# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.653579071164131*${_u_distance} variable latticeconst_converted equal 5.653579071164131*1 lattice fcc ${latticeconst_converted} lattice fcc 5.65357907116413 Lattice spacing in x,y,z = 5.65358 5.65358 5.65358 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.5358 56.5358 56.5358) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00111818 secs variable mass_converted equal 83.798*${_u_mass} variable mass_converted equal 83.798*1 kim_interactions Kr #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958LowCutoff_Kr__MO_995724792024_004 pair_coeff * * Kr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 83.798 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 180705.100868827 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*${_u_distance}) variable V0_metal equal 180705.100868827/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 180705.100868827*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 180705.100868827 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_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/1 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 "333.15 - 0.2" variable T_up equal "333.15 + 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: 2000, page size: 100000 master list distance cutoff = 11.91 ghost atom cutoff = 11.91 binsize = 5.955, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.91 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.481 | 5.481 | 5.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -259.77786 -259.77786 -431.98687 -431.98687 333.15 333.15 180705.1 180705.1 1017.8986 1017.8986 1000 -91.510141 -91.510141 -253.90056 -253.90056 314.15527 314.15527 246255.53 246255.53 1495.7168 1495.7168 Loop time of 19.4471 on 1 procs for 1000 steps with 4000 atoms Performance: 4.443 ns/day, 5.402 hours/ns, 51.422 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.561 | 18.561 | 18.561 | 0.0 | 95.44 Neigh | 0.45833 | 0.45833 | 0.45833 | 0.0 | 2.36 Comm | 0.087524 | 0.087524 | 0.087524 | 0.0 | 0.45 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.29805 | 0.29805 | 0.29805 | 0.0 | 1.53 Other | | 0.0423 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6384 ave 6384 max 6384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460524 ave 460524 max 460524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460524 Ave neighs/atom = 115.131 Neighbor list builds = 14 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.866 | 5.866 | 5.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -91.510141 -91.510141 -253.90056 -253.90056 314.15527 314.15527 246255.53 246255.53 1495.7168 1495.7168 2000 -20.46451 -20.46451 -191.12327 -191.12327 330.15094 330.15094 320470.26 320470.26 744.24705 744.24705 Loop time of 14.6404 on 1 procs for 1000 steps with 4000 atoms Performance: 5.901 ns/day, 4.067 hours/ns, 68.304 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.895 | 13.895 | 13.895 | 0.0 | 94.91 Neigh | 0.34794 | 0.34794 | 0.34794 | 0.0 | 2.38 Comm | 0.077855 | 0.077855 | 0.077855 | 0.0 | 0.53 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28071 | 0.28071 | 0.28071 | 0.0 | 1.92 Other | | 0.03927 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350544 ave 350544 max 350544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350544 Ave neighs/atom = 87.636 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.869 | 5.869 | 5.869 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -20.46451 -20.46451 -191.12327 -191.12327 330.15094 330.15094 320470.26 320470.26 744.24705 744.24705 3000 15.989076 15.989076 -156.18769 -156.18769 333.08763 333.08763 390267.61 390267.61 483.87551 483.87551 Loop time of 12.4652 on 1 procs for 1000 steps with 4000 atoms Performance: 6.931 ns/day, 3.463 hours/ns, 80.223 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.82 | 11.82 | 11.82 | 0.0 | 94.82 Neigh | 0.2774 | 0.2774 | 0.2774 | 0.0 | 2.23 Comm | 0.060049 | 0.060049 | 0.060049 | 0.0 | 0.48 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.26946 | 0.26946 | 0.26946 | 0.0 | 2.16 Other | | 0.03853 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5446 ave 5446 max 5446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289522 ave 289522 max 289522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289522 Ave neighs/atom = 72.3805 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.872 | 5.872 | 5.872 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 15.989076 15.989076 -156.18769 -156.18769 333.08763 333.08763 390267.61 390267.61 483.87551 483.87551 4000 39.793052 39.793052 -130.27215 -130.27215 329.00266 329.00266 465363.31 465363.31 365.15137 365.15137 Loop time of 10.376 on 1 procs for 1000 steps with 4000 atoms Performance: 8.327 ns/day, 2.882 hours/ns, 96.377 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7214 | 9.7214 | 9.7214 | 0.0 | 93.69 Neigh | 0.26371 | 0.26371 | 0.26371 | 0.0 | 2.54 Comm | 0.056065 | 0.056065 | 0.056065 | 0.0 | 0.54 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.30926 | 0.30926 | 0.30926 | 0.0 | 2.98 Other | | 0.02547 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5048 ave 5048 max 5048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 242384 ave 242384 max 242384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 242384 Ave neighs/atom = 60.596 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.876 | 5.876 | 5.