# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.253563612699509*${_u_distance} variable latticeconst_converted equal 5.253563612699509*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25356361269951 Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5356 52.5356 52.5356) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00103402 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 kim_interactions Ar #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_004 pair_coeff * * Ar #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144997.99128488 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144997.99128488*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144997.99128488 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_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 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 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "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: 2000, page size: 100000 master list distance cutoff = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.37 | 5.37 | 5.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -219.68009 -219.68009 -371.21264 -371.21264 293.15 293.15 144997.99 144997.99 1116.254 1116.254 1000 -60.903405 -60.903405 -203.58774 -203.58774 276.03253 276.03253 196721.68 196721.68 1641.9833 1641.9833 Loop time of 15.5977 on 1 procs for 1000 steps with 4000 atoms Performance: 5.539 ns/day, 4.333 hours/ns, 64.112 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.792 | 14.792 | 14.792 | 0.0 | 94.84 Neigh | 0.38051 | 0.38051 | 0.38051 | 0.0 | 2.44 Comm | 0.058225 | 0.058225 | 0.058225 | 0.0 | 0.37 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.34227 | 0.34227 | 0.34227 | 0.0 | 2.19 Other | | 0.02425 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5830 ave 5830 max 5830 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: 350168 ave 350168 max 350168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350168 Ave neighs/atom = 87.542 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.373 | 5.373 | 5.373 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -60.903405 -60.903405 -203.58774 -203.58774 276.03253 276.03253 196721.68 196721.68 1641.9833 1641.9833 2000 -1.9517748 -1.9517748 -152.25797 -152.25797 290.77752 290.77752 256681.93 256681.93 854.495 854.495 Loop time of 11.3672 on 1 procs for 1000 steps with 4000 atoms Performance: 7.601 ns/day, 3.158 hours/ns, 87.973 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.645 | 10.645 | 10.645 | 0.0 | 93.65 Neigh | 0.32467 | 0.32467 | 0.32467 | 0.0 | 2.86 Comm | 0.056756 | 0.056756 | 0.056756 | 0.0 | 0.50 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.31687 | 0.31687 | 0.31687 | 0.0 | 2.79 Other | | 0.02352 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5246 ave 5246 max 5246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269768 ave 269768 max 269768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269768 Ave neighs/atom = 67.442 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.377 | 5.377 | 5.377 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1.9517748 -1.9517748 -152.25797 -152.25797 290.77752 290.77752 256681.93 256681.93 854.495 854.495 3000 27.316827 27.316827 -124.47617 -124.47617 293.65384 293.65384 315516.82 315516.82 533.1974 533.1974 Loop time of 8.8466 on 1 procs for 1000 steps with 4000 atoms Performance: 9.766 ns/day, 2.457 hours/ns, 113.038 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1633 | 8.1633 | 8.1633 | 0.0 | 92.28 Neigh | 0.27262 | 0.27262 | 0.27262 | 0.0 | 3.08 Comm | 0.076877 | 0.076877 | 0.076877 | 0.0 | 0.87 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.31039 | 0.31039 | 0.31039 | 0.0 | 3.51 Other | | 0.02332 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4861 ave 4861 max 4861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 219690 ave 219690 max 219690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 219690 Ave neighs/atom = 54.9225 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.381 | 5.381 | 5.