.288 -14591.277 -14591.277 272.75214 272.75214 1.2911671e+08 1.2911671e+08 1.1852539 1.1852539 Loop time of 1.8198 on 1 procs for 1000 steps with 4000 atoms Performance: 47.478 ns/day, 0.505 hours/ns, 549.511 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0478 | 1.0478 | 1.0478 | 0.0 | 57.58 Neigh | 0.21546 | 0.21546 | 0.21546 | 0.0 | 11.84 Comm | 0.0072453 | 0.0072453 | 0.0072453 | 0.0 | 0.40 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.53644 | 0.53644 | 0.53644 | 0.0 | 29.48 Other | | 0.01279 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 451 ave 451 max 451 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: 468 ave 468 max 468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468 Ave neighs/atom = 0.117 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 272.914386536949, Press = 31.1666956164151 Setting up Verlet run ... Unit style : metal Current step : 42000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 9.768 | 9.768 | 9.768 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14450.288 -14450.288 -14591.277 -14591.277 272.75214 272.75214 1.2911671e+08 1.2911671e+08 1.1852539 1.1852539 43000 -14450.568 -14450.568 -14591.195 -14591.195 272.05348 272.05348 1.4509811e+08 1.4509811e+08 1.0356277 1.0356277 Loop time of 1.66353 on 1 procs for 1000 steps with 4000 atoms Performance: 51.938 ns/day, 0.462 hours/ns, 601.132 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.051 | 1.051 | 1.051 | 0.0 | 63.18 Neigh | 0.21392 | 0.21392 | 0.21392 | 0.0 | 12.86 Comm | 0.0070057 | 0.0070057 | 0.0070057 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33904 | 0.33904 | 0.33904 | 0.0 | 20.38 Other | | 0.05253 | | | 3.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 437 ave 437 max 437 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: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 384 Ave neighs/atom = 0.096 Neighbor list builds = 35 Dangerous builds = 0 flag: Temp = 272.927107452761, Press = 30.3776506869849 Setting up Verlet run ... Unit style : metal Current step : 43000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 10.54 | 10.54 | 10.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14450.568 -14450.568 -14591.195 -14591.195 272.05348 272.05348 1.4509811e+08 1.4509811e+08 1.0356277 1.0356277 44000 -14451.359 -14451.359 -14591.068 -14591.068 270.27758 270.27758 1.6298258e+08 1.6298258e+08 0.91949252 0.91949252 Loop time of 1.64909 on 1 procs for 1000 steps with 4000 atoms Performance: 52.393 ns/day, 0.458 hours/ns, 606.397 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84073 | 0.84073 | 0.84073 | 0.0 | 50.98 Neigh | 0.288 | 0.288 | 0.288 | 0.0 | 17.46 Comm | 0.0073042 | 0.0073042 | 0.0073042 | 0.0 | 0.44 Output | 0.020978 | 0.020978 | 0.020978 | 0.0 | 1.27 Modify | 0.45886 | 0.45886 | 0.45886 | 0.0 | 27.82 Other | | 0.03321 | | | 2.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 403 ave 403 max 403 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: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 0.085 Neighbor list builds = 37 Dangerous builds = 0 flag: Temp = 272.9075110017, Press = 29.6257128325161 Setting up Verlet run ... Unit style : metal Current step : 44000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 11.21 | 11.21 | 11.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14451.359 -14451.359 -14591.068 -14591.068 270.27758 270.27758 1.6298258e+08 1.6298258e+08 0.91949252 0.91949252 45000 -14447.44 -14447.44 -14591.022 -14591.022 277.76972 277.76972 1.8303808e+08 1.8303808e+08 0.82809253 0.82809253 Loop time of 1.54885 on 1 procs for 1000 steps with 4000 atoms Performance: 55.783 ns/day, 0.430 hours/ns, 645.640 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77867 | 0.77867 | 0.77867 | 0.0 | 50.27 Neigh | 0.2821 | 0.2821 | 0.2821 | 0.0 | 18.21 Comm | 0.007025 | 0.007025 | 0.007025 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40855 | 0.40855 | 0.40855 | 0.0 | 26.38 Other | | 0.07247 | | | 4.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 387 ave 387 max 387 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: 298 ave 298 max 298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 298 Ave neighs/atom = 0.0745 Neighbor list builds = 38 Dangerous builds = 0 flag: Temp = 272.898513526402, Press = 28.9085737212788 Setting up Verlet run ... Unit style : metal Current step : 45000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 12.31 | 12.31 | 12.