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 39.793052 39.793052 -130.27215 -130.27215 329.00266 329.00266 465363.31 465363.31 365.15137 365.15137 5000 58.942478 58.942478 -111.61462 -111.61462 329.95427 329.95427 550235.34 550235.34 262.31059 262.31059 Loop time of 9.70314 on 1 procs for 1000 steps with 4000 atoms Performance: 8.904 ns/day, 2.695 hours/ns, 103.059 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0007 | 9.0007 | 9.0007 | 0.0 | 92.76 Neigh | 0.26554 | 0.26554 | 0.26554 | 0.0 | 2.74 Comm | 0.053659 | 0.053659 | 0.053659 | 0.0 | 0.55 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.35125 | 0.35125 | 0.35125 | 0.0 | 3.62 Other | | 0.03195 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4701 ave 4701 max 4701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206170 ave 206170 max 206170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206170 Ave neighs/atom = 51.5425 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.042411649106, Press = 272.804140313491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.876 | 5.876 | 5.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 58.942478 58.942478 -111.61462 -111.61462 329.95427 329.95427 550235.34 550235.34 262.31059 262.31059 6000 75.757047 75.757047 -94.273233 -94.273233 328.93511 328.93511 648019.4 648019.4 231.5951 231.5951 Loop time of 8.60598 on 1 procs for 1000 steps with 4000 atoms Performance: 10.040 ns/day, 2.391 hours/ns, 116.198 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9299 | 7.9299 | 7.9299 | 0.0 | 92.14 Neigh | 0.26201 | 0.26201 | 0.26201 | 0.0 | 3.04 Comm | 0.050155 | 0.050155 | 0.050155 | 0.0 | 0.58 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.33764 | 0.33764 | 0.33764 | 0.0 | 3.92 Other | | 0.02624 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 176036 ave 176036 max 176036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 176036 Ave neighs/atom = 44.009 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.978714083932, Press = 263.529740300112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.88 | 5.88 | 5.88 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 75.757047 75.757047 -94.273233 -94.273233 328.93511 328.93511 648019.4 648019.4 231.5951 231.5951 7000 90.609713 90.609713 -80.570494 -80.570494 331.15972 331.15972 759666.93 759666.93 210.98311 210.98311 Loop time of 6.66879 on 1 procs for 1000 steps with 4000 atoms Performance: 12.956 ns/day, 1.852 hours/ns, 149.952 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1028 | 6.1028 | 6.1028 | 0.0 | 91.51 Neigh | 0.17355 | 0.17355 | 0.17355 | 0.0 | 2.60 Comm | 0.072542 | 0.072542 | 0.072542 | 0.0 | 1.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.28265 | 0.28265 | 0.28265 | 0.0 | 4.24 Other | | 0.03715 | | | 0.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4165 ave 4165 max 4165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 150114 ave 150114 max 150114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 150114 Ave neighs/atom = 37.5285 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.637832009871, Press = 240.778661653767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.885 | 5.885 | 5.885 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 90.609713 90.609713 -80.570494 -80.570494 331.15972 331.15972 759666.93 759666.93 210.98311 210.98311 8000 103.28611 103.28611 -70.655006 -70.655006 336.50088 336.50088 892043.99 892043.99 168.05518 168.05518 Loop time of 6.12877 on 1 procs for 1000 steps with 4000 atoms Performance: 14.097 ns/day, 1.702 hours/ns, 163.165 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5317 | 5.5317 | 5.5317 | 0.0 | 90.26 Neigh | 0.16319 | 0.16319 | 0.16319 | 0.0 | 2.66 Comm | 0.071773 | 0.071773 | 0.071773 | 0.0 | 1.17 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33648 | 0.33648 | 0.33648 | 0.0 | 5.49 Other | | 0.02562 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3945 ave 3945 max 3945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128488 ave 128488 max 128488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128488 Ave neighs/atom = 32.122 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.952131500816, Press = 223.867111787871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.891 | 5.891 | 5.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 103.28611 103.28611 -70.655006 -70.655006 336.50088 336.50088 892043.99 892043.99 168.05518 168.05518 9000 112.2752 112.2752 -60.967059 -60.967059 335.1489 335.1489 1048235.2 1048235.2 145.98257 145.98257 Loop time of 5.17342 on 1 procs for 1000 steps with 4000 atoms Performance: 16.701 ns/day, 1.437 hours/ns, 193.296 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6028 | 4.6028 | 4.6028 | 0.0 | 88.97 Neigh | 0.18357 | 0.18357 | 0.18357 | 0.0 | 3.55 Comm | 0.057548 | 0.057548 | 0.057548 | 0.0 | 1.11 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28949 | 0.28949 | 0.28949 | 0.0 | 5.60 Other | | 0.04 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3689 ave 3689 max 3689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110208 ave 110208 max 110208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110208 Ave neighs/atom = 27.552 Neighbor list builds = 14 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.028073003612, Press = 208.978924877447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 112.2752 112.2752 -60.967059 -60.967059 335.1489 335.1489 1048235.2 1048235.2 145.98257 145.98257 10000 117.29686 117.29686 -51.880097 -51.880097 327.2843 327.2843 1227742.7 1227742.7 125.58218 125.58218 Loop time of 4.67947 on 1 procs for 1000 steps with 4000 atoms Performance: 18.464 ns/day, 1.300 hours/ns, 213.699 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1038 | 4.1038 | 4.1038 | 0.0 | 87.70 Neigh | 0.18197 | 0.18197 | 0.18197 | 0.0 | 3.89 Comm | 0.042087 | 0.042087 | 0.042087 | 0.0 | 0.90 Output | 0.00011921 | 0.00011921 | 