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 27.316827 27.316827 -124.47617 -124.47617 293.65384 293.65384 315516.82 315516.82 533.1974 533.1974 4000 47.059201 47.059201 -104.35669 -104.35669 292.92431 292.92431 377457.24 377457.24 413.63844 413.63844 Loop time of 10.2506 on 1 procs for 1000 steps with 4000 atoms Performance: 8.429 ns/day, 2.847 hours/ns, 97.556 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5243 | 9.5243 | 9.5243 | 0.0 | 92.91 Neigh | 0.30766 | 0.30766 | 0.30766 | 0.0 | 3.00 Comm | 0.081411 | 0.081411 | 0.081411 | 0.0 | 0.79 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.31416 | 0.31416 | 0.31416 | 0.0 | 3.06 Other | | 0.02298 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 185294 ave 185294 max 185294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 185294 Ave neighs/atom = 46.3235 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.385 | 5.385 | 5.385 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 47.059201 47.059201 -104.35669 -104.35669 292.92431 292.92431 377457.24 377457.24 413.63844 413.63844 5000 63.502614 63.502614 -89.071743 -89.071743 295.16544 295.16544 446845.76 446845.76 321.14916 321.14916 Loop time of 6.74745 on 1 procs for 1000 steps with 4000 atoms Performance: 12.805 ns/day, 1.874 hours/ns, 148.204 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1976 | 6.1976 | 6.1976 | 0.0 | 91.85 Neigh | 0.20816 | 0.20816 | 0.20816 | 0.0 | 3.08 Comm | 0.057411 | 0.057411 | 0.057411 | 0.0 | 0.85 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.26154 | 0.26154 | 0.26154 | 0.0 | 3.88 Other | | 0.02266 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4178 ave 4178 max 4178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 157188 ave 157188 max 157188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 157188 Ave neighs/atom = 39.297 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.194076539336, Press = 318.348620910547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 63.502614 63.502614 -89.071743 -89.071743 295.16544 295.16544 446845.76 446845.76 321.14916 321.14916 6000 76.367398 76.367398 -76.32694 -76.32694 295.39755 295.39755 527643.34 527643.34 264.66446 264.66446 Loop time of 5.93661 on 1 procs for 1000 steps with 4000 atoms Performance: 14.554 ns/day, 1.649 hours/ns, 168.446 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2906 | 5.2906 | 5.2906 | 0.0 | 89.12 Neigh | 0.22294 | 0.22294 | 0.22294 | 0.0 | 3.76 Comm | 0.067923 | 0.067923 | 0.067923 | 0.0 | 1.14 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.30196 | 0.30196 | 0.30196 | 0.0 | 5.09 Other | | 0.05308 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3897 ave 3897 max 3897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133108 ave 133108 max 133108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133108 Ave neighs/atom = 33.277 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.246650803101, Press = 293.753404619878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.39 | 5.39 | 5.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 76.367398 76.367398 -76.32694 -76.32694 295.39755 295.39755 527643.34 527643.34 264.66446 264.66446 7000 84.994934 84.994934 -64.721185 -64.721185 289.63598 289.63598 622311.05 622311.05 223.1047 223.1047 Loop time of 6.22638 on 1 procs for 1000 steps with 4000 atoms Performance: 13.876 ns/day, 1.730 hours/ns, 160.607 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4853 | 5.4853 | 5.4853 | 0.0 | 88.10 Neigh | 0.28275 | 0.28275 | 0.28275 | 0.0 | 4.54 Comm | 0.042516 | 0.042516 | 0.042516 | 0.0 | 0.68 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.39443 | 0.39443 | 0.39443 | 0.0 | 6.33 Other | | 0.02137 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3633 ave 3633 max 3633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113074 ave 113074 max 113074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113074 Ave neighs/atom = 28.2685 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.28745916988, Press = 271.521799566924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.395 | 5.395 | 5.395 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 84.994934 84.994934 -64.721185 -64.721185 289.63598 289.63598 622311.05 622311.05 223.1047 223.1047 8000 96.280265 96.280265 -55.969557 -55.969557 294.5376 294.5376 733697.98 733697.98 186.63921 186.63921 Loop time of 5.45998 on 1 procs for 1000 steps with 4000 atoms Performance: 15.824 ns/day, 1.517 hours/ns, 183.151 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6727 | 4.6727 | 4.6727 | 0.0 | 85.58 Neigh | 0.23778 | 0.23778 | 0.23778 | 0.0 | 4.36 Comm | 0.068761 | 0.068761 | 0.068761 | 0.0 | 1.26 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.43402 | 0.43402 | 0.43402 | 0.0 | 7.95 Other | | 0.04662 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3372 ave 3372 max 3372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 96498 ave 96498 max 96498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 96498 Ave neighs/atom = 24.1245 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.160600860993, Press = 251.823724641546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.401 | 5.401 | 5.401 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 96.280265 96.280265 -55.969557 -55.969557 294.5376 294.5376 733697.98 733697.98 186.63921 186.63921 9000 104.09537 104.09537 -47.496497 -47.496497 293.26475 293.26475 862346.25 862346.25 166.76534 166.76534 Loop time of 4.40757 on 1 procs for 1000 steps with 4000 atoms Performance: 19.603 ns/day, 1.224 hours/ns, 226.882 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8365 | 3.8365 | 3.8365 | 0.0 | 87.04 Neigh | 0.19992 | 0.19992 | 0.19992 | 0.0 | 4.54 Comm | 0.046024 | 0.046024 | 0.046024 | 0.0 | 1.04 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.29013 | 0.29013 | 0.29013 | 0.0 | 6.58 Other | | 0.03493 | | | 0.79 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82162 ave 82162 max 82162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82162 Ave neighs/atom = 20.5405 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.183781627704, Press = 233.368448638136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.407 | 5.407 | 5.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 104.09537 104.09537 -47.496497 -47.496497 293.26475 293.26475 862346.25 862346.25 166.76534 166.76534 10000 107.28806 107.28806 -42.306584 -42.306584 289.40098 289.40098 1013273.7 1013273.7 144.5609 144.5609 Loop time of 4.28672 on 1 procs for 1000 steps with 4000 atoms Performance: 20.155 ns/day, 1.191 hours/ns, 233.278 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.6191 | 3.6191 | 3.6191 | 0.0 | 84.43 Neigh | 0.21352 | 0.21352 | 0.21352 | 0.0 | 4.98 Comm | 0.038186 | 0.038186 | 0.038186 | 0.0 | 0.89 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.38288 | 0.38288 | 0.38288 | 0.0 | 8.93 Other | | 0.03296 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2851 ave 2851 max 2851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 70252 ave 70252 max 70252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 70252 Ave neighs/atom = 17.563 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.184691043023, Press = 217.02848349345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.414 | 5.414 | 5.414 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 107.28806 107.28806 -42.306584 -42.306584 289.40098 289.40098 1013273.7 1013273.7 144.5609 144.5609 11000 117.05363 117.05363 -34.854458 -34.854458 293.87649 293.87649 1191933.9 1191933.9 126.83869 126.83869 Loop time of 2.85125 on 1 procs for 1000 steps with 4000 atoms Performance: 30.302 ns/day, 0.792 hours/ns, 350.723 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3854 | 2.3854 | 2.3854 | 0.0 | 83.66 Neigh | 0.14444 | 0.14444 | 0.14444 | 0.0 | 5.07 Comm | 0.031646 | 0.031646 | 0.031646 | 0.0 | 1.11 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.26886 | 0.26886 | 0.26886 | 0.0 | 9.43 Other | | 0.02086 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2673 ave 2673 max 2673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 60278 ave 60278 max 60278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 60278 Ave neighs/atom = 15.0695 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.108830328894, Press = 202.922320612959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.422 | 5.422 | 5.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 117.05363 117.05363 -34.854458 -34.854458 293.87649 293.87649 1191933.9 1191933.9 126.83869 126.83869 12000 119.63985 119.63985 -30.067153 -30.067153 289.61836 289.61836 1405070.9 1405070.9 102.02374 102.02374 Loop time of 3.25413 on 1 procs for 1000 steps with 4000 atoms Performance: 26.551 ns/day, 0.904 hours/ns, 307.302 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6629 | 2.6629 | 2.6629 | 0.0 | 81.83 Neigh | 0.18204 | 0.18204 | 0.18204 | 0.0 | 5.59 Comm | 0.055916 | 0.055916 | 0.055916 | 0.0 | 1.72 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.33357 | 0.33357 | 0.33357 | 0.0 | 10.25 Other | | 0.01972 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2535 ave 2535 max 2535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50732 ave 50732 max 50732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50732 Ave neighs/atom = 12.683 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.172139390696, Press = 190.36408011649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.438 | 5.438 | 5.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 119.63985 119.63985 -30.067153 -30.067153 289.61836 289.61836 1405070.9 1405070.9 102.02374 102.02374 13000 124.23703 124.23703 -26.587191 -26.587191 291.77967 291.77967 1655448.1 1655448.1 89.597896 89.597896 Loop time of 2.34461 on 1 procs for 1000 steps with 4000 atoms Performance: 36.851 ns/day, 0.651 hours/ns, 426.511 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8961 | 1.8961 | 1.8961 | 0.0 | 80.87 Neigh | 0.1287 | 0.1287 | 0.1287 | 0.0 | 5.49 Comm | 0.04223 | 0.04223 | 0.04223 | 0.0 | 1.80 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.25753 | 0.25753 | 0.25753 | 0.0 | 10.98 Other | | 0.01996 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2372 ave 2372 max 2372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43274 ave 43274 max 43274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43274 Ave neighs/atom = 10.8185 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.21361281852, Press = 178.864058540056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.448 | 5.448 | 5.