# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.63133816421032*${_u_distance} variable latticeconst_converted equal 3.63133816421032*1 lattice diamond ${latticeconst_converted} lattice diamond 3.63133816421032 Lattice spacing in x,y,z = 3.63134 3.63134 3.63134 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3134 36.3134 36.3134) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000942945 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKRF6TD/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKRF6TD/ffield.reax.rdx C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXKRF6TD/ffield.reax.rdx with DATE: 2010-02-19 fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47885.0650708879 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47885.0650708879/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47885.0650708879/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47885.0650708879/(1*1*${_u_distance}) variable V0_metal equal 47885.0650708879/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47885.0650708879*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47885.0650708879 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/0.986923266716013 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 1627 | 1627 | 1627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1621084.9 -70296.894 -1628074.6 -70599.997 293.15 293.15 47885.065 47885.065 6678.4705 6766.9602 1000 -1598083.5 -69299.46 -1613223.6 -69955.995 634.97585 634.97585 47449.824 47449.824 -16559.228 -16778.638 Loop time of 3060.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 850.242 hours/ns, 0.327 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2012 | 2012 | 2012 | 0.0 | 65.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.5406 | 0.5406 | 0.5406 | 0.0 | 0.02 Output | 0.00018096 | 0.00018096 | 0.00018096 | 0.0 | 0.00 Modify | 1048.2 | 1048.2 | 1048.2 | 0.0 | 34.25 Other | | 0.134 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.42028e+06 ave 6.42028e+06 max 6.42028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6420279 Ave neighs/atom = 802.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1598083.5 -69299.46 -1613223.6 -69955.995 634.97585 634.97585 47449.824 47449.824 -16559.228 -16778.638 2000 -1600577 -69407.588 -1614629.5 -70016.961 589.36327 589.36327 47430.533 47430.533 -10058.111 -10191.381 Loop time of 3087.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 857.581 hours/ns, 0.324 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2020.3 | 2020.3 | 2020.3 | 0.0 | 65.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41059 | 0.41059 | 0.41059 | 0.0 | 0.01 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 1066.5 | 1066.5 | 1066.5 | 0.0 | 34.54 Other | | 0.06924 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.497e+06 ave 6.497e+06 max 6.497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6496998 Ave neighs/atom = 812.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1600577 -69407.588 -1614629.5 -70016.961 589.36327 589.36327 47430.533 47430.533 -10058.111 -10191.381 3000 -1604348.2 -69571.12 -1616585.4 -70101.776 513.23099 513.23099 47446.313 47446.313 -17363.111 -17593.173 Loop time of 3087.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 857.773 hours/ns, 0.324 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2022.3 | 2022.3 | 2022.3 | 0.0 | 65.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54237 | 0.54237 | 0.54237 | 0.0 | 0.02 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 1065.1 | 1065.1 | 1065.1 | 0.0 | 34.49 Other | | 0.1029 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49666e+06 ave 6.49666e+06 max 6.49666e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6496655 Ave neighs/atom = 812.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1604348.2 -69571.12 -1616585.4 -70101.776 513.23099 513.23099 47446.313 47446.313 -17363.111 -17593.173 4000 -1606272.6 -69654.573 -1617654.5 -70148.136 477.35608 477.35608 47431.426 47431.426 6990.4746 7083.0984 Loop time of 3101.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.657 hours/ns, 0.322 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2034.7 | 2034.7 | 2034.7 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.52075 | 0.52075 | 0.52075 | 0.0 | 0.02 Output | 0.00010109 | 0.00010109 | 0.00010109 | 0.0 | 0.00 Modify | 1066.6 | 1066.6 | 1066.6 | 0.0 | 34.38 Other | | 0.1084 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49328e+06 ave 6.49328e+06 max 6.49328e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493277 Ave neighs/atom = 811.66 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1606272.6 -69654.573 -1617654.5 -70148.136 477.35608 477.35608 47431.426 47431.426 6990.4746 7083.0984 5000 -1606969.1 -69684.773 -1618002.5 -70163.228 462.74401 462.74401 47433.328 47433.328 -33899.383 -34348.55 Loop time of 3108.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 863.404 hours/ns, 0.322 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2039.1 | 2039.1 | 2039.1 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44828 | 0.44828 | 0.44828 | 0.0 | 0.01 Output | 9.4891e-05 | 9.4891e-05 | 9.4891e-05 | 0.0 | 0.00 Modify | 1068.6 | 1068.6 | 1068.6 | 0.0 | 34.38 Other | | 0.07202 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49418e+06 ave 6.49418e+06 max 6.49418e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494178 Ave neighs/atom = 811.772 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 467.548220792746, Press = 426.716389674818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1606969.1 -69684.773 -1618002.5 -70163.228 462.74401 462.74401 47433.328 47433.328 -33899.383 -34348.55 6000 -1607729.5 -69717.749 -1618382.2 -70179.693 446.77505 446.77505 47443.19 47443.19 -10702.482 -10844.29 Loop time of 3062.69 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 850.747 hours/ns, 0.327 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2012.2 | 2012.2 | 2012.2 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57864 | 0.57864 | 0.57864 | 0.0 | 0.02 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 1049.8 | 1049.8 | 1049.8 | 0.0 | 34.28 Other | | 0.1067 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49399e+06 ave 6.49399e+06 max 6.49399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493991 Ave neighs/atom = 811.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 458.790313893638, Press = -13.506764588918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1607729.5 -69717.749 -1618382.2 -70179.693 446.77505 446.77505 47443.19 47443.19 -10702.482 -10844.29 7000 -1608182 -69737.37 -1618658.7 -70191.684 439.39529 439.39529 47432.642 47432.642 6473.7369 6559.514 Loop time of 3102.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 861.717 hours/ns, 0.322 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2035.3 | 2035.3 | 2035.3 | 0.0 | 65.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47744 | 0.47744 | 0.47744 | 0.0 | 0.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 1066.3 | 1066.3 | 1066.3 | 0.0 | 34.37 Other | | 0.1062 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49157e+06 ave 6.49157e+06 max 6.49157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491567 Ave neighs/atom = 811.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 451.964265633888, Press = 197.144678799211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1608182 -69737.37 -1618658.7 -70191.684 439.39529 439.39529 47432.642 47432.642 6473.7369 6559.514 8000 -1608696.2 -69759.671 -1618851.9 -70200.062 425.92946 425.92946 47439.253 47439.253 -53772.07 -54484.55 Loop time of 3112.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 864.499 hours/ns, 0.321 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2051.3 | 2051.3 | 2051.3 | 0.0 | 65.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48573 | 0.48573 | 0.48573 | 0.0 | 0.02 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 1060.3 | 1060.3 | 1060.3 | 0.0 | 34.07 Other | | 0.08992 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49292e+06 ave 6.49292e+06 max 6.49292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492919 Ave neighs/atom = 811.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 446.219870668479, Press = 413.247649085632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1608696.2 -69759.671 -1618851.9 -70200.062 425.92946 425.92946 47439.253 47439.253 -53772.07 -54484.55 9000 -1609014.6 -69773.478 -1619263.2 -70217.897 429.8256 429.8256 47433.841 47433.841 1040.1512 1053.9332 Loop time of 12351 on 1 procs for 1000 steps with 8000 atoms Performance: 0.007 ns/day, 3430.841 hours/ns, 0.081 timesteps/s 17.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10514 | 10514 | 10514 | 0.0 | 85.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.6226 | 2.6226 | 2.6226 | 0.0 | 0.02 Output | 0.006238 | 0.006238 | 0.006238 | 0.0 | 0.00 Modify | 1830.4 | 1830.4 | 1830.4 | 0.0 | 14.82 Other | | 3.696 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4926e+06 ave 6.4926e+06 max 6.4926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492597 Ave neighs/atom = 811.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 441.369319314911, Press = 283.444886722061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1609014.6 -69773.478 -1619263.2 -70217.897 429.8256 429.8256 47433.841 47433.841 1040.1512 1053.9332 10000 -1609819.1 -69808.365 -1619629 -70233.758 411.42499 411.42499 47426.817 47426.817 25659.512 25999.501 Loop time of 3072.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 853.493 hours/ns, 0.325 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2130.3 | 2130.3 | 2130.3 | 0.0 | 69.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42843 | 0.42843 | 0.42843 | 0.0 | 0.01 Output | 0.0096579 | 0.0096579 | 0.0096579 | 0.0 | 0.00 Modify | 941.5 | 941.5 | 941.5 | 0.0 | 30.64 Other | | 0.3484 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4927e+06 ave 6.4927e+06 max 6.4927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492698 Ave neighs/atom = 811.587 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 437.589695089392, Press = 376.031809329896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1609819.1 -69808.365 -1619629 -70233.758 411.42499 411.42499 47426.817 47426.817 25659.512 25999.501 11000 -1609937.6 -69813.503 -1619708.8 -70237.219 409.80235 409.80235 47448.861 47448.861 -8823.506 -8940.4174 Loop time of 3034.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 842.926 hours/ns, 0.330 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2092.9 | 2092.9 | 2092.9 | 0.0 | 68.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38195 | 0.38195 | 0.38195 | 0.0 | 0.01 Output | 0.0055921 | 0.0055921 | 0.0055921 | 0.0 | 0.00 Modify | 940.9 | 940.9 | 940.9 | 0.0 | 31.01 Other | | 0.3315 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49359e+06 ave 6.49359e+06 max 6.49359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493594 Ave neighs/atom = 811.699 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 433.678063791315, Press = 322.772257988711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1609937.6 -69813.503 -1619708.8 -70237.219 409.80235 409.80235 47448.861 47448.861 -8823.506 -8940.4174 12000 -1609703.1 -69803.334 -1619550.3 -70230.345 412.98993 412.98993 47428.847 47428.847 10079.618 10213.173 Loop time of 3029.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 841.445 hours/ns, 0.330 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2097.5 | 2097.5 | 2097.5 | 0.0 | 69.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44574 | 0.44574 | 0.44574 | 0.0 | 0.01 Output | 0.0075538 | 0.0075538 | 0.0075538 | 0.0 | 0.00 Modify | 931 | 931 | 931 | 0.0 | 30.73 Other | | 0.2776 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49062e+06 ave 6.49062e+06 max 6.49062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490623 Ave neighs/atom = 811.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 431.06328460406, Press = 449.202114263231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1609703.1 -69803.334 -1619550.3 -70230.345 412.98993 412.98993 47428.847 47428.847 10079.618 10213.173 13000 -1610091.9 -69820.193 -1619891 -70245.123 410.97597 410.97597 47419.046 47419.046 36492.933 36976.464 Loop time of 3021.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 839.179 hours/ns, 0.331 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2085.7 | 2085.7 | 2085.7 | 0.0 | 69.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40106 | 0.40106 | 0.40106 | 0.0 | 0.01 Output | 0.0047789 | 0.0047789 | 0.0047789 | 0.0 | 0.00 Modify | 934.63 | 934.63 | 934.63 | 0.0 | 30.94 Other | | 0.2656 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49255e+06 ave 6.49255e+06 max 6.49255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492549 Ave neighs/atom = 811.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 428.994088769326, Press = 375.566472909835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1610091.9 -69820.193 -1619891 -70245.123 410.97597 410.97597 47419.046 47419.046 36492.933 36976.464 14000 -1609643.6 -69800.751 -1619526.3 -70229.306 414.48283 414.48283 47417.59 47417.59 6137.9283 6219.2558 Loop time of 3045.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 846.084 hours/ns, 0.328 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2098.5 | 2098.5 | 2098.5 | 0.0 | 68.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42952 | 0.42952 | 0.42952 | 0.0 | 0.01 Output | 0.0046921 | 0.0046921 | 0.0046921 | 0.0 | 0.00 Modify | 946.76 | 946.76 | 946.76 | 0.0 | 31.08 Other | | 0.2314 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4938e+06 ave 6.4938e+06 max 6.4938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493800 Ave neighs/atom = 811.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 426.614690918831, Press = 180.056202492822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1609643.6 -69800.751 -1619526.3 -70229.306 414.48283 414.48283 47417.59 47417.59 6137.9283 6219.2558 15000 -1609638.5 -69800.533 -1619485 -70227.514 412.96031 412.96031 47432.155 47432.155 2799.0726 2836.1603 Loop time of 2998.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 833.028 hours/ns, 0.333 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2059.2 | 2059.2 | 2059.2 | 0.0 | 68.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46943 | 0.46943 | 0.46943 | 0.0 | 0.02 Output | 0.002027 | 0.002027 | 0.002027 | 0.0 | 0.00 Modify | 939.07 | 939.07 | 939.07 | 0.0 | 31.31 Other | | 0.1636 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49373e+06 ave 6.49373e+06 max 6.49373e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493726 Ave neighs/atom = 811.716 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 425.175312446703, Press = 132.258741088932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1609638.5 -69800.533 -1619485 -70227.514 412.96031 412.96031 47432.155 47432.155 2799.0726 2836.1603 16000 -1610349.2 -69831.352 -1619918.7 -70246.321 401.34293 401.34293 47436.812 47436.812 -3831.7453 -3882.5159 Loop time of 2997.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 832.548 hours/ns, 0.334 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2059.2 | 2059.2 | 2059.2 | 0.0 | 68.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36241 | 0.36241 | 0.36241 | 0.0 | 0.01 Output | 0.008848 | 0.008848 | 0.008848 | 0.0 | 0.00 Modify | 937.36 | 937.36 | 937.36 | 0.0 | 31.27 Other | | 0.2378 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4918e+06 ave 6.4918e+06 max 6.4918e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491799 Ave neighs/atom = 811.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 423.691737167095, Press = 80.3604922038688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1610349.2 -69831.352 -1619918.7 -70246.321 401.34293 401.34293 47436.812 47436.812 -3831.7453 -3882.5159 17000 -1610282.6 -69828.462 -1619863.8 -70243.942 401.8369 401.8369 47417.449 47417.449 34959.399 35422.611 Loop time of 2974.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 826.213 hours/ns, 0.336 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2040.3 | 2040.3 | 2040.3 | 0.0 | 68.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4058 | 0.4058 | 0.4058 | 0.0 | 0.01 Output | 0.01132 | 0.01132 | 0.01132 | 0.0 | 0.00 Modify | 933.46 | 933.46 | 933.46 | 0.0 | 31.38 Other | | 0.1786 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49171e+06 ave 6.49171e+06 max 6.49171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491710 Ave neighs/atom = 811.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 422.079173262663, Press = 109.413668508366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1610282.6 -69828.462 -1619863.8 -70243.942 401.8369 401.8369 47417.449 47417.449 34959.399 35422.611 18000 -1610254.2 -69827.232 -1620060.1 -70252.456 411.26091 411.26091 47424.782 47424.782 4612.369 4673.4828 Loop time of 2971.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 825.355 hours/ns, 0.337 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2032.8 | 2032.8 | 2032.8 | 0.0 | 68.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43454 | 0.43454 | 0.43454 | 0.0 | 0.01 Output | 0.001821 | 0.001821 | 0.001821 | 0.0 | 0.00 Modify | 937.71 | 937.71 | 937.71 | 0.0 | 31.56 Other | | 0.282 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49368e+06 ave 6.49368e+06 max 6.49368e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493677 Ave neighs/atom = 811.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 420.597201161336, Press = 65.9017692958482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1610254.2 -69827.232 -1620060.1 -70252.456 411.26091 411.26091 47424.782 47424.782 4612.369 4673.4828 19000 -1610327.7 -69830.419 -1619957.3 -70247.998 403.86683 403.86683 47425.622 47425.622 7394.5001 7492.4772 Loop time of 2979.