0.00011921 | 0.0 | 0.00 Modify | 0.31875 | 0.31875 | 0.31875 | 0.0 | 6.81 Other | | 0.0327 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3492 ave 3492 max 3492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 94174 ave 94174 max 94174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 94174 Ave neighs/atom = 23.5435 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.933557712467, Press = 194.644592293267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 117.29686 117.29686 -51.880097 -51.880097 327.2843 327.2843 1227742.7 1227742.7 125.58218 125.58218 11000 129.15884 129.15884 -45.361286 -45.361286 337.62103 337.62103 1441544 1441544 111.11077 111.11077 Loop time of 4.19691 on 1 procs for 1000 steps with 4000 atoms Performance: 20.587 ns/day, 1.166 hours/ns, 238.270 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6613 | 3.6613 | 3.6613 | 0.0 | 87.24 Neigh | 0.16303 | 0.16303 | 0.16303 | 0.0 | 3.88 Comm | 0.038956 | 0.038956 | 0.038956 | 0.0 | 0.93 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.31034 | 0.31034 | 0.31034 | 0.0 | 7.39 Other | | 0.02327 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3284 ave 3284 max 3284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 80596 ave 80596 max 80596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 80596 Ave neighs/atom = 20.149 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.011511377477, Press = 182.37024776809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.903 | 5.903 | 5.903 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 129.15884 129.15884 -45.361286 -45.361286 337.62103 337.62103 1441544 1441544 111.11077 111.11077 12000 133.82119 133.82119 -38.842487 -38.842487 334.02958 334.02958 1693317.3 1693317.3 96.638841 96.638841 Loop time of 3.4279 on 1 procs for 1000 steps with 4000 atoms Performance: 25.205 ns/day, 0.952 hours/ns, 291.724 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9346 | 2.9346 | 2.9346 | 0.0 | 85.61 Neigh | 0.14681 | 0.14681 | 0.14681 | 0.0 | 4.28 Comm | 0.037035 | 0.037035 | 0.037035 | 0.0 | 1.08 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28662 | 0.28662 | 0.28662 | 0.0 | 8.36 Other | | 0.02278 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 68624 ave 68624 max 68624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 68624 Ave neighs/atom = 17.156 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.855680341044, Press = 171.221768965154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.917 | 5.917 | 5.917 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 133.82119 133.82119 -38.842487 -38.842487 334.02958 334.02958 1693317.3 1693317.3 96.638841 96.638841 13000 137.96199 137.96199 -33.936924 -33.936924 332.55011 332.55011 1989004.9 1989004.9 81.837765 81.837765 Loop time of 3.01271 on 1 procs for 1000 steps with 4000 atoms Performance: 28.678 ns/day, 0.837 hours/ns, 331.927 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5466 | 2.5466 | 2.5466 | 0.0 | 84.53 Neigh | 0.11353 | 0.11353 | 0.11353 | 0.0 | 3.77 Comm | 0.048465 | 0.048465 | 0.048465 | 0.0 | 1.61 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.28185 | 0.28185 | 0.28185 | 0.0 | 9.36 Other | | 0.0222 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2897 ave 2897 max 2897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 58868 ave 58868 max 58868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 58868 Ave neighs/atom = 14.717 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.902238435977, Press = 161.025760381254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.925 | 5.925 | 5.925 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 137.96199 137.96199 -33.936924 -33.936924 332.55011 332.55011 1989004.9 1989004.9 81.837765 81.837765 14000 146.69799 146.69799 -28.674678 -28.674678 339.27031 339.27031 2340761 2340761 71.968468 71.968468 Loop time of 3.48793 on 1 procs for 1000 steps with 4000 atoms Performance: 24.771 ns/day, 0.969 hours/ns, 286.703 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8405 | 2.8405 | 2.8405 | 0.0 | 81.44 Neigh | 0.18504 | 0.18504 | 0.18504 | 0.0 | 5.31 Comm | 0.046434 | 0.046434 | 0.046434 | 0.0 | 1.33 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.37564 | 0.37564 | 0.37564 | 0.0 | 10.77 Other | | 0.04022 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2652 ave 2652 max 2652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50366 ave 50366 max 50366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50366 Ave neighs/atom = 12.5915 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.928569101271, Press = 151.843235198949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.934 | 5.934 | 5.934 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 146.69799 146.69799 -28.674678 -28.674678 339.27031 339.27031 2340761 2340761 71.968468 71.968468 15000 147.13977 147.13977 -24.853915 -24.853915 332.73345 332.73345 2754120.9 2754120.9 61.715795 61.715795 Loop time of 2.57518 on 1 procs for 1000 steps with 4000 atoms Performance: 33.551 ns/day, 0.715 hours/ns, 388.323 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1656 | 2.1656 | 2.1656 | 0.0 | 84.10 Neigh | 0.10293 | 0.10293 | 0.10293 | 0.0 | 4.00 Comm | 0.031841 | 0.031841 | 0.031841 | 0.0 | 1.