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14447.44 -14447.44 -14591.022 -14591.022 277.76972 277.76972 1.8303808e+08 1.8303808e+08 0.82809253 0.82809253 46000 -14451.49 -14451.49 -14591.01 -14591.01 269.91062 269.91062 2.0567727e+08 2.0567727e+08 0.72076163 0.72076163 Loop time of 1.49178 on 1 procs for 1000 steps with 4000 atoms Performance: 57.917 ns/day, 0.414 hours/ns, 670.341 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75122 | 0.75122 | 0.75122 | 0.0 | 50.36 Neigh | 0.3639 | 0.3639 | 0.3639 | 0.0 | 24.39 Comm | 0.036414 | 0.036414 | 0.036414 | 0.0 | 2.44 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.3077 | 0.3077 | 0.3077 | 0.0 | 20.63 Other | | 0.03251 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 375 ave 375 max 375 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: 290 ave 290 max 290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 290 Ave neighs/atom = 0.0725 Neighbor list builds = 40 Dangerous builds = 0 flag: Temp = 272.907985366499, Press = 28.2240780881448 Setting up Verlet run ... Unit style : metal Current step : 46000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 13.29 | 13.29 | 13.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14451.49 -14451.49 -14591.01 -14591.01 269.91062 269.91062 2.0567727e+08 2.0567727e+08 0.72076163 0.72076163 47000 -14448.959 -14448.959 -14590.964 -14590.964 274.71815 274.71815 2.3115367e+08 2.3115367e+08 0.65336435 0.65336435 Loop time of 1.75691 on 1 procs for 1000 steps with 4000 atoms Performance: 49.177 ns/day, 0.488 hours/ns, 569.182 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96186 | 0.96186 | 0.96186 | 0.0 | 54.75 Neigh | 0.37756 | 0.37756 | 0.37756 | 0.0 | 21.49 Comm | 0.027251 | 0.027251 | 0.027251 | 0.0 | 1.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35808 | 0.35808 | 0.35808 | 0.0 | 20.38 Other | | 0.03212 | | | 1.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 364 ave 364 max 364 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: 264 ave 264 max 264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 264 Ave neighs/atom = 0.066 Neighbor list builds = 42 Dangerous builds = 0 flag: Temp = 272.926395757537, Press = 27.5701470129393 Setting up Verlet run ... Unit style : metal Current step : 47000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 14.14 | 14.14 | 14.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14448.959 -14448.959 -14590.964 -14590.964 274.71815 274.71815 2.3115367e+08 2.3115367e+08 0.65336435 0.65336435 48000 -14450.869 -14450.869 -14590.965 -14590.965 271.02461 271.02461 2.5973108e+08 2.5973108e+08 0.57244361 0.57244361 Loop time of 1.42604 on 1 procs for 1000 steps with 4000 atoms Performance: 60.587 ns/day, 0.396 hours/ns, 701.242 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6859 | 0.6859 | 0.6859 | 0.0 | 48.10 Neigh | 0.35713 | 0.35713 | 0.35713 | 0.0 | 25.04 Comm | 0.0069642 | 0.0069642 | 0.0069642 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34434 | 0.34434 | 0.34434 | 0.0 | 24.15 Other | | 0.03167 | | | 2.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 372 ave 372 max 372 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: 216 ave 216 max 216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 216 Ave neighs/atom = 0.054 Neighbor list builds = 44 Dangerous builds = 0 flag: Temp = 272.93089172747, Press = 26.9447408127078 Setting up Verlet run ... Unit style : metal Current step : 48000 Time step : 0.001 Per MPI rank memory allocation (min/avg/max) = 15.27 | 15.27 | 15.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14450.869 -14450.869 -14590.965 -14590.965 271.02461 271.02461 2.5973108e+08 2.5973108e+08 0.57244361 0.57244361 49000 -14448.071 -14448.071 -14590.974 -14590.974 276.45621 276.45621 2.9183602e+08 2.9183602e+08 0.52207843 0.52207843 Loop time of 1.64114 on 1 procs for 1000 steps with 4000 atoms Performance: 52.646 ns/day, 0.456 hours/ns, 609.333 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 | 0.80228 | 0.80228 | 0.80228 | 0.0 | 48.89 Neigh | 0.39654 | 0.39654 | 0.39654 | 0.0 | 24.16 Comm | 0.012395 | 0.012395 | 0.012395 | 0.0 | 0.76 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39791 | 0.39791 | 0.39791 | 0.0 | 24.25 Other | | 0.03198 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 356 ave 356 max 356 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: 166 ave 166 max 166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 166 Ave neighs/atom = 0.0415 Neighbor list builds = 46 Dangerous builds = 0 ERROR: System volume 291836022.890357 A^3 has become larger than 262157257.791855 A^3. Aborting calculation. Total wall time: 0:02:09