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 827.562 hours/ns, 0.336 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2044 | 2044 | 2044 | 0.0 | 68.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43293 | 0.43293 | 0.43293 | 0.0 | 0.01 Output | 0.0014739 | 0.0014739 | 0.0014739 | 0.0 | 0.00 Modify | 934.6 | 934.6 | 934.6 | 0.0 | 31.37 Other | | 0.1481 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49378e+06 ave 6.49378e+06 max 6.49378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493780 Ave neighs/atom = 811.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 419.391358398904, Press = 55.8180174973987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1610327.7 -69830.419 -1619957.3 -70247.998 403.86683 403.86683 47425.622 47425.622 7394.5001 7492.4772 20000 -1610605.2 -69842.449 -1619990 -70249.415 393.60237 393.60237 47442.524 47442.524 -32489.881 -32920.372 Loop time of 3016.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 837.822 hours/ns, 0.332 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2075.8 | 2075.8 | 2075.8 | 0.0 | 68.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41896 | 0.41896 | 0.41896 | 0.0 | 0.01 Output | 0.0050371 | 0.0050371 | 0.0050371 | 0.0 | 0.00 Modify | 939.67 | 939.67 | 939.67 | 0.0 | 31.15 Other | | 0.227 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49349e+06 ave 6.49349e+06 max 6.49349e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493490 Ave neighs/atom = 811.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 418.09245856812, Press = 77.7986982473221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1610605.2 -69842.449 -1619990 -70249.415 393.60237 393.60237 47442.524 47442.524 -32489.881 -32920.372 21000 -1611083.2 -69863.181 -1620365.1 -70265.68 389.28179 389.28179 47432.743 47432.743 -5258.4768 -5328.1516 Loop time of 2998.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 832.823 hours/ns, 0.334 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2060.7 | 2060.7 | 2060.7 | 0.0 | 68.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36269 | 0.36269 | 0.36269 | 0.0 | 0.01 Output | 0.004832 | 0.004832 | 0.004832 | 0.0 | 0.00 Modify | 936.92 | 936.92 | 936.92 | 0.0 | 31.25 Other | | 0.1958 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490940 Ave neighs/atom = 811.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 416.668311443447, Press = 100.337220932828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1611083.2 -69863.181 -1620365.1 -70265.68 389.28179 389.28179 47432.743 47432.743 -5258.4768 -5328.1516 22000 -1610780.7 -69850.061 -1620204.8 -70258.731 395.25053 395.25053 47425.552 47425.552 16336.745 16553.207 Loop time of 2975.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 826.665 hours/ns, 0.336 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2049.2 | 2049.2 | 2049.2 | 0.0 | 68.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37059 | 0.37059 | 0.37059 | 0.0 | 0.01 Output | 0.0016551 | 0.0016551 | 0.0016551 | 0.0 | 0.00 Modify | 926.05 | 926.05 | 926.05 | 0.0 | 31.12 Other | | 0.3618 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49225e+06 ave 6.49225e+06 max 6.49225e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492246 Ave neighs/atom = 811.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 415.125542386156, Press = 138.737202056737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1610780.7 -69850.061 -1620204.8 -70258.731 395.25053 395.25053 47425.552 47425.552 16336.745 16553.207 23000 -1610309.8 -69829.641 -1619804.1 -70241.353 398.19269 398.19269 47436.35 47436.35 -47736.924 -48369.439 Loop time of 3001.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 833.625 hours/ns, 0.333 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2064.6 | 2064.6 | 2064.6 | 0.0 | 68.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41621 | 0.41621 | 0.41621 | 0.0 | 0.01 Output | 0.012576 | 0.012576 | 0.012576 | 0.0 | 0.00 Modify | 935.61 | 935.61 | 935.61 | 0.0 | 31.18 Other | | 0.3703 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4927e+06 ave 6.4927e+06 max 6.4927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492702 Ave neighs/atom = 811.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 414.217312828812, Press = 163.230637705409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1610309.8 -69829.641 -1619804.1 -70241.353 398.19269 398.19269 47436.35 47436.35 -47736.924 -48369.439 24000 -1610798.3 -69850.823 -1620280.6 -70262.016 397.69088 397.69088 47434.177 47434.177 -6938.5565 -7030.4923 Loop time of 2988.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 830.252 hours/ns, 0.335 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2049.1 | 2049.1 | 2049.1 | 0.0 | 68.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41759 | 0.41759 | 0.41759 | 0.0 | 0.01 Output | 0.004107 | 0.004107 | 0.004107 | 0.0 | 0.00 Modify | 939.15 | 939.15 | 939.15 | 0.0 | 31.42 Other | | 0.1988 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49125e+06 ave 6.49125e+06 max 6.49125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491249 Ave neighs/atom = 811.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 413.500652510795, Press = 149.824569601707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1610798.3 -69850.823 -1620280.6 -70262.016 397.69088 397.69088 47434.177 47434.177 -6938.5565 -7030.4923 25000 -1610656.9 -69844.695 -1620284.6 -70262.189 403.78447 403.78447 47440.071 47440.071 -14271.014 -14460.105 Loop time of 2957.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 821.434 hours/ns, 0.338 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2008.5 | 2008.5 | 2008.5 | 0.0 | 67.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47636 | 0.47636 | 0.47636 | 0.0 | 0.02 Output | 0.002703 | 0.002703 | 0.002703 | 0.0 | 0.00 Modify | 948.06 | 948.06 | 948.06 | 0.0 | 32.06 Other | | 0.1253 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49152e+06 ave 6.49152e+06 max 6.49152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491516 Ave neighs/atom = 811.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 412.39482503416, Press = 188.25479693715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1610656.9 -69844.695 -1620284.6 -70262.189 403.78447 403.78447 47440.071 47440.071 -14271.014 -14460.105 26000 -1610657.6 -69844.725 -1620187.9 -70257.996 399.70031 399.70031 47426.42 47426.42 -25734.147 -26075.124 Loop time of 2973.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 826.009 hours/ns, 0.336 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2035.3 | 2035.3 | 2035.3 | 0.0 | 68.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39158 | 0.39158 | 0.39158 | 0.0 | 0.01 Output | 0.0044849 | 0.0044849 | 0.0044849 | 0.0 | 0.00 Modify | 937.71 | 937.71 | 937.71 | 0.0 | 31.53 Other | | 0.1889 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49151e+06 ave 6.49151e+06 max 6.49151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491514 Ave neighs/atom = 811.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 411.586838221021, Press = 199.259252797214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1610657.6 -69844.725 -1620187.9 -70257.996 399.70031 399.70031 47426.42 47426.42 -25734.147 -26075.124 27000 -1610940.4 -69856.988 -1620168.2 -70257.14 387.01237 387.01237 47426.801 47426.801 28413.469 28789.947 Loop time of 2977.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 827.100 hours/ns, 0.336 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2034.1 | 2034.1 | 2034.1 | 0.0 | 68.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42803 | 0.42803 | 0.42803 | 0.0 | 0.01 Output | 0.021292 | 0.021292 | 0.021292 | 0.0 | 0.00 Modify | 942.85 | 942.85 | 942.85 | 0.0 | 31.67 Other | | 0.1331 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49179e+06 ave 6.49179e+06 max 6.49179e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491791 Ave neighs/atom = 811.474 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 410.768013412846, Press = 202.8798751103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1610940.4 -69856.988 -1620168.2 -70257.14 387.01237 387.01237 47426.801 47426.801 28413.469 28789.947 28000 -1610973 -69858.4 -1620275.5 -70261.797 390.15134 390.15134 47416.749 47416.749 24347.25 24669.851 Loop time of 2966.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 823.897 hours/ns, 0.337 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2022.6 | 2022.6 | 2022.6 | 0.0 | 68.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40456 | 0.40456 | 0.40456 | 0.0 | 0.01 Output | 0.014315 | 0.014315 | 0.014315 | 0.0 | 0.00 Modify | 942.84 | 942.84 | 942.84 | 0.0 | 31.79 Other | | 0.1893 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49278e+06 ave 6.49278e+06 max 6.49278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492780 Ave neighs/atom = 811.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 409.78944895118, Press = 231.995117872332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1610973 -69858.4 -1620275.5 -70261.797 390.15134 390.15134 47416.749 47416.749 24347.25 24669.851 29000 -1611338.3 -69874.243 -1620610.6 -70276.327 388.88106 388.88106 47431.099 47431.099 -13258.963 -13434.644 Loop time of 2998.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 832.917 hours/ns, 0.333 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2052.5 | 2052.5 | 2052.5 | 0.0 | 68.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40504 | 0.40504 | 0.40504 | 0.0 | 0.01 Output | 0.001797 | 0.001797 | 0.001797 | 0.0 | 0.00 Modify | 945.39 | 945.39 | 945.39 | 0.0 | 31.53 Other | | 0.2043 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49407e+06 ave 6.49407e+06 max 6.49407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494072 Ave neighs/atom = 811.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.968659573062, Press = 249.373560202964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1611338.3 -69874.243 -1620610.6 -70276.327 388.88106 388.88106 47431.099 47431.099 -13258.963 -13434.644 30000 -1610794.4 -69850.654 -1620129.3 -70255.454 391.50812 391.50812 47422.438 47422.438 27393.613 27756.579 Loop time of 2955.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 820.839 hours/ns, 0.338 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2020.9 | 2020.9 | 2020.9 | 0.0 | 68.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45523 | 0.45523 | 0.45523 | 0.0 | 0.02 Output | 0.003407 | 0.003407 | 0.003407 | 0.0 | 0.00 Modify | 933.5 | 933.5 | 933.5 | 0.0 | 31.59 Other | | 0.1686 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49139e+06 ave 6.49139e+06 max 6.49139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491393 Ave neighs/atom = 811.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.130854755952, Press = 249.777527635643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1610794.4 -69850.654 -1620129.3 -70255.454 391.50812 391.50812 47422.438 47422.438 27393.613 27756.579 31000 -1610891.2 -69854.852 -1620212.1 -70259.046 390.92179 390.92179 47421.018 47421.018 27996.873 28367.831 Loop time of 2987.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 829.859 hours/ns, 0.335 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2047.7 | 2047.7 | 2047.7 | 0.0 | 68.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37341 | 0.37341 | 0.37341 | 0.0 | 0.01 Output | 0.0041242 | 0.0041242 | 0.0041242 | 0.0 | 0.00 Modify | 939.22 | 939.22 | 939.22 | 0.0 | 31.44 Other | | 0.1837 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49295e+06 ave 6.49295e+06 max 6.49295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492948 Ave neighs/atom = 811.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 407.511585554489, Press = 231.728579259653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1610891.2 -69854.852 -1620212.1 -70259.046 390.92179 390.92179 47421.018 47421.018 27996.873 28367.831 32000 -1611342.2 -69874.409 -1620540.7 -70273.295 385.7877 385.7877 47421.102 47421.102 30193.174 30593.233 Loop time of 2986.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 829.693 hours/ns, 0.335 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2038.8 | 2038.8 | 2038.8 | 0.0 | 68.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42326 | 0.42326 | 0.42326 | 0.0 | 0.01 Output | 0.0053411 | 0.0053411 | 0.0053411 | 0.0 | 0.00 Modify | 947.47 | 947.47 | 947.47 | 0.0 | 31.72 Other | | 0.187 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49286e+06 ave 6.49286e+06 max 6.49286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492859 Ave neighs/atom = 811.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 406.806217198184, Press = 207.01593703272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1611342.2 -69874.409 -1620540.7 -70273.295 385.7877 385.7877 47421.102 47421.102 30193.174 30593.233 33000 -1611355.6 -69874.991 -1620451.4 -70269.422 381.47865 381.47865 47435.246 47435.246 -42908.245 -43476.779 Loop time of 2987.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 829.803 hours/ns, 0.335 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2048.9 | 2048.9 | 2048.9 | 0.0 | 68.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41544 | 0.41544 | 0.41544 | 0.0 | 0.01 Output | 0.012931 | 0.012931 | 0.012931 | 0.0 | 0.00 Modify | 937.79 | 937.79 | 937.79 | 0.0 | 31.39 Other | | 0.1873 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49275e+06 ave 6.49275e+06 max 6.49275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492750 Ave neighs/atom = 811.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 405.994351380313, Press = 197.236088613184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1611355.6 -69874.991 -1620451.4 -70269.422 381.47865 381.47865 47435.246 47435.246 -42908.245 -43476.779 34000 -1611114.8 -69864.551 -1620262.8 -70261.245 383.66757 383.66757 47419.465 47419.465 4557.1462 4617.5284 Loop time of 2942.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 817.425 hours/ns, 0.340 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2004.2 | 2004.2 | 2004.2 | 0.0 | 68.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41391 | 0.41391 | 0.41391 | 0.0 | 0.01 Output | 0.0023601 | 0.0023601 | 0.0023601 | 0.0 | 0.00 Modify | 937.9 | 937.9 | 937.9 | 0.0 | 31.87 Other | | 0.2334 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49159e+06 ave 6.49159e+06 max 6.49159e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491586 Ave neighs/atom = 811.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 405.198148098709, Press = 237.408329858731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1611114.8 -69864.551 -1620262.8 -70261.245 383.66757 383.66757 47419.465 47419.465 4557.1462 4617.5284 35000 -1610990.9 -69859.176 -1620094.3 -70253.938 381.79912 381.79912 47438.383 47438.383 -27694.781 -28061.737 Loop time of 2954.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 820.755 hours/ns, 0.338 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2015.9 | 2015.9 | 2015.9 | 0.0 | 68.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4929 | 0.4929 | 0.4929 | 0.0 | 0.02 Output | 0.0043969 | 0.0043969 | 0.0043969 | 0.0 | 0.00 Modify | 938.2 | 938.2 | 938.2 | 0.0 | 31.75 Other | | 0.1526 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49336e+06 ave 6.49336e+06 max 6.49336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493361 Ave neighs/atom = 811.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 404.542774821328, Press = 214.155643315446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1610990.9 -69859.176 -1620094.3 -70253.938 381.79912 381.79912 47438.383 47438.383 -27694.781 -28061.737 36000 -1611436.6 -69878.504 -1620434.5 -70268.692 377.37579 377.37579 47408.314 47408.314 28056.467 28428.215 Loop time of 2949.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 819.406 hours/ns, 0.339 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2002.7 | 2002.7 | 2002.7 | 0.0 | 67.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4651 | 0.4651 | 0.4651 | 0.0 | 0.02 Output | 0.0051711 | 0.0051711 | 0.0051711 | 0.0 | 0.00 Modify | 946.37 | 946.37 | 946.37 | 0.0 | 32.08 Other | | 0.3102 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49155e+06 ave 6.49155e+06 max 6.49155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491552 Ave neighs/atom = 811.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 403.809113474388, Press = 219.069735877033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1611436.6 -69878.504 -1620434.5 -70268.692 377.37579 377.37579 47408.314 47408.314 28056.467 28428.215 37000 -1611381.3 -69876.108 -1620398.4 -70267.125 378.17789 378.17789 47429.94 47429.94 700.47262 709.75389 Loop time of 2968.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 824.447 hours/ns, 0.337 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2028.6 | 2028.6 | 2028.6 | 0.0 | 68.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41005 | 0.41005 | 0.41005 | 0.0 | 0.01 Output | 0.005203 | 0.005203 | 0.005203 | 0.0 | 0.00 Modify | 938.72 | 938.72 | 938.72 | 0.0 | 31.63 Other | | 0.2889 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49462e+06 ave 6.49462e+06 max 6.49462e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494618 Ave neighs/atom = 811.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 403.205812937695, Press = 189.645311596836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1611381.3 -69876.108 -1620398.4 -70267.125 378.17789 378.17789 47429.94 47429.94 700.47262 709.75389 38000 -1611753.5 -69892.247 -1620686.2 -70279.603 374.63605 374.63605 47427.958 47427.958 -5239.2051 -5308.6246 Loop time of 2926.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 812.861 hours/ns, 0.342 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1997.3 | 1997.3 | 1997.3 | 0.0 | 68.