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.25316 | 0.25316 | 0.25316 | 0.0 | 9.83 Other | | 0.02159 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2475 ave 2475 max 2475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42942 ave 42942 max 42942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42942 Ave neighs/atom = 10.7355 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.854075733543, Press = 143.354097063169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.943 | 5.943 | 5.943 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 147.13977 147.13977 -24.853915 -24.853915 332.73345 332.73345 2754120.9 2754120.9 61.715795 61.715795 16000 149.41536 149.41536 -21.521887 -21.521887 330.6897 330.6897 3237294.3 3237294.3 52.115201 52.115201 Loop time of 2.14412 on 1 procs for 1000 steps with 4000 atoms Performance: 40.296 ns/day, 0.596 hours/ns, 466.391 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7498 | 1.7498 | 1.7498 | 0.0 | 81.61 Neigh | 0.091201 | 0.091201 | 0.091201 | 0.0 | 4.25 Comm | 0.03042 | 0.03042 | 0.03042 | 0.0 | 1.42 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.25067 | 0.25067 | 0.25067 | 0.0 | 11.69 Other | | 0.02201 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2346 ave 2346 max 2346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36578 ave 36578 max 36578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36578 Ave neighs/atom = 9.1445 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.744493710961, Press = 135.502534379041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.953 | 5.953 | 5.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 149.41536 149.41536 -21.521887 -21.521887 330.6897 330.6897 3237294.3 3237294.3 52.115201 52.115201 17000 153.54322 153.54322 -18.645704 -18.645704 333.11115 333.11115 3809871.6 3809871.6 44.336445 44.336445 Loop time of 1.93179 on 1 procs for 1000 steps with 4000 atoms Performance: 44.725 ns/day, 0.537 hours/ns, 517.656 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5345 | 1.5345 | 1.5345 | 0.0 | 79.43 Neigh | 0.085242 | 0.085242 | 0.085242 | 0.0 | 4.41 Comm | 0.028559 | 0.028559 | 0.028559 | 0.0 | 1.48 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.26201 | 0.26201 | 0.26201 | 0.0 | 13.56 Other | | 0.02143 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2169 ave 2169 max 2169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31064 ave 31064 max 31064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31064 Ave neighs/atom = 7.766 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.658344246028, Press = 128.32281567618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.975 | 5.975 | 5.975 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 153.54322 153.54322 -18.645704 -18.645704 333.11115 333.11115 3809871.6 3809871.6 44.336445 44.336445 18000 157.10443 157.10443 -15.27455 -15.27455 333.47883 333.47883 4480240.9 4480240.9 39.417796 39.417796 Loop time of 2.05236 on 1 procs for 1000 steps with 4000 atoms Performance: 42.098 ns/day, 0.570 hours/ns, 487.243 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6392 | 1.6392 | 1.6392 | 0.0 | 79.87 Neigh | 0.085726 | 0.085726 | 0.085726 | 0.0 | 4.18 Comm | 0.027957 | 0.027957 | 0.027957 | 0.0 | 1.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.27722 | 0.27722 | 0.27722 | 0.0 | 13.51 Other | | 0.02218 | | | 1.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2034 ave 2034 max 2034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26510 ave 26510 max 26510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26510 Ave neighs/atom = 6.6275 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.580698435144, Press = 121.683655026112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.987 | 5.987 | 5.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 157.10443 157.10443 -15.27455 -15.27455 333.47883 333.47883 4480240.9 4480240.9 39.417796 39.417796 19000 161.37693 161.37693 -12.827577 -12.827577 337.01042 337.01042 5278273.7 5278273.7 33.958491 33.958491 Loop time of 1.92117 on 1 procs for 1000 steps with 4000 atoms Performance: 44.973 ns/day, 0.534 hours/ns, 520.516 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4381 | 1.4381 | 1.4381 | 0.0 | 74.86 Neigh | 0.10857 | 0.10857 | 0.10857 | 0.0 | 5.65 Comm | 0.039855 | 0.039855 | 0.039855 | 0.0 | 2.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.29758 | 0.29758 | 0.29758 | 0.0 | 15.49 Other | | 0.03698 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1900 ave 1900 max 1900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22522 ave 22522 max 22522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22522 Ave neighs/atom = 5.6305 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.594153459774, Press = 115.604728041758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.013 | 6.013 | 6.013 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 161.37693 161.37693 -12.827577 -12.827577 337.01042 337.01042 5278273.7 5278273.7 33.958491 33.958491 20000 158.02245 158.02245 -11.107364 -11.107364 327.1931 327.1931 6221720.3 6221720.3 27.710399 27.710399 Loop time of 1.82978 on 1 procs for 1000 steps with 4000 atoms Performance: 47.219 ns/day, 0.508 hours/ns, 546.514 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3875 | 1.3875 | 1.3875 | 0.0 | 75.83 Neigh | 0.081477 | 0.081477 | 0.081477 | 0.0 | 4.45 Comm | 0.02448 | 0.02448 | 0.02448 | 0.0 | 1.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.31588 | 0.31588 | 0.31588 | 0.0 | 17.26 Other | | 0.02042 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1775 ave 1775 max 1775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19144 ave 19144 max 19144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19144 Ave neighs/atom = 4.786 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.620188247841, Press = 109.99095532841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.028 | 6.028 | 6.