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 124.23703 124.23703 -26.587191 -26.587191 291.77967 291.77967 1655448.1 1655448.1 89.597896 89.597896 14000 130.568 130.568 -21.938767 -21.938767 295.03468 295.03468 1949148.5 1949148.5 80.322136 80.322136 Loop time of 2.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 36.630 ns/day, 0.655 hours/ns, 423.962 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9205 | 1.9205 | 1.9205 | 0.0 | 81.42 Neigh | 0.10869 | 0.10869 | 0.10869 | 0.0 | 4.61 Comm | 0.027446 | 0.027446 | 0.027446 | 0.0 | 1.16 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.28261 | 0.28261 | 0.28261 | 0.0 | 11.98 Other | | 0.01943 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2244 ave 2244 max 2244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36934 ave 36934 max 36934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36934 Ave neighs/atom = 9.2335 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.10112084864, Press = 168.288252378661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.458 | 5.458 | 5.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 130.568 130.568 -21.938767 -21.938767 295.03468 295.03468 1949148.5 1949148.5 80.322136 80.322136 15000 131.1226 131.1226 -18.659948 -18.659948 289.76449 289.76449 2295735.4 2295735.4 65.698716 65.698716 Loop time of 1.78693 on 1 procs for 1000 steps with 4000 atoms Performance: 48.351 ns/day, 0.496 hours/ns, 559.618 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3705 | 1.3705 | 1.3705 | 0.0 | 76.70 Neigh | 0.11005 | 0.11005 | 0.11005 | 0.0 | 6.16 Comm | 0.030791 | 0.030791 | 0.030791 | 0.0 | 1.72 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.25744 | 0.25744 | 0.25744 | 0.0 | 14.41 Other | | 0.01809 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2097 ave 2097 max 2097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31716 ave 31716 max 31716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31716 Ave neighs/atom = 7.929 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.167369219821, Press = 158.639337632062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.468 | 5.468 | 5.468 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 131.1226 131.1226 -18.659948 -18.659948 289.76449 289.76449 2295735.4 2295735.4 65.698716 65.698716 16000 133.57874 133.57874 -16.964279 -16.964279 291.23568 291.23568 2705652.2 2705652.2 56.790797 56.790797 Loop time of 1.97606 on 1 procs for 1000 steps with 4000 atoms Performance: 43.723 ns/day, 0.549 hours/ns, 506.058 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4645 | 1.4645 | 1.4645 | 0.0 | 74.11 Neigh | 0.11372 | 0.11372 | 0.11372 | 0.0 | 5.75 Comm | 0.025789 | 0.025789 | 0.025789 | 0.0 | 1.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.32495 | 0.32495 | 0.32495 | 0.0 | 16.44 Other | | 0.04701 | | | 2.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1969 ave 1969 max 1969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27034 ave 27034 max 27034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27034 Ave neighs/atom = 6.7585 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.157277983899, Press = 149.847894240282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.492 | 5.492 | 5.492 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 133.57874 133.57874 -16.964279 -16.964279 291.23568 291.23568 2705652.2 2705652.2 56.790797 56.790797 17000 141.17821 141.17821 -14.030911 -14.030911 300.26257 300.26257 3190858.1 3190858.1 50.461227 50.461227 Loop time of 3.63273 on 1 procs for 1000 steps with 4000 atoms Performance: 23.784 ns/day, 1.009 hours/ns, 275.275 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7914 | 2.7914 | 2.7914 | 0.0 | 76.84 Neigh | 0.13646 | 0.13646 | 0.13646 | 0.0 | 3.76 Comm | 0.061428 | 0.061428 | 0.061428 | 0.0 | 1.69 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.58603 | 0.58603 | 0.58603 | 0.0 | 16.13 Other | | 0.05742 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1869 ave 1869 max 1869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22932 ave 22932 max 22932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22932 Ave neighs/atom = 5.733 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.18915836593, Press = 141.804552444142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.518 | 5.518 | 5.