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42926 | 0.42926 | 0.42926 | 0.0 | 0.01 Output | 0.0057251 | 0.0057251 | 0.0057251 | 0.0 | 0.00 Modify | 928.39 | 928.39 | 928.39 | 0.0 | 31.73 Other | | 0.2044 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49162e+06 ave 6.49162e+06 max 6.49162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491625 Ave neighs/atom = 811.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 402.554976440228, Press = 216.737830614412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1611753.5 -69892.247 -1620686.2 -70279.603 374.63605 374.63605 47427.958 47427.958 -5239.2051 -5308.6246 39000 -1611073.6 -69862.762 -1620361.3 -70265.516 389.52903 389.52903 47417.93 47417.93 6889.3083 6980.5916 Loop time of 3047.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 846.419 hours/ns, 0.328 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2068.7 | 2068.7 | 2068.7 | 0.0 | 67.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46087 | 0.46087 | 0.46087 | 0.0 | 0.02 Output | 0.0099289 | 0.0099289 | 0.0099289 | 0.0 | 0.00 Modify | 977.71 | 977.71 | 977.71 | 0.0 | 32.09 Other | | 0.1946 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49257e+06 ave 6.49257e+06 max 6.49257e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492574 Ave neighs/atom = 811.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 401.980196035219, Press = 204.793495661015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1611073.6 -69862.762 -1620361.3 -70265.516 389.52903 389.52903 47417.93 47417.93 6889.3083 6980.5916 40000 -1611643 -69887.454 -1620720.5 -70281.093 380.71297 380.71297 47423.926 47423.926 15002.171 15200.95 Loop time of 3009.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 835.845 hours/ns, 0.332 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2039.6 | 2039.6 | 2039.6 | 0.0 | 67.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36003 | 0.36003 | 0.36003 | 0.0 | 0.01 Output | 0.002739 | 0.002739 | 0.002739 | 0.0 | 0.00 Modify | 968.92 | 968.92 | 968.92 | 0.0 | 32.20 Other | | 0.1301 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49325e+06 ave 6.49325e+06 max 6.49325e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493249 Ave neighs/atom = 811.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 401.467549759576, Press = 207.81543160831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1611643 -69887.454 -1620720.5 -70281.093 380.71297 380.71297 47423.926 47423.926 15002.171 15200.95 41000 -1611292.2 -69872.242 -1620442.1 -70269.021 383.74972 383.74972 47438.569 47438.569 -35283.255 -35750.758 Loop time of 2989.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 830.525 hours/ns, 0.334 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2018.3 | 2018.3 | 2018.3 | 0.0 | 67.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36109 | 0.36109 | 0.36109 | 0.0 | 0.01 Output | 0.006948 | 0.006948 | 0.006948 | 0.0 | 0.00 Modify | 971.08 | 971.08 | 971.08 | 0.0 | 32.48 Other | | 0.148 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49295e+06 ave 6.49295e+06 max 6.49295e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492950 Ave neighs/atom = 811.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 400.983406646926, Press = 168.107139347404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1611292.2 -69872.242 -1620442.1 -70269.021 383.74972 383.74972 47438.569 47438.569 -35283.255 -35750.758 42000 -1611458.7 -69879.464 -1620550.5 -70273.719 381.30929 381.30929 47429.497 47429.497 8848.1846 8965.4231 Loop time of 3009.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 835.867 hours/ns, 0.332 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2050.2 | 2050.2 | 2050.2 | 0.0 | 68.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40567 | 0.40567 | 0.40567 | 0.0 | 0.01 Output | 0.0062969 | 0.0062969 | 0.0062969 | 0.0 | 0.00 Modify | 958.29 | 958.29 | 958.29 | 0.0 | 31.85 Other | | 0.2007 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49043e+06 ave 6.49043e+06 max 6.49043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490433 Ave neighs/atom = 811.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 400.46392046519, Press = 173.810131281064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1611458.7 -69879.464 -1620550.5 -70273.719 381.30929 381.30929 47429.497 47429.497 8848.1846 8965.4231 43000 -1611404.3 -69877.104 -1620630.7 -70277.198 386.95648 386.95648 47428.159 47428.159 3116.5869 3157.8817 Loop time of 2997.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 832.548 hours/ns, 0.334 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2028.5 | 2028.5 | 2028.5 | 0.0 | 67.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45248 | 0.45248 | 0.45248 | 0.0 | 0.02 Output | 0.0058908 | 0.0058908 | 0.0058908 | 0.0 | 0.00 Modify | 967.98 | 967.98 | 967.98 | 0.0 | 32.30 Other | | 0.1895 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49213e+06 ave 6.49213e+06 max 6.49213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492126 Ave neighs/atom = 811.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 400.004071783103, Press = 123.88925305112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1611404.3 -69877.104 -1620630.7 -70277.198 386.95648 386.95648 47428.159 47428.159 3116.5869 3157.8817 44000 -1611472.1 -69880.044 -1620511.6 -70272.035 379.11887 379.11887 47431.703 47431.703 -16483.586 -16701.993 Loop time of 2967.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 824.318 hours/ns, 0.337 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2005.4 | 2005.4 | 2005.4 | 0.0 | 67.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39733 | 0.39733 | 0.39733 | 0.0 | 0.01 Output | 0.0042491 | 0.0042491 | 0.0042491 | 0.0 | 0.00 Modify | 961.66 | 961.66 | 961.66 | 0.0 | 32.41 Other | | 0.1246 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49152e+06 ave 6.49152e+06 max 6.49152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491524 Ave neighs/atom = 811.441 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 399.450709415987, Press = 146.416737133459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1611472.1 -69880.044 -1620511.6 -70272.035 379.11887 379.11887 47431.703 47431.703 -16483.586 -16701.993 45000 -1611712.8 -69890.483 -1620709.3 -70280.605 377.31159 377.31159 47426.746 47426.746 -1146.4721 -1161.6628 Loop time of 2986.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 829.665 hours/ns, 0.335 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2024.4 | 2024.4 | 2024.4 | 0.0 | 67.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45443 | 0.45443 | 0.45443 | 0.0 | 0.02 Output | 0.0019159 | 0.0019159 | 0.0019159 | 0.0 | 0.00 Modify | 961.76 | 961.76 | 961.76 | 0.0 | 32.20 Other | | 0.1582 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49178e+06 ave 6.49178e+06 max 6.49178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491781 Ave neighs/atom = 811.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 398.973760159872, Press = 155.786710400833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1611712.8 -69890.483 -1620709.3 -70280.605 377.31159 377.31159 47426.746 47426.746 -1146.4721 -1161.6628 46000 -1611554.8 -69883.631 -1620676.9 -70279.201 382.58059 382.58059 47435.209 47435.209 3820.1287 3870.7454 Loop time of 2980.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 827.964 hours/ns, 0.335 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2016.5 | 2016.5 | 2016.5 | 0.0 | 67.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42791 | 0.42791 | 0.42791 | 0.0 | 0.01 Output | 0.0076029 | 0.0076029 | 0.0076029 | 0.0 | 0.00 Modify | 963.51 | 963.51 | 963.51 | 0.0 | 32.33 Other | | 0.1777 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49216e+06 ave 6.49216e+06 max 6.49216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492158 Ave neighs/atom = 811.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 398.46252838707, Press = 130.116745078787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1611554.8 -69883.631 -1620676.9 -70279.201 382.58059 382.58059 47435.209 47435.209 3820.1287 3870.7454 47000 -1611249.4 -69870.387 -1620341.2 -70264.645 381.31149 381.31149 47441.532 47441.532 -20589.449 -20862.26 Loop time of 3014.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 837.277 hours/ns, 0.332 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2039 | 2039 | 2039 | 0.0 | 67.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44053 | 0.44053 | 0.44053 | 0.0 | 0.01 Output | 0.003999 | 0.003999 | 0.003999 | 0.0 | 0.00 Modify | 974.51 | 974.51 | 974.51 | 0.0 | 32.33 Other | | 0.2231 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49103e+06 ave 6.49103e+06 max 6.49103e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491033 Ave neighs/atom = 811.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 398.045061528964, Press = 140.622872647039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1611249.4 -69870.387 -1620341.2 -70264.645 381.31149 381.31149 47441.532 47441.532 -20589.449 -20862.26 48000 -1611830.9 -69895.603 -1620829.2 -70285.805 377.38838 377.38838 47427.734 47427.734 17065.069 17291.181 Loop time of 2986.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 829.669 hours/ns, 0.335 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2029.6 | 2029.6 | 2029.6 | 0.0 | 67.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42807 | 0.42807 | 0.42807 | 0.0 | 0.01 Output | 0.0082049 | 0.0082049 | 0.0082049 | 0.0 | 0.00 Modify | 956.66 | 956.66 | 956.66 | 0.0 | 32.03 Other | | 0.153 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49051e+06 ave 6.49051e+06 max 6.49051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490508 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 397.54472293167, Press = 126.048815025645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1611830.9 -69895.603 -1620829.2 -70285.805 377.38838 377.38838 47427.734 47427.734 17065.069 17291.181 49000 -1612134.2 -69908.756 -1620995.9 -70293.033 371.65843 371.65843 47447.111 47447.111 -40089.882 -40621.073 Loop time of 3006.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 835.141 hours/ns, 0.333 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2048.2 | 2048.2 | 2048.2 | 0.0 | 68.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43916 | 0.43916 | 0.43916 | 0.0 | 0.01 Output | 0.0071521 | 0.0071521 | 0.0071521 | 0.0 | 0.00 Modify | 957.69 | 957.69 | 957.69 | 0.0 | 31.85 Other | | 0.2078 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49219e+06 ave 6.49219e+06 max 6.49219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492187 Ave neighs/atom = 811.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 397.14334578982, Press = 121.44175666798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1612134.2 -69908.756 -1620995.9 -70293.033 371.65843 371.65843 47447.111 47447.111 -40089.882 -40621.073 50000 -1611420.6 -69877.81 -1620586.9 -70275.3 384.43788 384.43788 47428.419 47428.419 20234.746 20502.856 Loop time of 2990.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 830.767 hours/ns, 0.334 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2032.8 | 2032.8 | 2032.8 | 0.0 | 67.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44931 | 0.44931 | 0.44931 | 0.0 | 0.02 Output | 0.012156 | 0.012156 | 0.012156 | 0.0 | 0.00 Modify | 957.25 | 957.25 | 957.25 | 0.0 | 32.01 Other | | 0.2491 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48997e+06 ave 6.48997e+06 max 6.48997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489972 Ave neighs/atom = 811.246 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 396.692239760783, Press = 116.926429213542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1611420.6 -69877.81 -1620586.9 -70275.3 384.43788 384.43788 47428.419 47428.419 20234.746 20502.856 51000 -1611682.1 -69889.149 -1620741.8 -70282.018 379.96765 379.96765 47427.871 47427.871 5627.7854 5702.3536 Loop time of 2992.96 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 831.378 hours/ns, 0.334 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2041.6 | 2041.6 | 2041.6 | 0.0 | 68.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45356 | 0.45356 | 0.45356 | 0.0 | 0.02 Output | 0.0057449 | 0.0057449 | 0.0057449 | 0.0 | 0.00 Modify | 950.73 | 950.73 | 950.73 | 0.0 | 31.77 Other | | 0.151 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4915e+06 ave 6.4915e+06 max 6.4915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491495 Ave neighs/atom = 811.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 396.29683307518, Press = 124.346602087179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1611682.1 -69889.149 -1620741.8 -70282.018 379.96765 379.96765 47427.871 47427.871 5627.7854 5702.3536 52000 -1611815.2 -69894.922 -1620767.6 -70283.135 375.46526 375.46526 47422.561 47422.561 25999.659 26344.154 Loop time of 3025.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 840.295 hours/ns, 0.331 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2060.6 | 2060.6 | 2060.6 | 0.0 | 68.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44512 | 0.44512 | 0.44512 | 0.0 | 0.01 Output | 0.001471 | 0.001471 | 0.001471 | 0.0 | 0.00 Modify | 963.85 | 963.85 | 963.85 | 0.0 | 31.86 Other | | 0.1589 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49224e+06 ave 6.49224e+06 max 6.49224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492245 Ave neighs/atom = 811.531 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 395.888313815647, Press = 125.585800112763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1611815.2 -69894.922 -1620767.6 -70283.135 375.46526 375.46526 47422.561 47422.561 25999.659 26344.154 53000 -1611598.9 -69885.54 -1620631.5 -70277.233 378.83071 378.83071 47438.483 47438.483 -4869.1497 -4933.6659 Loop time of 3018.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 838.389 hours/ns, 0.331 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2057.6 | 2057.6 | 2057.6 | 0.0 | 68.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4921 | 0.4921 | 0.4921 | 0.0 | 0.02 Output | 0.018747 | 0.018747 | 0.018747 | 0.0 | 0.00 Modify | 959.95 | 959.95 | 959.95 | 0.0 | 31.81 Other | | 0.1377 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49281e+06 ave 6.49281e+06 max 6.49281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492811 Ave neighs/atom = 811.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 395.584888962671, Press = 127.596796616449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1611598.9 -69885.54 -1620631.5 -70277.233 378.83071 378.83071 47438.483 47438.483 -4869.1497 -4933.6659 54000 -1611699.9 -69889.921 -1620764.1 -70282.983 380.15527 380.15527 47443.844 47443.844 -16848.968 -17072.216 Loop time of 3020.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 838.979 hours/ns, 0.331 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2055.8 | 2055.8 | 2055.8 | 0.0 | 68.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43406 | 0.43406 | 0.43406 | 0.0 | 0.01 Output | 0.0071192 | 0.0071192 | 0.0071192 | 0.0 | 0.00 Modify | 963.87 | 963.87 | 963.87 | 0.0 | 31.91 Other | | 0.1673 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49068e+06 ave 6.49068e+06 max 6.49068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490683 Ave neighs/atom = 811.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 395.276057273579, Press = 120.18673242148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1611699.9 -69889.921 -1620764.1 -70282.983 380.15527 380.15527 47443.844 47443.844 -16848.968 -17072.216 55000 -1611876.3 -69897.573 -1620795.9 -70284.363 374.08928 374.08928 47428.379 47428.379 13906.202 14090.46 Loop time of 3042.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 845.138 hours/ns, 0.329 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2085.6 | 2085.6 | 2085.6 | 0.0 | 68.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46423 | 0.46423 | 0.46423 | 0.0 | 0.02 Output | 0.004355 | 0.004355 | 0.004355 | 0.0 | 0.00 Modify | 956.15 | 956.15 | 956.15 | 0.0 | 31.43 Other | | 0.292 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48985e+06 ave 6.48985e+06 max 6.48985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489850 Ave neighs/atom = 811.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 394.847769636621, Press = 142.164973318395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1611876.3 -69897.573 -1620795.9 -70284.363 374.08928 374.08928 47428.379 47428.379 13906.202 14090.46 56000 -1611982.6 -69902.183 -1620895.8 -70288.695 373.82082 373.82082 47433.064 47433.064 -23455.502 -23766.288 Loop time of 2819.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 783.256 hours/ns, 0.355 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1931.7 | 1931.7 | 1931.7 | 0.0 | 68.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37682 | 0.37682 | 0.37682 | 0.0 | 0.01 Output | 0.0057971 | 0.0057971 | 0.0057971 | 0.0 | 0.00 Modify | 887.4 | 887.4 | 887.4 | 0.0 | 31.47 Other | | 0.196 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49185e+06 ave 6.49185e+06 max 6.49185e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491854 Ave neighs/atom = 811.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 394.421561492213, Press = 167.353973818812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1611982.6 -69902.183 -1620895.8 -70288.695 373.82082 373.82082 47433.064 47433.064 -23455.502 -23766.288 57000 -1611816 -69894.956 -1620852.4 -70286.814 378.99093 378.99093 47427.41 47427.41 -956.4385 -969.11131 Loop time of 2740.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 761.204 hours/ns, 0.365 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1867.7 | 1867.7 | 1867.7 | 0.0 | 68.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41211 | 0.41211 | 0.41211 | 0.0 | 0.02 Output | 0.00597 | 0.00597 | 0.00597 | 0.0 | 0.00 Modify | 871.98 | 871.98 | 871.98 | 0.0 | 31.82 Other | | 0.2558 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4915e+06 ave 6.4915e+06 max 6.4915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491499 Ave neighs/atom = 811.