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 158.02245 158.02245 -11.107364 -11.107364 327.1931 327.1931 6221720.3 6221720.3 27.710399 27.710399 21000 163.00603 163.00603 -9.5966383 -9.5966383 333.91157 333.91157 7321985.3 7321985.3 24.050119 24.050119 Loop time of 2.17316 on 1 procs for 1000 steps with 4000 atoms Performance: 39.758 ns/day, 0.604 hours/ns, 460.159 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5677 | 1.5677 | 1.5677 | 0.0 | 72.14 Neigh | 0.085762 | 0.085762 | 0.085762 | 0.0 | 3.95 Comm | 0.049671 | 0.049671 | 0.049671 | 0.0 | 2.29 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.43684 | 0.43684 | 0.43684 | 0.0 | 20.10 Other | | 0.03316 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1671 ave 1671 max 1671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16280 ave 16280 max 16280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16280 Ave neighs/atom = 4.07 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.675346256478, Press = 104.775742913671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.059 | 6.059 | 6.059 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 163.00603 163.00603 -9.5966383 -9.5966383 333.91157 333.91157 7321985.3 7321985.3 24.050119 24.050119 22000 162.74308 162.74308 -8.0930018 -8.0930018 330.49399 330.49399 8627011.9 8627011.9 20.778455 20.778455 Loop time of 1.91555 on 1 procs for 1000 steps with 4000 atoms Performance: 45.105 ns/day, 0.532 hours/ns, 522.044 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.316 | 1.316 | 1.316 | 0.0 | 68.70 Neigh | 0.093637 | 0.093637 | 0.093637 | 0.0 | 4.89 Comm | 0.048196 | 0.048196 | 0.048196 | 0.0 | 2.52 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.43759 | 0.43759 | 0.43759 | 0.0 | 22.84 Other | | 0.02012 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1583 ave 1583 max 1583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13874 ave 13874 max 13874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13874 Ave neighs/atom = 3.4685 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.648481775403, Press = 99.9621087974288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.094 | 6.094 | 6.094 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 162.74308 162.74308 -8.0930018 -8.0930018 330.49399 330.49399 8627011.9 8627011.9 20.778455 20.778455 23000 164.47602 164.47602 -7.1001575 -7.1001575 331.92575 331.92575 10159632 10159632 17.552822 17.552822 Loop time of 1.41918 on 1 procs for 1000 steps with 4000 atoms Performance: 60.880 ns/day, 0.394 hours/ns, 704.630 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.99296 | 0.99296 | 0.99296 | 0.0 | 69.97 Neigh | 0.084011 | 0.084011 | 0.084011 | 0.0 | 5.92 Comm | 0.034882 | 0.034882 | 0.034882 | 0.0 | 2.46 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.28721 | 0.28721 | 0.28721 | 0.0 | 20.24 Other | | 0.02007 | | | 1.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1497 ave 1497 max 1497 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11656 ave 11656 max 11656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11656 Ave neighs/atom = 2.914 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.667579386609, Press = 95.4941673804057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.133 | 6.133 | 6.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 164.47602 164.47602 -7.1001575 -7.1001575 331.92575 331.92575 10159632 10159632 17.552822 17.552822 24000 165.72953 165.72953 -6.254072 -6.254072 332.71395 332.71395 11960451 11960451 14.93651 14.93651 Loop time of 1.30016 on 1 procs for 1000 steps with 4000 atoms Performance: 66.453 ns/day, 0.361 hours/ns, 769.136 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.89769 | 0.89769 | 0.89769 | 0.0 | 69.04 Neigh | 0.070883 | 0.070883 | 0.070883 | 0.0 | 5.45 Comm | 0.024125 | 0.024125 | 0.024125 | 0.0 | 1.86 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.28512 | 0.28512 | 0.28512 | 0.0 | 21.93 Other | | 0.02229 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1421 ave 1421 max 1421 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10026 ave 10026 max 10026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10026 Ave neighs/atom = 2.5065 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.698911525502, Press = 91.344710176407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.175 | 6.175 | 6.175 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 165.72953 165.72953 -6.254072 -6.254072 332.71395 332.71395 11960451 11960451 14.93651 14.93651 25000 168.75174 168.75174 -5.0485342 -5.0485342 336.22841 336.22841 14086904 14086904 12.935059 12.935059 Loop time of 1.46268 on 1 procs for 1000 steps with 4000 atoms Performance: 59.069 ns/day, 0.406 hours/ns, 683.675 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.963 | 0.963 | 0.963 | 0.0 | 65.84 Neigh | 0.11089 | 0.11089 | 0.11089 | 0.0 | 7.58 Comm | 0.020644 | 0.020644 | 0.020644 | 0.0 | 1.41 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.3411 | 0.3411 | 0.3411 | 0.0 | 23.32 Other | | 0.027 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1346 ave 1346 max 1346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8588 ave 8588 max 8588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8588 Ave neighs/atom = 2.147 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.681678716152, Press = 87.4926758546436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.221 | 6.221 | 6.221 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 168.75174 168.75174 -5.0485342 -5.0485342 336.22841 336.22841 14086904 14086904 12.935059 12.935059 26000 170.35526 170.35526 -4.1882914 -4.1882914 337.66633 337.66633 16577148 16577148 11.071533 11.071533 Loop time of 1.22444 on 1 procs for 1000 steps with 4000 atoms Performance: 70.563 ns/day, 0.340 hours/ns, 816.698 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8169 | 0.8169 | 0.8169 | 0.0 | 66.72 Neigh | 0.08093 | 0.08093 | 0.08093 | 0.0 | 6.61 Comm | 0.01969 | 0.01969 | 0.01969 | 0.0 | 1.61 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27492 | 0.27492 | 0.27492 | 0.0 | 22.45 Other | | 0.03196 | | | 2.