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 141.17821 141.17821 -14.030911 -14.030911 300.26257 300.26257 3190858.1 3190858.1 50.461227 50.461227 18000 135.90491 135.90491 -12.295682 -12.295682 286.7041 286.7041 3762428.5 3762428.5 40.227053 40.227053 Loop time of 3.70392 on 1 procs for 1000 steps with 4000 atoms Performance: 23.327 ns/day, 1.029 hours/ns, 269.984 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6595 | 2.6595 | 2.6595 | 0.0 | 71.80 Neigh | 0.27105 | 0.27105 | 0.27105 | 0.0 | 7.32 Comm | 0.049461 | 0.049461 | 0.049461 | 0.0 | 1.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.66837 | 0.66837 | 0.66837 | 0.0 | 18.04 Other | | 0.05546 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19712 ave 19712 max 19712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19712 Ave neighs/atom = 4.928 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.250151381449, Press = 134.386940027959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.533 | 5.533 | 5.533 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 135.90491 135.90491 -12.295682 -12.295682 286.7041 286.7041 3762428.5 3762428.5 40.227053 40.227053 19000 140.18987 140.18987 -10.791272 -10.791272 292.08325 292.08325 4430787.9 4430787.9 34.830069 34.830069 Loop time of 3.11257 on 1 procs for 1000 steps with 4000 atoms Performance: 27.758 ns/day, 0.865 hours/ns, 321.278 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1218 | 2.1218 | 2.1218 | 0.0 | 68.17 Neigh | 0.23253 | 0.23253 | 0.23253 | 0.0 | 7.47 Comm | 0.065282 | 0.065282 | 0.065282 | 0.0 | 2.10 Output | 5.0783e-05 | 5.0783e-05 | 5.0783e-05 | 0.0 | 0.00 Modify | 0.62585 | 0.62585 | 0.62585 | 0.0 | 20.11 Other | | 0.06701 | | | 2.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1646 ave 1646 max 1646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16792 ave 16792 max 16792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16792 Ave neighs/atom = 4.198 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.160632627045, Press = 127.539064306866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.564 | 5.564 | 5.564 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 140.18987 140.18987 -10.791272 -10.791272 292.08325 292.08325 4430787.9 4430787.9 34.830069 34.830069 20000 139.41229 139.41229 -9.5074009 -9.5074009 288.09524 288.09524 5223749.6 5223749.6 29.186955 29.186955 Loop time of 3.11797 on 1 procs for 1000 steps with 4000 atoms Performance: 27.710 ns/day, 0.866 hours/ns, 320.722 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9567 | 1.9567 | 1.9567 | 0.0 | 62.76 Neigh | 0.21576 | 0.21576 | 0.21576 | 0.0 | 6.92 Comm | 0.051441 | 0.051441 | 0.051441 | 0.0 | 1.65 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.80921 | 0.80921 | 0.80921 | 0.0 | 25.95 Other | | 0.08476 | | | 2.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1535 ave 1535 max 1535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14372 ave 14372 max 14372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14372 Ave neighs/atom = 3.593 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.15933093139, Press = 121.250423285981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.599 | 5.599 | 5.599 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 139.41229 139.41229 -9.5074009 -9.5074009 288.09524 288.09524 5223749.6 5223749.6 29.186955 29.186955 21000 141.49677 141.49677 -7.8225926 -7.8225926 288.86842 288.86842 6157705.4 6157705.4 25.087217 25.087217 Loop time of 2.0445 on 1 procs for 1000 steps with 4000 atoms Performance: 42.260 ns/day, 0.568 hours/ns, 489.118 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4259 | 1.4259 | 1.4259 | 0.0 | 69.74 Neigh | 0.094958 | 0.094958 | 0.094958 | 0.0 | 4.64 Comm | 0.037626 | 0.037626 | 0.037626 | 0.0 | 1.84 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.46776 | 0.46776 | 0.46776 | 0.0 | 22.88 Other | | 0.01823 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1442 ave 1442 max 1442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12168 ave 12168 max 12168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12168 Ave neighs/atom = 3.042 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.183592362713, Press = 115.445002233536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.637 | 5.637 | 5.637 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 141.49677 141.49677 -7.8225926 -7.8225926 288.86842 288.86842 6157705.4 6157705.4 25.087217 25.087217 22000 144.41417 144.41417 -6.7470964 -6.7470964 292.43172 292.43172 7245220.5 7245220.5 21.53326 21.53326 Loop time of 1.18517 on 1 procs for 1000 steps with 4000 atoms Performance: 72.901 ns/day, 0.329 hours/ns, 843.762 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.81541 | 0.81541 | 0.81541 | 0.0 | 68.80 Neigh | 0.068846 | 0.068846 | 0.068846 | 0.0 | 5.81 Comm | 0.027425 | 0.027425 | 0.027425 | 0.0 | 2.31 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25418 | 0.25418 | 0.25418 | 0.0 | 21.45 Other | | 0.01926 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1377 ave 1377 max 1377 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10390 ave 10390 max 10390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10390 Ave neighs/atom = 2.5975 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.068139738782, Press = 110.05920782463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.68 | 5.68 | 5.68 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 144.41417 144.41417 -6.7470964 -6.7470964 292.43172 292.43172 7245220.5 7245220.5 21.53326 21.53326 23000 145.81493 145.81493 -5.850474 -5.850474 293.407 293.407 8533280.7 8533280.7 18.824656 18.824656 Loop time of 1.55676 on 1 procs for 1000 steps with 4000 atoms Performance: 55.500 ns/day, 0.432 hours/ns, 642.358 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0001 | 1.0001 | 1.0001 | 0.0 | 64.24 Neigh | 0.092077 | 0.092077 | 0.092077 | 0.0 | 5.91 Comm | 0.051236 | 0.051236 | 0.051236 | 0.0 | 3.29 Output | 0.0001471 | 0.0001471 | 0.0001471 | 0.0 | 0.01 Modify | 0.39461 | 0.39461 | 0.39461 | 0.0 | 25.35 Other | | 0.01862 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1311 ave 1311 max 1311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8808 ave 8808 max 8808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8808 Ave neighs/atom = 2.202 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.053095519308, Press = 105.088320816352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.726 | 5.726 | 5.726 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 145.81493 145.81493 -5.850474 -5.850474 293.407 293.407 8533280.7 8533280.7 18.824656 18.824656 24000 147.60624 147.60624 -4.7361966 -4.7361966 294.71677 294.71677 10051194 10051194 15.787835 15.787835 Loop time of 1.12403 on 1 procs for 1000 steps with 4000 atoms Performance: 76.867 ns/day, 0.312 hours/ns, 889.660 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70924 | 0.70924 | 0.70924 | 0.0 | 63.10 Neigh | 0.098696 | 0.098696 | 0.098696 | 0.0 | 8.78 Comm | 0.032179 | 0.032179 | 0.032179 | 0.0 | 2.86 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.26633 | 0.26633 | 0.26633 | 0.0 | 23.69 Other | | 0.01753 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1257 ave 1257 max 1257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7392 ave 7392 max 7392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7392 Ave neighs/atom = 1.848 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.034954515469, Press = 100.484649616291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.776 | 5.776 | 5.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 147.60624 147.60624 -4.7361966 -4.7361966 294.71677 294.71677 10051194 10051194 15.787835 15.787835 25000 148.47701 148.47701 -3.9703832 -3.9703832 294.91983 294.91983 11832962 11832962 13.672016 13.672016 Loop time of 1.33593 on 1 procs for 1000 steps with 4000 atoms Performance: 64.674 ns/day, 0.371 hours/ns, 748.540 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.79823 | 0.79823 | 0.79823 | 0.0 | 59.75 Neigh | 0.0876 | 0.0876 | 0.0876 | 0.0 | 6.56 Comm | 0.017148 | 0.017148 | 0.017148 | 0.0 | 1.28 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.4018 | 0.4018 | 0.4018 | 0.0 | 30.08 Other | | 0.03112 | | | 2.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1168 ave 1168 max 1168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6206 ave 6206 max 6206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6206 Ave neighs/atom = 1.5515 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.026556436808, Press = 96.210997048436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.831 | 5.831 | 5.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 148.47701 148.47701 -3.9703832 -3.9703832 294.91983 294.91983 11832962 11832962 13.672016 13.672016 26000 149.29183 149.29183 -3.2628556 -3.2628556 295.12739 295.12739 13935486 13935486 11.453141 11.453141 Loop time of 0.964399 on 1 procs for 1000 steps with 4000 atoms Performance: 89.589 ns/day, 0.268 hours/ns, 1036.915 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56892 | 0.56892 | 0.56892 | 0.0 | 58.99 Neigh | 0.06729 | 0.06729 | 0.06729 | 0.0 | 6.98 Comm | 0.016609 | 0.016609 | 0.016609 | 0.0 | 1.72 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.29461 | 0.29461 | 0.29461 | 0.0 | 30.55 Other | | 0.01693 | | | 1.