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 394.040978616582, Press = 159.040113440835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1611816 -69894.956 -1620852.4 -70286.814 378.99093 378.99093 47427.41 47427.41 -956.4385 -969.11131 58000 -1612187.7 -69911.074 -1621069.3 -70296.217 372.49562 372.49562 47436.311 47436.311 -42025.256 -42582.09 Loop time of 2854.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 792.943 hours/ns, 0.350 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1956.6 | 1956.6 | 1956.6 | 0.0 | 68.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44853 | 0.44853 | 0.44853 | 0.0 | 0.02 Output | 0.0081642 | 0.0081642 | 0.0081642 | 0.0 | 0.00 Modify | 897.34 | 897.34 | 897.34 | 0.0 | 31.43 Other | | 0.1896 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49207e+06 ave 6.49207e+06 max 6.49207e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492074 Ave neighs/atom = 811.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 393.687705783197, Press = 190.741642567574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1612187.7 -69911.074 -1621069.3 -70296.217 372.49562 372.49562 47436.311 47436.311 -42025.256 -42582.09 59000 -1611799.3 -69894.233 -1620861.8 -70287.218 380.08024 380.08024 47422.544 47422.544 22227.869 22522.389 Loop time of 3297.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 916.000 hours/ns, 0.303 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2253.2 | 2253.2 | 2253.2 | 0.0 | 68.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54401 | 0.54401 | 0.54401 | 0.0 | 0.02 Output | 0.026278 | 0.026278 | 0.026278 | 0.0 | 0.00 Modify | 1043.6 | 1043.6 | 1043.6 | 0.0 | 31.65 Other | | 0.1565 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49078e+06 ave 6.49078e+06 max 6.49078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490775 Ave neighs/atom = 811.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 393.297251988433, Press = 187.936715541612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1611799.3 -69894.233 -1620861.8 -70287.218 380.08024 380.08024 47422.544 47422.544 22227.869 22522.389 60000 -1611732.8 -69891.35 -1620835.8 -70286.091 381.77863 381.77863 47437.236 47437.236 -37762.555 -38262.909 Loop time of 3165.01 on 1 procs for 1000 steps with 8000 atoms Performance: 0.027 ns/day, 879.168 hours/ns, 0.316 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2160.1 | 2160.1 | 2160.1 | 0.0 | 68.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.56028 | 0.56028 | 0.56028 | 0.0 | 0.02 Output | 0.008261 | 0.008261 | 0.008261 | 0.0 | 0.00 Modify | 1004.1 | 1004.1 | 1004.1 | 0.0 | 31.72 Other | | 0.248 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49255e+06 ave 6.49255e+06 max 6.49255e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492552 Ave neighs/atom = 811.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 392.953289377618, Press = 178.108159201826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1611732.8 -69891.35 -1620835.8 -70286.091 381.77863 381.77863 47437.236 47437.236 -37762.555 -38262.909 61000 -1611793.2 -69893.969 -1620636.1 -70277.431 370.87025 370.87025 47431.354 47431.354 -5018.8965 -5085.3969 Loop time of 2625.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 729.214 hours/ns, 0.381 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1788.1 | 1788.1 | 1788.1 | 0.0 | 68.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39992 | 0.39992 | 0.39992 | 0.0 | 0.02 Output | 0.0042589 | 0.0042589 | 0.0042589 | 0.0 | 0.00 Modify | 836.54 | 836.54 | 836.54 | 0.0 | 31.87 Other | | 0.1128 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49132e+06 ave 6.49132e+06 max 6.49132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491315 Ave neighs/atom = 811.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 392.661864565601, Press = 170.373900574932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1611793.2 -69893.969 -1620636.1 -70277.431 370.87025 370.87025 47431.354 47431.354 -5018.8965 -5085.3969 62000 -1611468.3 -69879.88 -1620526.9 -70272.695 379.9159 379.9159 47437.739 47437.739 -18654.02 -18901.185 Loop time of 2627.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 729.986 hours/ns, 0.381 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1789.5 | 1789.5 | 1789.5 | 0.0 | 68.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36926 | 0.36926 | 0.36926 | 0.0 | 0.01 Output | 0.0058591 | 0.0058591 | 0.0058591 | 0.0 | 0.00 Modify | 837.9 | 837.9 | 837.9 | 0.0 | 31.88 Other | | 0.1313 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49116e+06 ave 6.49116e+06 max 6.49116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491159 Ave neighs/atom = 811.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 392.389673437495, Press = 166.041259114308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1611468.3 -69879.88 -1620526.9 -70272.695 379.9159 379.9159 47437.739 47437.739 -18654.02 -18901.185 63000 -1611713.4 -69890.507 -1620800.5 -70284.559 381.11269 381.11269 47431.992 47431.992 -14604.388 -14797.896 Loop time of 2623.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 728.864 hours/ns, 0.381 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1781.7 | 1781.7 | 1781.7 | 0.0 | 67.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34715 | 0.34715 | 0.34715 | 0.0 | 0.01 Output | 0.0019 | 0.0019 | 0.0019 | 0.0 | 0.00 Modify | 841.78 | 841.78 | 841.78 | 0.0 | 32.08 Other | | 0.116 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4911e+06 ave 6.4911e+06 max 6.4911e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491102 Ave neighs/atom = 811.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 392.137595323055, Press = 161.388322246821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1611713.4 -69890.507 -1620800.5 -70284.559 381.11269 381.11269 47431.992 47431.992 -14604.388 -14797.896 64000 -1611920.6 -69899.493 -1620872.8 -70287.697 375.45614 375.45614 47423.177 47423.177 17697.94 17932.438 Loop time of 2635.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 732.058 hours/ns, 0.379 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1799.5 | 1799.5 | 1799.5 | 0.0 | 68.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39067 | 0.39067 | 0.39067 | 0.0 | 0.01 Output | 0.0040421 | 0.0040421 | 0.0040421 | 0.0 | 0.00 Modify | 835.38 | 835.38 | 835.38 | 0.0 | 31.70 Other | | 0.1262 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49123e+06 ave 6.49123e+06 max 6.49123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491231 Ave neighs/atom = 811.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 391.891343398781, Press = 162.303648200348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1611920.6 -69899.493 -1620872.8 -70287.697 375.45614 375.45614 47423.177 47423.177 17697.94 17932.438 65000 -1611855.6 -69896.676 -1620868.5 -70287.511 378.00112 378.00112 47424.196 47424.196 -10554.323 -10694.168 Loop time of 2627.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 729.924 hours/ns, 0.381 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1787.8 | 1787.8 | 1787.8 | 0.0 | 68.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43258 | 0.43258 | 0.43258 | 0.0 | 0.02 Output | 0.0052202 | 0.0052202 | 0.0052202 | 0.0 | 0.00 Modify | 839.27 | 839.27 | 839.27 | 0.0 | 31.94 Other | | 0.2066 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49259e+06 ave 6.49259e+06 max 6.49259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492592 Ave neighs/atom = 811.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 391.640896477379, Press = 167.253153265352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1611855.6 -69896.676 -1620868.5 -70287.511 378.00112 378.00112 47424.196 47424.196 -10554.323 -10694.168 66000 -1612147.3 -69909.322 -1620867.3 -70287.457 365.71869 365.71869 47416.485 47416.485 -13792.773 -13975.527 Loop time of 2662.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.472 hours/ns, 0.376 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1813.5 | 1813.5 | 1813.5 | 0.0 | 68.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43535 | 0.43535 | 0.43535 | 0.0 | 0.02 Output | 0.0055709 | 0.0055709 | 0.0055709 | 0.0 | 0.00 Modify | 848.01 | 848.01 | 848.01 | 0.0 | 31.85 Other | | 0.1885 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49256e+06 ave 6.49256e+06 max 6.49256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492556 Ave neighs/atom = 811.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 391.401445361185, Press = 171.119956879594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1612147.3 -69909.322 -1620867.3 -70287.457 365.71869 365.71869 47416.485 47416.485 -13792.773 -13975.527 67000 -1611782.4 -69893.499 -1620712.6 -70280.751 374.53597 374.53597 47425.338 47425.338 4792.5902 4856.092 Loop time of 2622.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 728.432 hours/ns, 0.381 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1777.1 | 1777.1 | 1777.1 | 0.0 | 67.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39916 | 0.39916 | 0.39916 | 0.0 | 0.02 Output | 0.005023 | 0.005023 | 0.005023 | 0.0 | 0.00 Modify | 844.69 | 844.69 | 844.69 | 0.0 | 32.21 Other | | 0.1442 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4933e+06 ave 6.4933e+06 max 6.4933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493297 Ave neighs/atom = 811.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 391.084487242218, Press = 171.211438431101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1611782.4 -69893.499 -1620712.6 -70280.751 374.53597 374.53597 47425.338 47425.338 4792.5902 4856.092 68000 -1611853.2 -69896.568 -1620930.5 -70290.199 380.70574 380.70574 47426.472 47426.472 -3098.0654 -3139.1147 Loop time of 2652.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 736.850 hours/ns, 0.377 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1809.7 | 1809.7 | 1809.7 | 0.0 | 68.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3476 | 0.3476 | 0.3476 | 0.0 | 0.01 Output | 0.020788 | 0.020788 | 0.020788 | 0.0 | 0.00 Modify | 842.42 | 842.42 | 842.42 | 0.0 | 31.76 Other | | 0.1838 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49241e+06 ave 6.49241e+06 max 6.49241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492409 Ave neighs/atom = 811.551 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 390.746450430851, Press = 169.028313192243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1611853.2 -69896.568 -1620930.5 -70290.199 380.70574 380.70574 47426.472 47426.472 -3098.0654 -3139.1147 69000 -1611619.8 -69886.447 -1620608.7 -70276.242 376.99558 376.99558 47435.623 47435.623 -13364.045 -13541.119 Loop time of 2642.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.158 hours/ns, 0.378 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1795.1 | 1795.1 | 1795.1 | 0.0 | 67.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43118 | 0.43118 | 0.43118 | 0.0 | 0.02 Output | 0.0057509 | 0.0057509 | 0.0057509 | 0.0 | 0.00 Modify | 847.27 | 847.27 | 847.27 | 0.0 | 32.06 Other | | 0.1226 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49113e+06 ave 6.49113e+06 max 6.49113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491132 Ave neighs/atom = 811.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 390.439642859074, Press = 163.270449367713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1611619.8 -69886.447 -1620608.7 -70276.242 376.99558 376.99558 47435.623 47435.623 -13364.045 -13541.119 70000 -1611839.6 -69895.979 -1620653.8 -70278.2 369.67001 369.67001 47441.909 47441.909 -19719.239 -19980.519 Loop time of 2648.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 735.808 hours/ns, 0.378 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1799.3 | 1799.3 | 1799.3 | 0.0 | 67.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35653 | 0.35653 | 0.35653 | 0.0 | 0.01 Output | 0.011088 | 0.011088 | 0.011088 | 0.0 | 0.00 Modify | 849.02 | 849.02 | 849.02 | 0.0 | 32.05 Other | | 0.2065 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490942 Ave neighs/atom = 811.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 390.231752292173, Press = 152.60531384156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1611839.6 -69895.979 -1620653.8 -70278.2 369.67001 369.67001 47441.909 47441.909 -19719.239 -19980.519 71000 -1611887.3 -69898.047 -1620821.8 -70285.486 374.71624 374.71624 47426.074 47426.074 7009.3994 7102.274 Loop time of 2635.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.992 hours/ns, 0.379 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1790.3 | 1790.3 | 1790.3 | 0.0 | 67.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38768 | 0.38768 | 0.38768 | 0.0 | 0.01 Output | 0.004508 | 0.004508 | 0.004508 | 0.0 | 0.00 Modify | 844.32 | 844.32 | 844.32 | 0.0 | 32.04 Other | | 0.1107 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49011e+06 ave 6.49011e+06 max 6.49011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490112 Ave neighs/atom = 811.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 390.020770023876, Press = 144.15526493503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1611887.3 -69898.047 -1620821.8 -70285.486 374.71624 374.71624 47426.074 47426.074 7009.3994 7102.274 72000 -1612191.9 -69911.259 -1620974.8 -70292.121 368.35612 368.35612 47434.133 47434.133 -10463.277 -10601.916 Loop time of 2631.41 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 730.946 hours/ns, 0.380 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1781.7 | 1781.7 | 1781.7 | 0.0 | 67.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42025 | 0.42025 | 0.42025 | 0.0 | 0.02 Output | 0.0041568 | 0.0041568 | 0.0041568 | 0.0 | 0.00 Modify | 849.21 | 849.21 | 849.21 | 0.0 | 32.27 Other | | 0.1003 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4922e+06 ave 6.4922e+06 max 6.4922e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492199 Ave neighs/atom = 811.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 389.762948391057, Press = 123.66313819357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1612191.9 -69911.259 -1620974.8 -70292.121 368.35612 368.35612 47434.133 47434.133 -10463.277 -10601.916 73000 -1611805.6 -69894.504 -1620875.1 -70287.797 380.37794 380.37794 47423.116 47423.116 13323.379 13499.913 Loop time of 2649.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 735.945 hours/ns, 0.377 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1800.3 | 1800.3 | 1800.3 | 0.0 | 67.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37645 | 0.37645 | 0.37645 | 0.0 | 0.01 Output | 0.0013139 | 0.0013139 | 0.0013139 | 0.0 | 0.00 Modify | 848.61 | 848.61 | 848.61 | 0.0 | 32.03 Other | | 0.1408 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49212e+06 ave 6.49212e+06 max 6.49212e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492121 Ave neighs/atom = 811.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 389.516811068409, Press = 125.009439675643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1611805.6 -69894.504 -1620875.1 -70287.797 380.37794 380.37794 47423.116 47423.116 13323.379 13499.913 74000 -1611581.2 -69884.776 -1620621.9 -70276.817 379.16762 379.16762 47431.98 47431.98 20085.011 20351.137 Loop time of 2653.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 737.108 hours/ns, 0.377 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1799.9 | 1799.9 | 1799.9 | 0.0 | 67.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38766 | 0.38766 | 0.38766 | 0.0 | 0.01 Output | 0.0079648 | 0.0079648 | 0.0079648 | 0.0 | 0.00 Modify | 853.17 | 853.17 | 853.17 | 0.0 | 32.15 Other | | 0.1341 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49258e+06 ave 6.49258e+06 max 6.49258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492584 Ave neighs/atom = 811.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 389.301077259103, Press = 146.516310334281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1611581.2 -69884.776 -1620621.9 -70276.817 379.16762 379.16762 47431.98 47431.98 20085.011 20351.137 75000 -1612127.3 -69908.457 -1621017.1 -70293.956 372.84079 372.84079 47428.027 47428.027 -13615.556 -13795.962 Loop time of 2649.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 736.067 hours/ns, 0.377 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1792.6 | 1792.6 | 1792.6 | 0.0 | 67.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44894 | 0.44894 | 0.44894 | 0.0 | 0.02 Output | 0.003464 | 0.003464 | 0.003464 | 0.0 | 0.00 Modify | 856.62 | 856.62 | 856.62 | 0.0 | 32.33 Other | | 0.1505 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49122e+06 ave 6.49122e+06 max 6.49122e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491225 Ave neighs/atom = 811.403 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 389.093527601046, Press = 138.025546854096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1612127.3 -69908.457 -1621017.1 -70293.956 372.84079 372.84079 47428.027 47428.027 -13615.556 -13795.962 76000 -1611615.1 -69886.245 -1620557.2 -70274.013 375.03442 375.03442 47422.78 47422.78 -14281.953 -14471.189 Loop time of 2664.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 740.227 hours/ns, 0.375 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1809.7 | 1809.7 | 1809.7 | 0.0 | 67.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41331 | 0.41331 | 0.41331 | 0.0 | 0.02 Output | 0.013493 | 0.013493 | 0.013493 | 0.0 | 0.00 Modify | 854.54 | 854.54 | 854.54 | 0.0 | 32.07 Other | | 0.1171 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49259e+06 ave 6.49259e+06 max 6.49259e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492590 Ave neighs/atom = 811.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 388.905882738933, Press = 137.880648077633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1611615.1 -69886.245 -1620557.2 -70274.013 375.03442 375.03442 47422.78 47422.78 -14281.953 -14471.189 77000 -1611855.1 -69896.653 -1620697.5 -70280.094 370.84984 370.84984 47436.071 47436.071 -24008.043 -24326.15 Loop time of 2674.