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1269 ave 1269 max 1269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7336 ave 7336 max 7336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7336 Ave neighs/atom = 1.834 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.709472286664, Press = 83.9052592741101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.272 | 6.272 | 6.272 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 170.35526 170.35526 -4.1882914 -4.1882914 337.66633 337.66633 16577148 16577148 11.071533 11.071533 27000 164.57628 164.57628 -3.9474788 -3.9474788 326.02065 326.02065 19508070 19508070 9.0626196 9.0626196 Loop time of 1.31459 on 1 procs for 1000 steps with 4000 atoms Performance: 65.724 ns/day, 0.365 hours/ns, 760.693 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84663 | 0.84663 | 0.84663 | 0.0 | 64.40 Neigh | 0.080338 | 0.080338 | 0.080338 | 0.0 | 6.11 Comm | 0.032509 | 0.032509 | 0.032509 | 0.0 | 2.47 Output | 8.7976e-05 | 8.7976e-05 | 8.7976e-05 | 0.0 | 0.01 Modify | 0.308 | 0.308 | 0.308 | 0.0 | 23.43 Other | | 0.04702 | | | 3.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1202 ave 1202 max 1202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6242 ave 6242 max 6242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6242 Ave neighs/atom = 1.5605 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.682941392776, Press = 80.5639012143978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.356 | 6.356 | 6.356 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 164.57628 164.57628 -3.9474788 -3.9474788 326.02065 326.02065 19508070 19508070 9.0626196 9.0626196 28000 169.77111 169.77111 -3.3125129 -3.3125129 334.84201 334.84201 22940139 22940139 7.9177938 7.9177938 Loop time of 1.05533 on 1 procs for 1000 steps with 4000 atoms Performance: 81.870 ns/day, 0.293 hours/ns, 947.573 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67624 | 0.67624 | 0.67624 | 0.0 | 64.08 Neigh | 0.069909 | 0.069909 | 0.069909 | 0.0 | 6.62 Comm | 0.018402 | 0.018402 | 0.018402 | 0.0 | 1.74 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.01 Modify | 0.27066 | 0.27066 | 0.27066 | 0.0 | 25.65 Other | | 0.02005 | | | 1.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1127 ave 1127 max 1127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5246 ave 5246 max 5246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5246 Ave neighs/atom = 1.3115 Neighbor list builds = 29 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.618783846682, Press = 77.4465140680049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.418 | 6.418 | 6.418 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 169.77111 169.77111 -3.3125129 -3.3125129 334.84201 334.84201 22940139 22940139 7.9177938 7.9177938 29000 169.99245 169.99245 -2.7808342 -2.7808342 334.24163 334.24163 26964536 26964536 6.768444 6.768444 Loop time of 0.971189 on 1 procs for 1000 steps with 4000 atoms Performance: 88.963 ns/day, 0.270 hours/ns, 1029.666 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59827 | 0.59827 | 0.59827 | 0.0 | 61.60 Neigh | 0.071841 | 0.071841 | 0.071841 | 0.0 | 7.40 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 1.98 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26194 | 0.26194 | 0.26194 | 0.0 | 26.97 Other | | 0.01983 | | | 2.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1087 ave 1087 max 1087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4398 ave 4398 max 4398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4398 Ave neighs/atom = 1.0995 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.608024468376, Press = 74.5344691794711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.52 | 6.52 | 6.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 169.99245 169.99245 -2.7808342 -2.7808342 334.24163 334.24163 26964536 26964536 6.768444 6.768444 30000 171.74493 171.74493 -2.5199327 -2.5199327 337.12719 337.12719 31691016 31691016 5.7944286 5.7944286 Loop time of 0.949246 on 1 procs for 1000 steps with 4000 atoms Performance: 91.020 ns/day, 0.264 hours/ns, 1053.468 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5799 | 0.5799 | 0.5799 | 0.0 | 61.09 Neigh | 0.07804 | 0.07804 | 0.07804 | 0.0 | 8.22 Comm | 0.017357 | 0.017357 | 0.017357 | 0.0 | 1.83 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.01 Modify | 0.25533 | 0.25533 | 0.25533 | 0.0 | 26.90 Other | | 0.01855 | | | 1.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3852 ave 3852 max 3852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3852 Ave neighs/atom = 0.963 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.633867520506, Press = 71.8120694298062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.633 | 6.633 | 6.633 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 171.74493 171.74493 -2.5199327 -2.5199327 337.12719 337.12719 31691016 31691016 5.7944286 5.7944286 31000 167.71104 167.71104 -2.3432739 -2.3432739 328.9816 328.9816 37275319 37275319 4.8206238 4.8206238 Loop time of 1.1603 on 1 procs for 1000 steps with 4000 atoms Performance: 74.464 ns/day, 0.322 hours/ns, 861.847 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66773 | 0.66773 | 0.66773 | 0.0 | 57.55 Neigh | 0.11093 | 0.11093 | 0.11093 | 0.0 | 9.56 Comm | 0.029324 | 0.029324 | 0.029324 | 0.0 | 2.53 