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5172 ave 5172 max 5172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5172 Ave neighs/atom = 1.293 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.072441706593, Press = 92.243089067104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.923 | 5.923 | 5.923 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 149.29183 149.29183 -3.2628556 -3.2628556 295.12739 295.12739 13935486 13935486 11.453141 11.453141 27000 148.88403 148.88403 -2.8618857 -2.8618857 293.56276 293.56276 16389156 16389156 9.821606 9.821606 Loop time of 1.12537 on 1 procs for 1000 steps with 4000 atoms Performance: 76.775 ns/day, 0.313 hours/ns, 888.595 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67746 | 0.67746 | 0.67746 | 0.0 | 60.20 Neigh | 0.063534 | 0.063534 | 0.063534 | 0.0 | 5.65 Comm | 0.015099 | 0.015099 | 0.015099 | 0.0 | 1.34 Output | 9.0122e-05 | 9.0122e-05 | 9.0122e-05 | 0.0 | 0.01 Modify | 0.33897 | 0.33897 | 0.33897 | 0.0 | 30.12 Other | | 0.03022 | | | 2.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1031 ave 1031 max 1031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4266 ave 4266 max 4266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4266 Ave neighs/atom = 1.0665 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.965328026435, Press = 88.5451675385243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.025 | 6.025 | 6.025 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 148.88403 148.88403 -2.8618857 -2.8618857 293.56276 293.56276 16389156 16389156 9.821606 9.821606 28000 149.61215 149.61215 -2.5392378 -2.5392378 294.34717 294.34717 19279192 19279192 8.2803574 8.2803574 Loop time of 1.01379 on 1 procs for 1000 steps with 4000 atoms Performance: 85.225 ns/day, 0.282 hours/ns, 986.397 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58231 | 0.58231 | 0.58231 | 0.0 | 57.44 Neigh | 0.088663 | 0.088663 | 0.088663 | 0.0 | 8.75 Comm | 0.029102 | 0.029102 | 0.029102 | 0.0 | 2.87 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.29492 | 0.29492 | 0.29492 | 0.0 | 29.09 Other | | 0.01875 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3790 ave 3790 max 3790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3790 Ave neighs/atom = 0.9475 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.937155240179, Press = 85.1020301128528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.099 | 6.099 | 6.099 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 149.61215 149.61215 -2.5392378 -2.5392378 294.34717 294.34717 19279192 19279192 8.2803574 8.2803574 29000 146.86528 146.86528 -2.2710014 -2.2710014 288.51424 288.51424 22679495 22679495 6.9376813 6.9376813 Loop time of 1.06541 on 1 procs for 1000 steps with 4000 atoms Performance: 81.095 ns/day, 0.296 hours/ns, 938.603 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57686 | 0.57686 | 0.57686 | 0.0 | 54.14 Neigh | 0.11337 | 0.11337 | 0.11337 | 0.0 | 10.64 Comm | 0.016491 | 0.016491 | 0.016491 | 0.0 | 1.55 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.33897 | 0.33897 | 0.33897 | 0.0 | 31.82 Other | | 0.01968 | | | 1.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 948 ave 948 max 948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3286 ave 3286 max 3286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3286 Ave neighs/atom = 0.8215 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.955146874382, Press = 81.8896962742962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.22 | 6.22 | 6.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 146.86528 146.86528 -2.2710014 -2.2710014 288.51424 288.51424 22679495 22679495 6.9376813 6.9376813 30000 148.53605 148.53605 -2.0076335 -2.0076335 291.23696 291.23696 26656265 26656265 5.9481219 5.9481219 Loop time of 1.34038 on 1 procs for 1000 steps with 4000 atoms Performance: 64.459 ns/day, 0.372 hours/ns, 746.055 timesteps/s 55.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58423 | 0.58423 | 0.58423 | 0.0 | 43.59 Neigh | 0.14269 | 0.14269 | 0.14269 | 0.0 | 10.65 Comm | 0.028342 | 0.028342 | 0.028342 | 0.0 | 2.11 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.52809 | 0.52809 | 0.52809 | 0.0 | 39.40 Other | | 0.05696 | | | 4.