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 742.788 hours/ns, 0.374 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1822 | 1822 | 1822 | 0.0 | 68.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37674 | 0.37674 | 0.37674 | 0.0 | 0.01 Output | 0.0015311 | 0.0015311 | 0.0015311 | 0.0 | 0.00 Modify | 851.53 | 851.53 | 851.53 | 0.0 | 31.84 Other | | 0.1038 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49266e+06 ave 6.49266e+06 max 6.49266e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492665 Ave neighs/atom = 811.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 388.741457846218, Press = 117.512354796513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1611855.1 -69896.653 -1620697.5 -70280.094 370.84984 370.84984 47436.071 47436.071 -24008.043 -24326.15 78000 -1612354.3 -69918.298 -1621010 -70293.645 363.02135 363.02135 47426.765 47426.765 24762.025 25090.122 Loop time of 2655.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 737.664 hours/ns, 0.377 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1800 | 1800 | 1800 | 0.0 | 67.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41594 | 0.41594 | 0.41594 | 0.0 | 0.02 Output | 0.0029759 | 0.0029759 | 0.0029759 | 0.0 | 0.00 Modify | 855.02 | 855.02 | 855.02 | 0.0 | 32.20 Other | | 0.1081 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49107e+06 ave 6.49107e+06 max 6.49107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491066 Ave neighs/atom = 811.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 388.503098671783, Press = 138.267469202247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1612354.3 -69918.298 -1621010 -70293.645 363.02135 363.02135 47426.765 47426.765 24762.025 25090.122 79000 -1611954.3 -69900.952 -1620940.6 -70290.638 376.88995 376.88995 47432.649 47432.649 -20744.586 -21019.452 Loop time of 2667.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 740.997 hours/ns, 0.375 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1812.4 | 1812.4 | 1812.4 | 0.0 | 67.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35986 | 0.35986 | 0.35986 | 0.0 | 0.01 Output | 0.0077839 | 0.0077839 | 0.0077839 | 0.0 | 0.00 Modify | 854.67 | 854.67 | 854.67 | 0.0 | 32.04 Other | | 0.18 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49191e+06 ave 6.49191e+06 max 6.49191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491914 Ave neighs/atom = 811.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 388.311651160461, Press = 141.675092174073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1611954.3 -69900.952 -1620940.6 -70290.638 376.88995 376.88995 47432.649 47432.649 -20744.586 -21019.452 80000 -1611804.4 -69894.452 -1620709 -70280.595 373.46337 373.46337 47423.388 47423.388 10850.338 10994.105 Loop time of 2667.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 740.911 hours/ns, 0.375 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1808.1 | 1808.1 | 1808.1 | 0.0 | 67.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39424 | 0.39424 | 0.39424 | 0.0 | 0.01 Output | 0.0071318 | 0.0071318 | 0.0071318 | 0.0 | 0.00 Modify | 858.65 | 858.65 | 858.65 | 0.0 | 32.19 Other | | 0.1456 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49116e+06 ave 6.49116e+06 max 6.49116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491160 Ave neighs/atom = 811.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 388.138399708024, Press = 144.525293862443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1611804.4 -69894.452 -1620709 -70280.595 373.46337 373.46337 47423.388 47423.388 10850.338 10994.105 81000 -1612174.1 -69910.486 -1620950.5 -70291.066 368.08308 368.08308 47432.298 47432.298 1721.7255 1744.5384 Loop time of 2690.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 747.238 hours/ns, 0.372 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1818.7 | 1818.7 | 1818.7 | 0.0 | 67.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35944 | 0.35944 | 0.35944 | 0.0 | 0.01 Output | 0.0083969 | 0.0083969 | 0.0083969 | 0.0 | 0.00 Modify | 870.8 | 870.8 | 870.8 | 0.0 | 32.37 Other | | 0.1468 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49245e+06 ave 6.49245e+06 max 6.49245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492451 Ave neighs/atom = 811.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 387.927596731014, Press = 129.56364646668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1612174.1 -69910.486 -1620950.5 -70291.066 368.08308 368.08308 47432.298 47432.298 1721.7255 1744.5384 82000 -1611873.9 -69897.468 -1620832.5 -70285.948 375.72309 375.72309 47424.02 47424.02 -14558.097 -14750.992 Loop time of 2776.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 771.164 hours/ns, 0.360 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1865.1 | 1865.1 | 1865.1 | 0.0 | 67.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36905 | 0.36905 | 0.36905 | 0.0 | 0.01 Output | 0.00665 | 0.00665 | 0.00665 | 0.0 | 0.00 Modify | 910.55 | 910.55 | 910.55 | 0.0 | 32.80 Other | | 0.206 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49106e+06 ave 6.49106e+06 max 6.49106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491064 Ave neighs/atom = 811.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 387.682212138219, Press = 121.086004924788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1611873.9 -69897.468 -1620832.5 -70285.948 375.72309 375.72309 47424.02 47424.02 -14558.097 -14750.992 83000 -1612249.3 -69913.747 -1621058.2 -70295.737 369.44678 369.44678 47435.03 47435.03 -82.54136 -83.635033 Loop time of 2729.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 758.236 hours/ns, 0.366 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1826.4 | 1826.4 | 1826.4 | 0.0 | 66.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39344 | 0.39344 | 0.39344 | 0.0 | 0.01 Output | 0.0064361 | 0.0064361 | 0.0064361 | 0.0 | 0.00 Modify | 902.76 | 902.76 | 902.76 | 0.0 | 33.07 Other | | 0.08383 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49246e+06 ave 6.49246e+06 max 6.49246e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492463 Ave neighs/atom = 811.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 387.465244786544, Press = 109.17965605983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1612249.3 -69913.747 -1621058.2 -70295.737 369.44678 369.44678 47435.03 47435.03 -82.541358 -83.635031 84000 -1612036.4 -69904.514 -1620868.1 -70287.494 370.40415 370.40415 47433.405 47433.405 -370.18641 -375.09138 Loop time of 2773.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 770.395 hours/ns, 0.361 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1861.8 | 1861.8 | 1861.8 | 0.0 | 67.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45466 | 0.45466 | 0.45466 | 0.0 | 0.02 Output | 0.005101 | 0.005101 | 0.005101 | 0.0 | 0.00 Modify | 910.99 | 910.99 | 910.99 | 0.0 | 32.85 Other | | 0.1365 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49052e+06 ave 6.49052e+06 max 6.49052e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490523 Ave neighs/atom = 811.315 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 387.247237613656, Press = 113.535358386282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1612036.4 -69904.514 -1620868.1 -70287.494 370.40415 370.40415 47433.405 47433.405 -370.18641 -375.09138 85000 -1611927 -69899.769 -1620804.7 -70284.743 372.33279 372.33279 47431.823 47431.823 11480.526 11632.643 Loop time of 2767 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 768.612 hours/ns, 0.361 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1853.6 | 1853.6 | 1853.6 | 0.0 | 66.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41447 | 0.41447 | 0.41447 | 0.0 | 0.01 Output | 0.0080521 | 0.0080521 | 0.0080521 | 0.0 | 0.00 Modify | 912.82 | 912.82 | 912.82 | 0.0 | 32.99 Other | | 0.1531 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49104e+06 ave 6.49104e+06 max 6.49104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491038 Ave neighs/atom = 811.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 387.069081506128, Press = 117.047709862941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1611927 -69899.769 -1620804.7 -70284.743 372.33279 372.33279 47431.823 47431.823 11480.526 11632.643 86000 -1612190.1 -69911.178 -1620919.9 -70289.741 366.1322 366.1322 47430.967 47430.967 39835.135 40362.951 Loop time of 2813.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 781.442 hours/ns, 0.355 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1885.8 | 1885.8 | 1885.8 | 0.0 | 67.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47912 | 0.47912 | 0.47912 | 0.0 | 0.02 Output | 0.0062728 | 0.0062728 | 0.0062728 | 0.0 | 0.00 Modify | 926.81 | 926.81 | 926.81 | 0.0 | 32.94 Other | | 0.1028 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49088e+06 ave 6.49088e+06 max 6.49088e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490875 Ave neighs/atom = 811.359 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 386.897713550652, Press = 130.268592540491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1612190.1 -69911.178 -1620919.9 -70289.741 366.1322 366.1322 47430.967 47430.967 39835.135 40362.951 87000 -1612118.8 -69908.086 -1620896.2 -70288.713 368.1288 368.1288 47419.56 47419.56 33464.814 33908.223 Loop time of 2819.14 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 783.094 hours/ns, 0.355 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888.6 | 1888.6 | 1888.6 | 0.0 | 66.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43503 | 0.43503 | 0.43503 | 0.0 | 0.02 Output | 0.0070138 | 0.0070138 | 0.0070138 | 0.0 | 0.00 Modify | 929.99 | 929.99 | 929.99 | 0.0 | 32.99 Other | | 0.1013 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49143e+06 ave 6.49143e+06 max 6.49143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491427 Ave neighs/atom = 811.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 386.742428215915, Press = 137.090403334727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1612118.8 -69908.086 -1620896.2 -70288.713 368.1288 368.1288 47419.56 47419.56 33464.814 33908.223 88000 -1612275.3 -69914.872 -1620963.5 -70291.628 364.38522 364.38522 47430.021 47430.021 -30021.138 -30418.918 Loop time of 2813.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 781.562 hours/ns, 0.355 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1885.6 | 1885.6 | 1885.6 | 0.0 | 67.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38996 | 0.38996 | 0.38996 | 0.0 | 0.01 Output | 0.0098372 | 0.0098372 | 0.0098372 | 0.0 | 0.00 Modify | 927.43 | 927.43 | 927.43 | 0.0 | 32.96 Other | | 0.1726 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49286e+06 ave 6.49286e+06 max 6.49286e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492859 Ave neighs/atom = 811.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 386.498638606616, Press = 133.848110892645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1612275.3 -69914.872 -1620963.5 -70291.628 364.38522 364.38522 47430.021 47430.021 -30021.138 -30418.918 89000 -1611672.9 -69888.753 -1620577.5 -70274.892 373.45909 373.45909 47417.404 47417.404 44761.193 45354.279 Loop time of 2847.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 791.096 hours/ns, 0.351 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1913.8 | 1913.8 | 1913.8 | 0.0 | 67.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43537 | 0.43537 | 0.43537 | 0.0 | 0.02 Output | 0.0064709 | 0.0064709 | 0.0064709 | 0.0 | 0.00 Modify | 933.59 | 933.59 | 933.59 | 0.0 | 32.78 Other | | 0.1569 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49168e+06 ave 6.49168e+06 max 6.49168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491683 Ave neighs/atom = 811.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 386.299451541498, Press = 143.34268917798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1611672.9 -69888.753 -1620577.5 -70274.892 373.45909 373.45909 47417.404 47417.404 44761.193 45354.279 90000 -1611997.6 -69902.83 -1620799.1 -70284.499 369.13591 369.13591 47424.507 47424.507 15253.674 15455.785 Loop time of 2825.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 784.931 hours/ns, 0.354 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1894.3 | 1894.3 | 1894.3 | 0.0 | 67.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42361 | 0.42361 | 0.42361 | 0.0 | 0.01 Output | 0.0066981 | 0.0066981 | 0.0066981 | 0.0 | 0.00 Modify | 930.96 | 930.96 | 930.96 | 0.0 | 32.95 Other | | 0.1005 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49253e+06 ave 6.49253e+06 max 6.49253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492527 Ave neighs/atom = 811.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 386.139346662569, Press = 125.372666161347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1611997.6 -69902.83 -1620799.1 -70284.499 369.13591 369.13591 47424.507 47424.507 15253.674 15455.785 91000 -1612300.6 -69915.97 -1620987 -70292.648 364.30901 364.30901 47427.594 47427.594 -5276.5981 -5346.513 Loop time of 2845.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 790.509 hours/ns, 0.351 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1915.7 | 1915.7 | 1915.7 | 0.0 | 67.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40955 | 0.40955 | 0.40955 | 0.0 | 0.01 Output | 0.0099831 | 0.0099831 | 0.0099831 | 0.0 | 0.00 Modify | 929.62 | 929.62 | 929.62 | 0.0 | 32.67 Other | | 0.1084 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49245e+06 ave 6.49245e+06 max 6.49245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492452 Ave neighs/atom = 811.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 385.919338965338, Press = 127.069059583784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1612300.6 -69915.97 -1620987 -70292.648 364.30901 364.30901 47427.594 47427.594 -5276.5981 -5346.513 92000 -1612070.9 -69906.011 -1621051.5 -70295.445 376.6458 376.6458 47413.271 47413.271 32841.733 33276.886 Loop time of 2405.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 668.249 hours/ns, 0.416 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1585.2 | 1585.2 | 1585.2 | 0.0 | 65.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31696 | 0.31696 | 0.31696 | 0.0 | 0.01 Output | 0.0043371 | 0.0043371 | 0.0043371 | 0.0 | 0.00 Modify | 820.05 | 820.05 | 820.05 | 0.0 | 34.09 Other | | 0.07164 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49256e+06 ave 6.49256e+06 max 6.49256e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492562 Ave neighs/atom = 811.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 385.723428904855, Press = 123.289326002857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1612070.9 -69906.011 -1621051.5 -70295.445 376.6458 376.6458 47413.271 47413.271 32841.733 33276.886 93000 -1612401.5 -69920.346 -1621174.5 -70300.778 367.93991 367.93991 47434.35 47434.35 -24181.97 -24502.381 Loop time of 2354.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.919 hours/ns, 0.425 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1541.8 | 1541.8 | 1541.8 | 0.0 | 65.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30076 | 0.30076 | 0.30076 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 811.97 | 811.97 | 811.97 | 0.0 | 34.49 Other | | 0.06523 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4935e+06 ave 6.4935e+06 max 6.4935e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493503 Ave neighs/atom = 811.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 385.530222723159, Press = 116.209958952477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1612401.5 -69920.346 -1621174.5 -70300.778 367.93991 367.93991 47434.35 47434.35 -24181.97 -24502.381 94000 -1612181.1 -69910.79 -1621085.4 -70296.915 373.44608 373.44608 47439.952 47439.952 -6426.9757 -6512.1331 Loop time of 2331.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.712 hours/ns, 0.429 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1527.3 | 1527.3 | 1527.3 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38723 | 0.38723 | 0.38723 | 0.0 | 0.02 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 803.99 | 803.99 | 803.99 | 0.0 | 34.48 Other | | 0.06521 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49085e+06 ave 6.49085e+06 max 6.49085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490850 Ave neighs/atom = 811.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 385.352642934662, Press = 115.36509491364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1612181.1 -69910.79 -1621085.4 -70296.915 373.44608 373.44608 47439.952 47439.952 -6426.9757 -6512.1331 95000 -1612138.7 -69908.952 -1620894.3 -70288.628 367.20859 367.20859 47432.353 47432.353 -9962.4874 -10094.49 Loop time of 2361.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.861 hours/ns, 0.424 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1550.3 | 1550.3 | 1550.3 | 0.0 | 65.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31411 | 0.31411 | 0.31411 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 810.4 | 810.4 | 810.4 | 0.0 | 34.32 Other | | 0.07785 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49054e+06 ave 6.49054e+06 max 6.49054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490541 Ave neighs/atom = 811.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 385.193157295461, Press = 117.248531025774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1612138.7 -69908.952 -1620894.3 -70288.628 367.20859 367.20859 47432.353 47432.353 -9962.4874 -10094.49 96000 -1612233.3 -69913.051 -1620966.4 -70291.756 366.26904 366.26904 47430.169 47430.169 -13931.226 -14115.814 Loop time of 2377.