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.33426 | 0.33426 | 0.33426 | 0.0 | 28.81 Other | | 0.01802 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3360 ave 3360 max 3360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3360 Ave neighs/atom = 0.84 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.685529716916, Press = 69.2649642144125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.759 | 6.759 | 6.759 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 167.71104 167.71104 -2.3432739 -2.3432739 328.9816 328.9816 37275319 37275319 4.8206238 4.8206238 32000 166.05839 166.05839 -1.9517081 -1.9517081 325.02693 325.02693 43792254 43792254 4.0400228 4.0400228 Loop time of 1.213 on 1 procs for 1000 steps with 4000 atoms Performance: 71.228 ns/day, 0.337 hours/ns, 824.404 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63465 | 0.63465 | 0.63465 | 0.0 | 52.32 Neigh | 0.12822 | 0.12822 | 0.12822 | 0.0 | 10.57 Comm | 0.015494 | 0.015494 | 0.015494 | 0.0 | 1.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41653 | 0.41653 | 0.41653 | 0.0 | 34.34 Other | | 0.01806 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 890 ave 890 max 890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2772 ave 2772 max 2772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2772 Ave neighs/atom = 0.693 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.676774078407, Press = 66.8753964318535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.898 | 6.898 | 6.898 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 166.05839 166.05839 -1.9517081 -1.9517081 325.02693 325.02693 43792254 43792254 4.0400228 4.0400228 33000 168.52885 168.52885 -1.3583709 -1.3583709 328.65836 328.65836 51444220 51444220 3.5307682 3.5307682 Loop time of 0.951865 on 1 procs for 1000 steps with 4000 atoms Performance: 90.769 ns/day, 0.264 hours/ns, 1050.569 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55398 | 0.55398 | 0.55398 | 0.0 | 58.20 Neigh | 0.078533 | 0.078533 | 0.078533 | 0.0 | 8.25 Comm | 0.01535 | 0.01535 | 0.01535 | 0.0 | 1.61 Output | 0.00012493 | 0.00012493 | 0.00012493 | 0.0 | 0.01 Modify | 0.28558 | 0.28558 | 0.28558 | 0.0 | 30.00 Other | | 0.0183 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 837 ave 837 max 837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2422 ave 2422 max 2422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2422 Ave neighs/atom = 0.6055 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.701884376625, Press = 64.632546405599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.049 | 7.049 | 7.049 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 168.52885 168.52885 -1.3583709 -1.3583709 328.65836 328.65836 51444220 51444220 3.5307682 3.5307682 34000 169.81865 169.81865 -1.1778515 -1.1778515 330.80434 330.80434 60426146 60426146 3.0203421 3.0203421 Loop time of 1.03425 on 1 procs for 1000 steps with 4000 atoms Performance: 83.539 ns/day, 0.287 hours/ns, 966.883 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57143 | 0.57143 | 0.57143 | 0.0 | 55.25 Neigh | 0.11149 | 0.11149 | 0.11149 | 0.0 | 10.78 Comm | 0.01518 | 0.01518 | 0.01518 | 0.0 | 1.47 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30369 | 0.30369 | 0.30369 | 0.0 | 29.36 Other | | 0.03241 | | | 3.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 787 ave 787 max 787 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2078 ave 2078 max 2078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2078 Ave neighs/atom = 0.5195 Neighbor list builds = 37 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.725686825106, Press = 62.5244714917256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.215 | 7.215 | 7.215 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 169.81865 169.81865 -1.1778515 -1.1778515 330.80434 330.80434 60426146 60426146 3.0203421 3.0203421 35000 172.32529 172.32529 -0.98962283 -0.98962283 335.28946 335.28946 70927760 70927760 2.6169946 2.6169946 Loop time of 1.11834 on 1 procs for 1000 steps with 4000 atoms Performance: 77.258 ns/day, 0.311 hours/ns, 894.185 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57831 | 0.57831 | 0.57831 | 0.0 | 51.71 Neigh | 0.15593 | 0.15593 | 0.15593 | 0.0 | 13.94 Comm | 0.014271 | 0.014271 | 0.014271 | 0.0 | 1.28 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.35186 | 0.35186 | 0.35186 | 0.0 | 31.46 Other | | 0.01792 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 748 ave 748 max 748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1782 ave 1782 max 1782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1782 Ave neighs/atom = 0.4455 Neighbor list builds = 39 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.738246542821, Press = 60.5399969026891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.459 | 7.459 | 7.459 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 172.32529 172.32529 -0.98962283 -0.98962283 335.28946 335.28946 70927760 70927760 2.6169946 2.6169946 36000 174.07631 174.07631 -0.90719778 -0.90719778 338.51746 338.51746 83235308 83235308 2.2263756 2.2263756 Loop time of 1.21537 on 1 procs for 1000 steps with 4000 atoms Performance: 71.090 ns/day, 0.338 hours/ns, 822.796 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56031 | 0.56031 | 0.56031 | 0.0 | 46.10 Neigh | 0.16896 | 0.16896 | 0.16896 | 0.0 | 13.90 Comm | 0.015131 | 0.015131 | 0.015131 | 0.0 | 1.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.4345 | 0.4345 | 0.4345 | 0.0 | 35.75 Other | | 0.03642 | | | 3.