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.296 hours/ns, 0.421 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1558.5 | 1558.5 | 1558.5 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30374 | 0.30374 | 0.30374 | 0.0 | 0.01 Output | 6.9141e-05 | 6.9141e-05 | 6.9141e-05 | 0.0 | 0.00 Modify | 818.16 | 818.16 | 818.16 | 0.0 | 34.42 Other | | 0.09101 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49087e+06 ave 6.49087e+06 max 6.49087e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490866 Ave neighs/atom = 811.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 384.989237327673, Press = 123.017734638165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1612233.3 -69913.051 -1620966.4 -70291.756 366.26904 366.26904 47430.169 47430.169 -13931.226 -14115.814 97000 -1611770.9 -69892.999 -1620733.6 -70281.659 375.89717 375.89717 47417.946 47417.946 -1419.6293 -1438.4394 Loop time of 2370.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 658.387 hours/ns, 0.422 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.1 | 1559.1 | 1559.1 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3571 | 0.3571 | 0.3571 | 0.0 | 0.02 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 810.66 | 810.66 | 810.66 | 0.0 | 34.20 Other | | 0.07832 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49158e+06 ave 6.49158e+06 max 6.49158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491582 Ave neighs/atom = 811.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 384.872183124984, Press = 126.276269900158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1611770.9 -69892.999 -1620733.6 -70281.659 375.89717 375.89717 47417.946 47417.946 -1419.6293 -1438.4394 98000 -1611809.7 -69894.683 -1620854.7 -70286.91 379.34793 379.34793 47430.987 47430.987 15661.76 15869.278 Loop time of 2347.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.121 hours/ns, 0.426 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1540.6 | 1540.6 | 1540.6 | 0.0 | 65.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31957 | 0.31957 | 0.31957 | 0.0 | 0.01 Output | 0.00016594 | 0.00016594 | 0.00016594 | 0.0 | 0.00 Modify | 806.6 | 806.6 | 806.6 | 0.0 | 34.36 Other | | 0.1018 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49378e+06 ave 6.49378e+06 max 6.49378e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493778 Ave neighs/atom = 811.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 384.778724174947, Press = 135.87301253151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1611809.7 -69894.683 -1620854.7 -70286.91 379.34793 379.34793 47430.987 47430.987 15661.76 15869.278 99000 -1612008.6 -69903.308 -1620845.9 -70286.532 370.63927 370.63927 47427.334 47427.334 29151.822 29538.084 Loop time of 2408.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 669.101 hours/ns, 0.415 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1574.6 | 1574.6 | 1574.6 | 0.0 | 65.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32164 | 0.32164 | 0.32164 | 0.0 | 0.01 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 833.81 | 833.81 | 833.81 | 0.0 | 34.62 Other | | 0.06532 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49167e+06 ave 6.49167e+06 max 6.49167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491674 Ave neighs/atom = 811.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 384.65341320233, Press = 142.554332473504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1612008.6 -69903.308 -1620845.9 -70286.532 370.63927 370.63927 47427.334 47427.334 29151.822 29538.084 100000 -1612154.9 -69909.652 -1620899.9 -70288.871 366.76604 366.76604 47427.976 47427.976 -9318.6399 -9442.1118 Loop time of 2343.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.918 hours/ns, 0.427 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1537 | 1537 | 1537 | 0.0 | 65.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.297 | 0.297 | 0.297 | 0.0 | 0.01 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 805.92 | 805.92 | 805.92 | 0.0 | 34.39 Other | | 0.09058 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49175e+06 ave 6.49175e+06 max 6.49175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491753 Ave neighs/atom = 811.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 384.479281597944, Press = 142.518604357007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1612154.9 -69909.652 -1620899.9 -70288.871 366.76604 366.76604 47427.976 47427.976 -9318.6399 -9442.1118 101000 -1612352.4 -69918.216 -1621070.3 -70296.262 365.63186 365.63186 47436.224 47436.224 -12721.399 -12889.957 Loop time of 2384.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 662.435 hours/ns, 0.419 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1571.5 | 1571.5 | 1571.5 | 0.0 | 65.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28968 | 0.28968 | 0.28968 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 812.89 | 812.89 | 812.89 | 0.0 | 34.09 Other | | 0.07741 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4923e+06 ave 6.4923e+06 max 6.4923e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492296 Ave neighs/atom = 811.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 384.290201616899, Press = 146.477648314016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1612352.4 -69918.216 -1621070.3 -70296.262 365.63186 365.63186 47436.224 47436.224 -12721.399 -12889.957 102000 -1611852.1 -69896.522 -1620759.4 -70282.779 373.57386 373.57386 47423.164 47423.164 13576.86 13756.754 Loop time of 2398.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 666.125 hours/ns, 0.417 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1575.7 | 1575.7 | 1575.7 | 0.0 | 65.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30996 | 0.30996 | 0.30996 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 821.93 | 821.93 | 821.93 | 0.0 | 34.28 Other | | 0.08069 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49054e+06 ave 6.49054e+06 max 6.49054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490544 Ave neighs/atom = 811.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 384.142511988601, Press = 148.639706797276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1611852.1 -69896.522 -1620759.4 -70282.779 373.57386 373.57386 47423.164 47423.164 13576.86 13756.754 103000 -1611947.5 -69900.659 -1620884.5 -70288.204 374.81935 374.81935 47436.706 47436.706 3720.1835 3769.4759 Loop time of 2418.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 671.703 hours/ns, 0.414 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1581.5 | 1581.5 | 1581.5 | 0.0 | 65.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37626 | 0.37626 | 0.37626 | 0.0 | 0.02 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 836.17 | 836.17 | 836.17 | 0.0 | 34.58 Other | | 0.06617 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49316e+06 ave 6.49316e+06 max 6.49316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493161 Ave neighs/atom = 811.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 384.012461082699, Press = 142.751195408798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1611947.5 -69900.659 -1620884.5 -70288.204 374.81935 374.81935 47436.706 47436.706 3720.1835 3769.4759 104000 -1611843.5 -69896.15 -1620786.9 -70283.971 375.08633 375.08633 47423.354 47423.354 -6876.9011 -6968.0201 Loop time of 2375.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.941 hours/ns, 0.421 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1554 | 1554 | 1554 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29867 | 0.29867 | 0.29867 | 0.0 | 0.01 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 821.34 | 821.34 | 821.34 | 0.0 | 34.57 Other | | 0.1041 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49107e+06 ave 6.49107e+06 max 6.49107e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491066 Ave neighs/atom = 811.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 383.895128237055, Press = 147.619752257652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1611843.5 -69896.15 -1620786.9 -70283.971 375.08633 375.08633 47423.354 47423.354 -6876.9011 -6968.0201 105000 -1611961.8 -69901.278 -1620805.3 -70284.769 370.89741 370.89741 47433.024 47433.024 -5871.7733 -5949.5743 Loop time of 2411.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 669.843 hours/ns, 0.415 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1574.4 | 1574.4 | 1574.4 | 0.0 | 65.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31309 | 0.31309 | 0.31309 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 836.69 | 836.69 | 836.69 | 0.0 | 34.70 Other | | 0.06508 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49208e+06 ave 6.49208e+06 max 6.49208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492075 Ave neighs/atom = 811.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 383.797120020829, Press = 157.405245304861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1611961.8 -69901.278 -1620805.3 -70284.769 370.89741 370.89741 47433.024 47433.024 -5871.7733 -5949.5743 106000 -1612133.9 -69908.743 -1620924.1 -70289.919 368.65968 368.65968 47429.717 47429.717 15520.955 15726.608 Loop time of 2443.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 678.691 hours/ns, 0.409 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1604.6 | 1604.6 | 1604.6 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28249 | 0.28249 | 0.28249 | 0.0 | 0.01 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 838.28 | 838.28 | 838.28 | 0.0 | 34.31 Other | | 0.07965 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49128e+06 ave 6.49128e+06 max 6.49128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491280 Ave neighs/atom = 811.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 383.636700079265, Press = 153.713661707094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1612133.9 -69908.743 -1620924.1 -70289.919 368.65968 368.65968 47429.717 47429.717 15520.955 15726.608 107000 -1611786.5 -69893.678 -1620829.1 -70285.801 379.24722 379.24722 47428.687 47428.687 -8450.2299 -8562.1955 Loop time of 2416.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 671.370 hours/ns, 0.414 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1580.7 | 1580.7 | 1580.7 | 0.0 | 65.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36961 | 0.36961 | 0.36961 | 0.0 | 0.02 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 835.81 | 835.81 | 835.81 | 0.0 | 34.58 Other | | 0.09163 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49154e+06 ave 6.49154e+06 max 6.49154e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491542 Ave neighs/atom = 811.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 383.516808070143, Press = 142.003926196147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1611786.5 -69893.678 -1620829.1 -70285.801 379.24722 379.24722 47428.687 47428.687 -8450.2299 -8562.1955 108000 -1612343.3 -69917.824 -1621036.3 -70294.788 364.58544 364.58544 47429.623 47429.623 25163.804 25497.225 Loop time of 2450 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.556 hours/ns, 0.408 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1606.1 | 1606.1 | 1606.1 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33086 | 0.33086 | 0.33086 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 843.5 | 843.5 | 843.5 | 0.0 | 34.43 Other | | 0.07764 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49178e+06 ave 6.49178e+06 max 6.49178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491777 Ave neighs/atom = 811.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 383.387293311134, Press = 141.966300754813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1612343.3 -69917.824 -1621036.3 -70294.788 364.58544 364.58544 47429.623 47429.623 25163.804 25497.225 109000 -1612310.1 -69916.381 -1621075.3 -70296.479 367.61694 367.61694 47425.212 47425.212 -1108.054 -1122.7357 Loop time of 2433.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.842 hours/ns, 0.411 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1594 | 1594 | 1594 | 0.0 | 65.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28627 | 0.28627 | 0.28627 | 0.0 | 0.01 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 838.69 | 838.69 | 838.69 | 0.0 | 34.47 Other | | 0.0652 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49168e+06 ave 6.49168e+06 max 6.49168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491680 Ave neighs/atom = 811.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 383.255258901099, Press = 136.137289359531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1612310.1 -69916.381 -1621075.3 -70296.479 367.61694 367.61694 47425.212 47425.212 -1108.0539 -1122.7357 110000 -1612138.1 -69908.925 -1620870.5 -70287.595 366.2359 366.2359 47427.707 47427.707 20781.414 21056.768 Loop time of 2439.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 677.746 hours/ns, 0.410 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1600.9 | 1600.9 | 1600.9 | 0.0 | 65.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29334 | 0.29334 | 0.29334 | 0.0 | 0.01 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 838.6 | 838.6 | 838.6 | 0.0 | 34.37 Other | | 0.07452 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49219e+06 ave 6.49219e+06 max 6.49219e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492193 Ave neighs/atom = 811.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 383.126830169191, Press = 135.532275855646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1612138.1 -69908.925 -1620870.5 -70287.595 366.2359 366.2359 47427.707 47427.707 20781.414 21056.768 111000 -1611992.5 -69902.609 -1620763.1 -70282.939 367.84142 367.84142 47429.869 47429.869 14136.553 14323.862 Loop time of 2455.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 682.023 hours/ns, 0.407 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1607.7 | 1607.7 | 1607.7 | 0.0 | 65.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30258 | 0.30258 | 0.30258 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 847.2 | 847.2 | 847.2 | 0.0 | 34.51 Other | | 0.06619 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491843 Ave neighs/atom = 811.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.99352420784, Press = 141.203777912708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1611992.5 -69902.609 -1620763.1 -70282.939 367.84142 367.84142 47429.869 47429.869 14136.553 14323.862 112000 -1612161.4 -69909.933 -1621032.8 -70294.636 372.07069 372.07069 47441.005 47441.005 -46617.424 -47235.105 Loop time of 2491.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 691.975 hours/ns, 0.401 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1632.6 | 1632.6 | 1632.6 | 0.0 | 65.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29531 | 0.29531 | 0.29531 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 858.18 | 858.18 | 858.18 | 0.0 | 34.45 Other | | 0.07933 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49161e+06 ave 6.49161e+06 max 6.49161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491612 Ave neighs/atom = 811.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.901317222976, Press = 136.382416324889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1612161.4 -69909.933 -1621032.8 -70294.636 372.07069 372.07069 47441.005 47441.005 -46617.424 -47235.105 113000 -1612397.6 -69920.176 -1621087.7 -70297.017 364.46699 364.46699 47427.436 47427.436 557.62054 565.00901 Loop time of 2501.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 694.827 hours/ns, 0.400 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1642.4 | 1642.4 | 1642.4 | 0.0 | 65.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30082 | 0.30082 | 0.30082 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 858.6 | 858.6 | 858.6 | 0.0 | 34.33 Other | | 0.07906 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49075e+06 ave 6.49075e+06 max 6.49075e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490749 Ave neighs/atom = 811.344 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.769180801799, Press = 134.717485061819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1612397.6 -69920.176 -1621087.7 -70297.017 364.46699 364.46699 47427.436 47427.436 557.62054 565.00901 114000 -1611886 -69897.992 -1620720.6 -70281.095 370.52294 370.52294 47434.618 47434.618 -15579.579 -15786.008 Loop time of 2465.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 684.819 hours/ns, 0.406 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1613.9 | 1613.9 | 1613.9 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27138 | 0.27138 | 0.27138 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 851.11 | 851.11 | 851.11 | 0.0 | 34.52 Other | | 0.07941 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49243e+06 ave 6.49243e+06 max 6.49243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492426 Ave neighs/atom = 811.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.640502571617, Press = 127.299077058275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1611886 -69897.992 -1620720.6 -70281.095 370.52294 370.52294 47434.618 47434.618 -15579.579 -15786.008 115000 -1612336.7 -69917.537 -1621176.9 -70300.881 370.75613 370.75613 47426.751 47426.751 15551.148 15757.2 Loop time of 2457.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 682.548 hours/ns, 0.407 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1609.4 | 1609.4 | 1609.4 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34324 | 0.34324 | 0.34324 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 847.28 | 847.28 | 847.28 | 0.0 | 34.48 Other | | 0.1101 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49086e+06 ave 6.49086e+06 max 6.49086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490858 Ave neighs/atom = 811.357 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.548428912782, Press = 125.900163603242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1612336.7 -69917.537 -1621176.9 -70300.881 370.75613 370.75613 47426.751 47426.751 15551.148 15757.2 116000 -1612285.6 -69915.321 -1621130.6 -70298.877 370.96131 370.96131 47412.847 47412.847 -946.56394 -959.10591 Loop time of 2474.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 687.361 hours/ns, 0.404 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1616.1 | 1616.1 | 1616.1 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33801 | 0.33801 | 0.33801 | 0.0 | 0.01 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 858.02 | 858.02 | 858.02 | 0.0 | 34.67 Other | | 0.06674 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491842 Ave neighs/atom = 811.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.422036858199, Press = 121.333252624235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1612285.6 -69915.321 -1621130.6 -70298.877 370.96131 370.96131 47412.847 47412.847 -946.56394 -959.10591 117000 -1612141.7 -69909.078 -1620994.5 -70292.974 371.28928 371.28928 47420.656 47420.656 16969.494 17194.339 Loop time of 2527.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.079 hours/ns, 0.396 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1656.4 | 1656.4 | 1656.4 | 0.0 | 65.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31017 | 0.31017 | 0.31017 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 870.66 | 870.66 | 870.66 | 0.0 | 34.45 Other | | 0.09327 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49358e+06 ave 6.49358e+06 max 6.49358e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493579 Ave neighs/atom = 811.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.304311602093, Press = 115.545168225743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1612141.7 -69909.078 -1620994.5 -70292.974 371.28928 371.28928 47420.656 47420.656 16969.494 17194.339 118000 -1611908.4 -69898.963 -1620864.7 -70287.344 375.62746 375.62746 47418.533 47418.533 16599.032 16818.969 Loop time of 2489.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 691.663 hours/ns, 0.402 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1626.8 | 1626.8 | 1626.8 | 0.0 | 65.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33696 | 0.33696 | 0.33696 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 862.75 | 862.75 | 862.75 | 0.0 | 34.65 Other | | 0.0669 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49262e+06 ave 6.49262e+06 max 6.49262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492619 Ave neighs/atom = 811.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.185484077483, Press = 101.584699116651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1611908.4 -69898.963 -1620864.7 -70287.344 375.62746 375.62746 47418.533 47418.533 16599.032 16818.969 119000 -1612032.2 -69904.331 -1620856.2 -70286.976 370.07936 370.07936 47426.516 47426.516 12003.072 12162.113 Loop time of 2527.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 702.037 hours/ns, 0.396 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1654.4 | 1654.4 | 1654.4 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32286 | 0.32286 | 0.32286 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 872.53 | 872.53 | 872.53 | 0.0 | 34.52 Other | | 0.06708 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49253e+06 ave 6.49253e+06 max 6.49253e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492534 Ave neighs/atom = 811.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.086670839927, Press = 101.122454979606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1612032.2 -69904.331 -1620856.2 -70286.976 370.07936 370.07936 47426.516 47426.516 12003.072 12162.113 120000 -1612365.9 -69918.802 -1621107.1 -70297.856 366.60648 366.60648 47420.26 47420.26 -19337.148 -19593.365 Loop time of 2559.22 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 710.894 hours/ns, 0.391 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1673.8 | 1673.8 | 1673.8 | 0.0 | 65.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29834 | 0.29834 | 0.29834 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 885.07 | 885.07 | 885.07 | 0.0 | 34.58 Other | | 0.09388 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49169e+06 ave 6.49169e+06 max 6.49169e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491687 Ave neighs/atom = 811.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.972150264487, Press = 106.424370564125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1612365.9 -69918.802 -1621107.1 -70297.856 366.60648 366.60648 47420.26 47420.26 -19337.148 -19593.365 121000 -1612087.6 -69906.735 -1620919.9 -70289.741 370.42864 370.42864 47433.599 47433.599 10524.987 10664.443 Loop time of 2539.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 705.456 hours/ns, 0.394 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1660.9 | 1660.9 | 1660.9 | 0.0 | 65.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29792 | 0.29792 | 0.29792 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 878.37 | 878.37 | 878.37 | 0.0 | 34.59 Other | | 0.07435 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49258e+06 ave 6.49258e+06 max 6.49258e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492583 Ave neighs/atom = 811.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.86806074543, Press = 100.481315508181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1612087.6 -69906.735 -1620919.9 -70289.741 370.42864 370.42864 47433.599 47433.599 10524.987 10664.443 122000 -1612050.9 -69905.144 -1620884.3 -70288.195 370.47295 370.47295 47428.236 47428.236 7902.0564 8006.7586 Loop time of 2538.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 705.156 hours/ns, 0.394 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1655 | 1655 | 1655 | 0.0 | 65.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36201 | 0.36201 | 0.36201 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 883.13 | 883.13 | 883.13 | 0.0 | 34.79 Other | | 0.06711 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49073e+06 ave 6.49073e+06 max 6.49073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490726 Ave neighs/atom = 811.341 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.786855311459, Press = 106.832440027942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1612050.9 -69905.144 -1620884.3 -70288.195 370.47295 370.47295 47428.236 47428.236 7902.0564 8006.7586 123000 -1611903.4 -69898.746 -1620919.9 -70289.741 378.15519 378.15519 47428.865 47428.865 -6487.7206 -6573.6829 Loop time of 2583.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.529 hours/ns, 0.387 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1689.7 | 1689.7 | 1689.7 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34086 | 0.34086 | 0.34086 | 0.0 | 0.01 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 893.01 | 893.01 | 893.01 | 0.0 | 34.57 Other | | 0.0678 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49188e+06 ave 6.49188e+06 max 6.49188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491881 Ave neighs/atom = 811.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.677750202321, Press = 106.143676491089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -1611903.4 -69898.746 -1620919.9 -70289.741 378.15519 378.15519 47428.865 47428.865 -6487.7206 -6573.6829 124000 -1612327.1 -69917.118 -1620990.9 -70292.816 363.36152 363.36152 47437.176 47437.176 6359.9043 6444.173 Loop time of 2569.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 713.617 hours/ns, 0.389 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1684 | 1684 | 1684 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31469 | 0.31469 | 0.31469 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 884.6 | 884.6 | 884.6 | 0.0 | 34.43 Other | | 0.08092 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49216e+06 ave 6.49216e+06 max 6.49216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492156 Ave neighs/atom = 811.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.587464750797, Press = 98.6263082380028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -1612327.1 -69917.118 -1620990.9 -70292.816 363.36152 363.36152 47437.176 47437.176 6359.9043 6444.173 125000 -1612324.5 -69917.008 -1621042.1 -70295.039 365.6172 365.6172 47432.528 47432.528 4491.0637 4550.5703 Loop time of 2589.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 719.272 hours/ns, 0.386 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1693.7 | 1693.7 | 1693.7 | 0.0 | 65.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31098 | 0.31098 | 0.31098 | 0.0 | 0.01 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 895.28 | 895.28 | 895.28 | 0.0 | 34.58 Other | | 0.06809 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49051e+06 ave 6.49051e+06 max 6.49051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490512 Ave neighs/atom = 811.314 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.465645242721, Press = 94.2207573588266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -1612324.5 -69917.008 -1621042.1 -70295.039 365.6172 365.6172 47432.528 47432.528 4491.0637 4550.5703 126000 -1612091.8 -69906.914 -1620887.2 -70288.322 368.88362 368.88362 47429.74 47429.74 -199.61044 -202.25527 Loop time of 2581.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.206 hours/ns, 0.387 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1691 | 1691 | 1691 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35023 | 0.35023 | 0.35023 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 890.46 | 890.46 | 890.46 | 0.0 | 34.49 Other | | 0.08192 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49078e+06 ave 6.49078e+06 max 6.49078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490783 Ave neighs/atom = 811.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.384787654012, Press = 92.5049318274738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -1612091.8 -69906.914 -1620887.2 -70288.322 368.88362 368.88362 47429.74 47429.74 -199.61043 -202.25527 127000 -1612259.8 -69914.2 -1621020 -70294.078 367.40355 367.40355 47431.749 47431.749 -4823.7398 -4887.6544 Loop time of 2537.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 704.980 hours/ns, 0.394 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1658.7 | 1658.7 | 1658.7 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30156 | 0.30156 | 0.30156 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 878.89 | 878.89 | 878.89 | 0.0 | 34.63 Other | | 0.08474 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49152e+06 ave 6.49152e+06 max 6.49152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491523 Ave neighs/atom = 811.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.278587088282, Press = 93.0500689531013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -1612259.8 -69914.2 -1621020 -70294.078 367.40355 367.40355 47431.749 47431.749 -4823.7398 -4887.6544 128000 -1611984.4 -69902.258 -1620882.2 -70288.103 373.17515 373.17515 47426.657 47426.657 3671.6399 3720.2891 Loop time of 2629.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 730.518 hours/ns, 0.380 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1717.1 | 1717.1 | 1717.1 | 0.0 | 65.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3025 | 0.3025 | 0.3025 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 912.34 | 912.34 | 912.34 | 0.0 | 34.69 Other | | 0.08171 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49175e+06 ave 6.49175e+06 max 6.49175e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491746 Ave neighs/atom = 811.468 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.188675438593, Press = 91.8791805508158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -1611984.4 -69902.258 -1620882.2 -70288.103 373.17515 373.17515 47426.657 47426.657 3671.6399 3720.2891 129000 -1611890.5 -69898.187 -1620889.1 -70288.404 377.40344 377.40344 47435.521 47435.521 -14634.311 -14828.216 Loop time of 2579.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 716.548 hours/ns, 0.388 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1685.4 | 1685.4 | 1685.4 | 0.0 | 65.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33097 | 0.33097 | 0.33097 | 0.0 | 0.01 Output | 8.0824e-05 | 8.0824e-05 | 8.0824e-05 | 0.0 | 0.00 Modify | 893.77 | 893.77 | 893.77 | 0.0 | 34.65 Other | | 0.1069 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49161e+06 ave 6.49161e+06 max 6.49161e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491612 Ave neighs/atom = 811.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.10149036855, Press = 93.8148529941244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -1611890.5 -69898.187 -1620889.1 -70288.404 377.40344 377.40344 47435.521 47435.521 -14634.311 -14828.216 130000 -1612188.3 -69911.102 -1620976 -70292.173 368.55784 368.55784 47429.49 47429.49 -6930.3672 -7022.1945 Loop time of 2673.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 742.687 hours/ns, 0.374 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1749.2 | 1749.2 | 1749.2 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33911 | 0.33911 | 0.33911 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 924.02 | 924.02 | 924.02 | 0.0 | 34.56 Other | | 0.06846 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49112e+06 ave 6.49112e+06 max 6.49112e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491116 Ave neighs/atom = 811.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.005900224726, Press = 95.3234723179635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -1612188.3 -69911.102 -1620976 -70292.173 368.55784 368.55784 47429.49 47429.49 -6930.3672 -7022.1945 131000 -1612045.5 -69904.909 -1620886.9 -70288.306 370.80734 370.80734 47422.799 47422.799 -18830.257 -19079.758 Loop time of 2647.21 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 735.337 hours/ns, 0.378 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1723.8 | 1723.8 | 1723.8 | 0.0 | 65.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32392 | 0.32392 | 0.32392 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 922.97 | 922.97 | 922.97 | 0.0 | 34.87 Other | | 0.08118 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4913e+06 ave 6.4913e+06 max 6.4913e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491304 Ave neighs/atom = 811.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.938724078674, Press = 99.6986548295469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -1612045.5 -69904.909 -1620886.9 -70288.306 370.80734 370.80734 47422.799 47422.799 -18830.257 -19079.758 132000 -1612141.3 -69909.063 -1620923 -70289.874 368.30631 368.30631 47431.443 47431.443 9457.2237 9582.5319 Loop time of 2662.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.574 hours/ns, 0.376 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1736 | 1736 | 1736 | 0.0 | 65.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32869 | 0.32869 | 0.32869 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 926.08 | 926.08 | 926.08 | 0.0 | 34.78 Other | | 0.09087 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49156e+06 ave 6.49156e+06 max 6.49156e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491558 Ave neighs/atom = 811.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.864986000959, Press = 100.091712029239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -1612141.3 -69909.063 -1620923 -70289.874 368.30631 368.30631 47431.443 47431.443 9457.2237 9582.5319 133000 -1611960 -69901.202 -1620706.8 -70280.499 366.84187 366.84187 47422.984 47422.984 -10224.165 -10359.636 Loop time of 2657.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 738.061 hours/ns, 0.376 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1738.9 | 1738.9 | 1738.9 | 0.0 | 65.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26653 | 0.26653 | 0.26653 | 0.0 | 0.01 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 917.76 | 917.76 | 917.76 | 0.0 | 34.54 Other | | 0.1076 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49178e+06 ave 6.49178e+06 max 6.49178e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491782 Ave neighs/atom = 811.473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.773210224041, Press = 103.881720932758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -1611960 -69901.202 -1620706.8 -70280.499 366.84187 366.84187 47422.984 47422.984 -10224.165 -10359.636 134000 -1612153.8 -69909.606 -1620962.5 -70291.588 369.43839 369.43839 47427.001 47427.001 27708.546 28075.684 Loop time of 2644.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.602 hours/ns, 0.378 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1725.8 | 1725.8 | 1725.8 | 0.0 | 65.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28352 | 0.28352 | 0.28352 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 918.4 | 918.4 | 918.4 | 0.0 | 34.73 Other | | 0.08255 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49281e+06 ave 6.49281e+06 max 6.49281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492807 Ave neighs/atom = 811.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.669430003793, Press = 94.669184650216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -1612153.8 -69909.606 -1620962.5 -70291.588 369.43839 369.43839 47427.001 47427.001 27708.546 28075.684 135000 -1612206.5 -69911.89 -1620990.5 -70292.8 368.40204 368.40204 47427.524 47427.524 -8193.7546 -8302.3218 Loop time of 2639.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 733.127 hours/ns, 0.379 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1727.9 | 1727.9 | 1727.9 | 0.0 | 65.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29308 | 0.29308 | 0.29308 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 910.96 | 910.96 | 910.96 | 0.0 | 34.52 Other | | 0.08178 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491845 Ave neighs/atom = 811.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.568425072567, Press = 103.823355015474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -1612206.5 -69911.89 -1620990.5 -70292.8 368.40204 368.40204 47427.524 47427.524 -8193.7546 -8302.3218 136000 -1612345.4 -69917.911 -1621089.1 -70297.074 366.7123 366.7123 47425.135 47425.135 15840.089 16049.97 Loop time of 2684.