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 713 ave 713 max 713 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1554 ave 1554 max 1554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1554 Ave neighs/atom = 0.3885 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.745957310287, Press = 58.6698717760909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.731 | 7.731 | 7.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 174.07631 174.07631 -0.90719778 -0.90719778 338.51746 338.51746 83235308 83235308 2.2263756 2.2263756 37000 166.23971 166.23971 -0.76998516 -0.76998516 323.09159 323.09159 97654296 97654296 1.8228088 1.8228088 Loop time of 1.22977 on 1 procs for 1000 steps with 4000 atoms Performance: 70.257 ns/day, 0.342 hours/ns, 813.159 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62507 | 0.62507 | 0.62507 | 0.0 | 50.83 Neigh | 0.13233 | 0.13233 | 0.13233 | 0.0 | 10.76 Comm | 0.015683 | 0.015683 | 0.015683 | 0.0 | 1.28 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.43947 | 0.43947 | 0.43947 | 0.0 | 35.74 Other | | 0.01718 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 650 ave 650 max 650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1302 Ave neighs/atom = 0.3255 Neighbor list builds = 43 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.738889647813, Press = 56.9053380684012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.031 | 8.031 | 8.031 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 166.23971 166.23971 -0.76998516 -0.76998516 323.09159 323.09159 97654296 97654296 1.8228088 1.8228088 38000 170.91534 170.91534 -0.51125011 -0.51125011 331.63636 331.63636 1.144874e+08 1.144874e+08 1.6020996 1.6020996 Loop time of 1.18013 on 1 procs for 1000 steps with 4000 atoms Performance: 73.212 ns/day, 0.328 hours/ns, 847.361 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57016 | 0.57016 | 0.57016 | 0.0 | 48.31 Neigh | 0.166 | 0.166 | 0.166 | 0.0 | 14.07 Comm | 0.027091 | 0.027091 | 0.027091 | 0.0 | 2.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.39023 | 0.39023 | 0.39023 | 0.0 | 33.07 Other | | 0.02662 | | | 2.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 613 ave 613 max 613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1088 ave 1088 max 1088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1088 Ave neighs/atom = 0.272 Neighbor list builds = 45 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.694937738476, Press = 55.2383339444663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.362 | 8.362 | 8.362 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 170.91534 170.91534 -0.51125011 -0.51125011 331.63636 331.63636 1.144874e+08 1.144874e+08 1.6020996 1.6020996 39000 171.68504 171.68504 -0.3821147 -0.3821147 332.87558 332.87558 1.3427171e+08 1.3427171e+08 1.3692521 1.3692521 Loop time of 1.13801 on 1 procs for 1000 steps with 4000 atoms Performance: 75.922 ns/day, 0.316 hours/ns, 878.725 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53727 | 0.53727 | 0.53727 | 0.0 | 47.21 Neigh | 0.1861 | 0.1861 | 0.1861 | 0.0 | 16.35 Comm | 0.013006 | 0.013006 | 0.013006 | 0.0 | 1.14 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.3849 | 0.3849 | 0.3849 | 0.0 | 33.82 Other | | 0.01669 | | | 1.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 595 ave 595 max 595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 870 ave 870 max 870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 870 Ave neighs/atom = 0.2175 Neighbor list builds = 47 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.69816587691, Press = 53.661851842429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.725 | 8.725 | 8.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 171.68504 171.68504 -0.3821147 -0.3821147 332.87558 332.87558 1.3427171e+08 1.3427171e+08 1.3692521 1.3692521 40000 172.23503 172.23503 -0.480263 -0.480263 334.12946 334.12946 1.5743121e+08 1.5743121e+08 1.1720166 1.1720166 Loop time of 0.929919 on 1 procs for 1000 steps with 4000 atoms Performance: 92.911 ns/day, 0.258 hours/ns, 1075.362 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43728 | 0.43728 | 0.43728 | 0.0 | 47.02 Neigh | 0.16969 | 0.16969 | 0.16969 | 0.0 | 18.25 Comm | 0.016302 | 0.016302 | 0.016302 | 0.0 | 1.75 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.29003 | 0.29003 | 0.29003 | 0.0 | 31.19 Other | | 0.01658 | | | 1.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 573 ave 573 max 573 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 734 ave 734 max 734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 734 Ave neighs/atom = 0.1835 Neighbor list builds = 50 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.716179737676, Press = 52.1690053012675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 172.23503 172.23503 -0.480263 -0.480263 334.12946 334.12946 1.5743121e+08 1.5743121e+08 1.1720166 1.1720166 41000 173.32077 173.32077 -0.37532298 -0.37532298 336.02688 336.02688 1.8445984e+08 1.8445984e+08 1.0071381 1.0071381 Loop time of 1.18857 on 1 procs for 1000 steps with 4000 atoms Performance: 72.692 ns/day, 0.330 hours/ns, 841.344 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52823 | 0.52823 | 0.52823 | 0.0 | 44.44 Neigh | 0.21136 | 0.21136 | 0.21136 | 0.0 | 17.78 Comm | 0.04109 | 0.04109 | 0.04109 | 0.0 | 3.46 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39197 | 0.39197 | 0.39197 | 0.0 | 32.98 Other | | 0.01588 | | | 1.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 546 ave 546 max 546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 690 ave 690 max 690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 690 Ave neighs/atom = 0.1725 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 184459843.651855 A^3 has become larger than 180705100.868827 A^3. Aborting calculation. Total wall time: 0:02:31