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 745.805 hours/ns, 0.372 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1751.9 | 1751.9 | 1751.9 | 0.0 | 65.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3313 | 0.3313 | 0.3313 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 932.59 | 932.59 | 932.59 | 0.0 | 34.73 Other | | 0.07298 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491841 Ave neighs/atom = 811.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.477430411466, Press = 104.272834770607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -1612345.4 -69917.911 -1621089.1 -70297.074 366.7123 366.7123 47425.135 47425.135 15840.089 16049.97 137000 -1612168.4 -69910.238 -1620948.6 -70290.985 368.24427 368.24427 47440.439 47440.439 -7064.4899 -7158.0944 Loop time of 2417.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 671.553 hours/ns, 0.414 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1579.9 | 1579.9 | 1579.9 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28341 | 0.28341 | 0.28341 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 837.36 | 837.36 | 837.36 | 0.0 | 34.64 Other | | 0.0685 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49167e+06 ave 6.49167e+06 max 6.49167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491666 Ave neighs/atom = 811.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.377937164149, Press = 105.334878424607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -1612168.4 -69910.238 -1620948.6 -70290.985 368.24427 368.24427 47440.439 47440.439 -7064.4899 -7158.0944 138000 -1612276.3 -69914.916 -1621129.8 -70298.841 371.31829 371.31829 47439.144 47439.144 -17980.207 -18218.445 Loop time of 2277.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 632.549 hours/ns, 0.439 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1485.1 | 1485.1 | 1485.1 | 0.0 | 65.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27467 | 0.27467 | 0.27467 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 791.74 | 791.74 | 791.74 | 0.0 | 34.77 Other | | 0.06993 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49015e+06 ave 6.49015e+06 max 6.49015e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490154 Ave neighs/atom = 811.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.297932736375, Press = 99.3847711036709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -1612276.3 -69914.916 -1621129.8 -70298.841 371.31829 371.31829 47439.144 47439.144 -17980.207 -18218.445 139000 -1611782 -69893.483 -1620795.4 -70284.341 378.02373 378.02373 47419.513 47419.513 23145.677 23452.357 Loop time of 2259.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 627.667 hours/ns, 0.443 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1476.8 | 1476.8 | 1476.8 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26669 | 0.26669 | 0.26669 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 782.48 | 782.48 | 782.48 | 0.0 | 34.63 Other | | 0.06953 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49059e+06 ave 6.49059e+06 max 6.49059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490586 Ave neighs/atom = 811.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.228865013445, Press = 96.3877850497255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -1611782 -69893.483 -1620795.4 -70284.341 378.02373 378.02373 47419.513 47419.513 23145.677 23452.357 140000 -1611999.7 -69902.921 -1620910.3 -70289.321 373.71107 373.71107 47435.146 47435.146 -11695.989 -11850.961 Loop time of 2263.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 628.843 hours/ns, 0.442 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1480.1 | 1480.1 | 1480.1 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26744 | 0.26744 | 0.26744 | 0.0 | 0.01 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 783.4 | 783.4 | 783.4 | 0.0 | 34.61 Other | | 0.06893 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49292e+06 ave 6.49292e+06 max 6.49292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492920 Ave neighs/atom = 811.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.159750030054, Press = 98.4080661262087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -1611999.7 -69902.921 -1620910.3 -70289.321 373.71107 373.71107 47435.146 47435.146 -11695.989 -11850.961 141000 -1612067 -69905.841 -1620955.4 -70291.278 372.78048 372.78048 47443.92 47443.92 16877.585 17101.213 Loop time of 2286.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 635.125 hours/ns, 0.437 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1493.4 | 1493.4 | 1493.4 | 0.0 | 65.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26934 | 0.26934 | 0.26934 | 0.0 | 0.01 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 792.67 | 792.67 | 792.67 | 0.0 | 34.67 Other | | 0.06982 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49064e+06 ave 6.49064e+06 max 6.49064e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490645 Ave neighs/atom = 811.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.087200833184, Press = 90.7731760535512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -1612067 -69905.841 -1620955.4 -70291.278 372.78048 372.78048 47443.92 47443.92 16877.585 17101.213 142000 -1612244.7 -69913.545 -1620998.2 -70293.132 367.12304 367.12304 47418.155 47418.155 24537.324 24862.444 Loop time of 2284.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 634.533 hours/ns, 0.438 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1488.6 | 1488.6 | 1488.6 | 0.0 | 65.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25544 | 0.25544 | 0.25544 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 795.41 | 795.41 | 795.41 | 0.0 | 34.82 Other | | 0.06651 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48995e+06 ave 6.48995e+06 max 6.48995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489947 Ave neighs/atom = 811.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.033841128236, Press = 90.7772306195752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -1612244.7 -69913.545 -1620998.2 -70293.132 367.12304 367.12304 47418.155 47418.155 24537.324 24862.444 143000 -1612030.1 -69904.241 -1620974.2 -70292.094 375.11644 375.11644 47426.401 47426.401 39881.053 40409.477 Loop time of 2292.53 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 636.813 hours/ns, 0.436 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1498.6 | 1498.6 | 1498.6 | 0.0 | 65.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26065 | 0.26065 | 0.26065 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 793.59 | 793.59 | 793.59 | 0.0 | 34.62 Other | | 0.06767 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49319e+06 ave 6.49319e+06 max 6.49319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493189 Ave neighs/atom = 811.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.969840568111, Press = 96.3388775231487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -1612030.1 -69904.241 -1620974.2 -70292.094 375.11644 375.11644 47426.401 47426.401 39881.053 40409.477 144000 -1611858.8 -69896.813 -1620749.5 -70282.351 372.87804 372.87804 47428.57 47428.57 -7390.582 -7488.5072 Loop time of 2300.54 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 639.038 hours/ns, 0.435 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1501.7 | 1501.7 | 1501.7 | 0.0 | 65.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26335 | 0.26335 | 0.26335 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 798.49 | 798.49 | 798.49 | 0.0 | 34.71 Other | | 0.06941 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49162e+06 ave 6.49162e+06 max 6.49162e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491615 Ave neighs/atom = 811.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.913507936949, Press = 86.2616417381393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -1611858.8 -69896.813 -1620749.5 -70282.351 372.87804 372.87804 47428.57 47428.57 -7390.582 -7488.5072 145000 -1611944.7 -69900.536 -1620777.5 -70283.565 370.45155 370.45155 47428.008 47428.008 17327.952 17557.547 Loop time of 2309.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 641.640 hours/ns, 0.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1507.5 | 1507.5 | 1507.5 | 0.0 | 65.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25892 | 0.25892 | 0.25892 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 802.12 | 802.12 | 802.12 | 0.0 | 34.73 Other | | 0.06838 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49196e+06 ave 6.49196e+06 max 6.49196e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491960 Ave neighs/atom = 811.495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.867360702384, Press = 82.5813120193228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -1611944.7 -69900.536 -1620777.5 -70283.565 370.45155 370.45155 47428.008 47428.008 17327.952 17557.547 146000 -1612084.4 -69906.597 -1620844.6 -70286.475 367.4042 367.4042 47442.288 47442.288 -18065.703 -18305.073 Loop time of 2317.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 643.855 hours/ns, 0.431 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1509.8 | 1509.8 | 1509.8 | 0.0 | 65.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27185 | 0.27185 | 0.27185 | 0.0 | 0.01 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 807.73 | 807.73 | 807.73 | 0.0 | 34.85 Other | | 0.07018 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49171e+06 ave 6.49171e+06 max 6.49171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491710 Ave neighs/atom = 811.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.82832476487, Press = 79.0691672538753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -1612084.4 -69906.597 -1620844.6 -70286.475 367.4042 367.4042 47442.288 47442.288 -18065.703 -18305.073 147000 -1612071.6 -69906.042 -1620961.5 -70291.541 372.84043 372.84043 47440.452 47440.452 -12076.535 -12236.549 Loop time of 2346.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.735 hours/ns, 0.426 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1528.4 | 1528.4 | 1528.4 | 0.0 | 65.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27585 | 0.27585 | 0.27585 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 817.46 | 817.46 | 817.46 | 0.0 | 34.84 Other | | 0.07315 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49053e+06 ave 6.49053e+06 max 6.49053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490527 Ave neighs/atom = 811.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.744605633246, Press = 79.4060335624141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -1612071.6 -69906.042 -1620961.5 -70291.541 372.84043 372.84043 47440.452 47440.452 -12076.535 -12236.549 148000 -1612254.3 -69913.961 -1620954.3 -70291.232 364.88273 364.88273 47439.113 47439.113 -15601.476 -15808.196 Loop time of 2344.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 651.234 hours/ns, 0.427 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1528.6 | 1528.6 | 1528.6 | 0.0 | 65.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2737 | 0.2737 | 0.2737 | 0.0 | 0.01 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 815.52 | 815.52 | 815.52 | 0.0 | 34.79 Other | | 0.07019 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4908e+06 ave 6.4908e+06 max 6.4908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490796 Ave neighs/atom = 811.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.672733949629, Press = 82.2975886698944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -1612254.3 -69913.961 -1620954.3 -70291.232 364.88273 364.88273 47439.113 47439.113 -15601.476 -15808.196 149000 -1612384.1 -69919.591 -1621104.1 -70297.728 365.72011 365.72011 47430.781 47430.781 -7817.3304 -7920.91 Loop time of 2342.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 650.784 hours/ns, 0.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1524.9 | 1524.9 | 1524.9 | 0.0 | 65.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26733 | 0.26733 | 0.26733 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 817.6 | 817.6 | 817.6 | 0.0 | 34.90 Other | | 0.07046 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49037e+06 ave 6.49037e+06 max 6.49037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490369 Ave neighs/atom = 811.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.578434893786, Press = 80.2305575933743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -1612384.1 -69919.591 -1621104.1 -70297.728 365.72011 365.72011 47430.781 47430.781 -7817.3304 -7920.91 150000 -1612195.3 -69911.405 -1620987.8 -70292.681 368.75679 368.75679 47427.615 47427.615 -2976.2819 -3015.7176 Loop time of 2353.45 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 653.736 hours/ns, 0.425 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1534.1 | 1534.1 | 1534.1 | 0.0 | 65.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26789 | 0.26789 | 0.26789 | 0.0 | 0.01 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 819 | 819 | 819 | 0.0 | 34.80 Other | | 0.0702 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49117e+06 ave 6.49117e+06 max 6.49117e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491169 Ave neighs/atom = 811.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.498595531101, Press = 89.012031434738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -1612195.3 -69911.405 -1620987.8 -70292.681 368.75679 368.75679 47427.615 47427.615 -2976.2819 -3015.7176 151000 -1612387.2 -69919.727 -1621128.7 -70298.795 366.62083 366.62083 47427.582 47427.582 18287.643 18529.954 Loop time of 2355.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 654.409 hours/ns, 0.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1538.6 | 1538.6 | 1538.6 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26719 | 0.26719 | 0.26719 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 816.91 | 816.91 | 816.91 | 0.0 | 34.68 Other | | 0.07022 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49184e+06 ave 6.49184e+06 max 6.49184e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491841 Ave neighs/atom = 811.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.414325674692, Press = 84.0445398574898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -1612387.2 -69919.727 -1621128.7 -70298.795 366.62083 366.62083 47427.582 47427.582 18287.643 18529.954 152000 -1611972.5 -69901.742 -1620930.2 -70290.186 375.68838 375.68838 47426.664 47426.664 -8957.0887 -9075.7701 Loop time of 2358.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.234 hours/ns, 0.424 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543.4 | 1543.4 | 1543.4 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26982 | 0.26982 | 0.26982 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 815.15 | 815.15 | 815.15 | 0.0 | 34.56 Other | | 0.07077 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49203e+06 ave 6.49203e+06 max 6.49203e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492033 Ave neighs/atom = 811.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.345511765156, Press = 80.1986384868466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -1611972.5 -69901.742 -1620930.2 -70290.186 375.68838 375.68838 47426.664 47426.664 -8957.0887 -9075.7701 153000 -1611765.9 -69892.786 -1620618.4 -70276.663 371.27208 371.27208 47433.844 47433.844 -9725.0735 -9853.9307 Loop time of 2364.65 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.848 hours/ns, 0.423 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1540.7 | 1540.7 | 1540.7 | 0.0 | 65.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27661 | 0.27661 | 0.27661 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 823.59 | 823.59 | 823.59 | 0.0 | 34.83 Other | | 0.07232 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4916e+06 ave 6.4916e+06 max 6.4916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491604 Ave neighs/atom = 811.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.324128993607, Press = 81.5834310717965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -1611765.9 -69892.786 -1620618.4 -70276.663 371.27208 371.27208 47433.844 47433.844 -9725.0735 -9853.9307 154000 -1612363.5 -69918.7 -1621155.2 -70299.942 368.72288 368.72288 47432.394 47432.394 6691.231 6779.8898 Loop time of 2377.47 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.409 hours/ns, 0.421 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1553.6 | 1553.6 | 1553.6 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26925 | 0.26925 | 0.26925 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 823.56 | 823.56 | 823.56 | 0.0 | 34.64 Other | | 0.07179 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49092e+06 ave 6.49092e+06 max 6.49092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490923 Ave neighs/atom = 811.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.272332005576, Press = 82.6324214277664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -1612363.5 -69918.7 -1621155.2 -70299.942 368.72288 368.72288 47432.394 47432.394 6691.231 6779.8898 155000 -1612106.2 -69907.54 -1620880.6 -70288.036 368.00167 368.00167 47429.364 47429.364 -15120.225 -15320.568 Loop time of 2385.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 662.718 hours/ns, 0.419 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1555.4 | 1555.4 | 1555.4 | 0.0 | 65.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26971 | 0.26971 | 0.26971 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 830.01 | 830.01 | 830.01 | 0.0 | 34.79 Other | | 0.07171 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49147e+06 ave 6.49147e+06 max 6.49147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491472 Ave neighs/atom = 811.434 Neighbor list builds = 0 Dangerous builds = 0