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 896 ave 896 max 896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2860 ave 2860 max 2860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2860 Ave neighs/atom = 0.715 Neighbor list builds = 32 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.950314976683, Press = 78.8869303345231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 148.53605 148.53605 -2.0076335 -2.0076335 291.23696 291.23696 26656265 26656265 5.9481219 5.9481219 31000 149.34812 149.34812 -1.6547709 -1.6547709 292.12533 292.12533 31320599 31320599 5.1404262 5.1404262 Loop time of 0.793768 on 1 procs for 1000 steps with 4000 atoms Performance: 108.848 ns/day, 0.220 hours/ns, 1259.814 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41527 | 0.41527 | 0.41527 | 0.0 | 52.32 Neigh | 0.070308 | 0.070308 | 0.070308 | 0.0 | 8.86 Comm | 0.01408 | 0.01408 | 0.01408 | 0.0 | 1.77 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.27711 | 0.27711 | 0.27711 | 0.0 | 34.91 Other | | 0.01696 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 845 ave 845 max 845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2470 ave 2470 max 2470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2470 Ave neighs/atom = 0.6175 Neighbor list builds = 33 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.953693530933, Press = 76.077098692173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.554 | 6.554 | 6.554 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 149.34812 149.34812 -1.6547709 -1.6547709 292.12533 292.12533 31320599 31320599 5.1404262 5.1404262 32000 145.73407 145.73407 -1.4624623 -1.4624623 284.76167 284.76167 36812658 36812658 4.2294853 4.2294853 Loop time of 1.28587 on 1 procs for 1000 steps with 4000 atoms Performance: 67.192 ns/day, 0.357 hours/ns, 777.684 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64789 | 0.64789 | 0.64789 | 0.0 | 50.39 Neigh | 0.12053 | 0.12053 | 0.12053 | 0.0 | 9.37 Comm | 0.045994 | 0.045994 | 0.045994 | 0.0 | 3.58 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.45321 | 0.45321 | 0.45321 | 0.0 | 35.25 Other | | 0.0182 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 789 ave 789 max 789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1994 ave 1994 max 1994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1994 Ave neighs/atom = 0.4985 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.994080485133, Press = 73.4451342496762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.72 | 6.72 | 6.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 145.73407 145.73407 -1.4624623 -1.4624623 284.76167 284.76167 36812658 36812658 4.2294853 4.2294853 33000 147.48917 147.48917 -1.3481271 -1.3481271 287.93584 287.93584 43215888 43215888 3.6431985 3.6431985 Loop time of 1.37144 on 1 procs for 1000 steps with 4000 atoms Performance: 62.999 ns/day, 0.381 hours/ns, 729.159 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55835 | 0.55835 | 0.55835 | 0.0 | 40.71 Neigh | 0.14973 | 0.14973 | 0.14973 | 0.0 | 10.92 Comm | 0.012439 | 0.012439 | 0.012439 | 0.0 | 0.91 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.62222 | 0.62222 | 0.62222 | 0.0 | 45.37 Other | | 0.02865 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 731 ave 731 max 731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1682 ave 1682 max 1682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1682 Ave neighs/atom = 0.4205 Neighbor list builds = 36 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.949890719681, Press = 70.9744016790224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.964 | 6.964 | 6.964 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 147.48917 147.48917 -1.3481271 -1.3481271 287.93584 287.93584 43215888 43215888 3.6431985 3.6431985 34000 150.81797 150.81797 -1.0956758 -1.0956758 293.88725 293.88725 50741389 50741389 3.168425 3.168425 Loop time of 1.35591 on 1 procs for 1000 steps with 4000 atoms Performance: 63.721 ns/day, 0.377 hours/ns, 737.515 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5929 | 0.5929 | 0.5929 | 0.0 | 43.73 Neigh | 0.16089 | 0.16089 | 0.16089 | 0.0 | 11.87 Comm | 0.065524 | 0.065524 | 0.065524 | 0.0 | 4.83 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.51971 | 0.51971 | 0.51971 | 0.0 | 38.33 Other | | 0.01684 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 672 ave 672 max 672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1414 ave 1414 max 1414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1414 Ave neighs/atom = 0.3535 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.957503901752, Press = 68.6537092642066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.165 | 7.165 | 7.165 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 150.81797 150.81797 -1.0956758 -1.0956758 293.88725 293.88725 50741389 50741389 3.168425 3.168425 35000 150.60316 150.60316 -0.87550396 -0.87550396 293.04574 293.04574 59523274 59523274 2.708504 2.708504 Loop time of 1.02156 on 1 procs for 1000 steps with 4000 atoms Performance: 84.577 ns/day, 0.284 hours/ns, 978.897 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4755 | 0.4755 | 0.4755 | 0.0 | 46.55 Neigh | 0.11747 | 0.11747 | 0.11747 | 0.0 | 11.50 Comm | 0.011794 | 0.011794 | 0.011794 | 0.0 | 1.15 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.01 Modify | 0.39001 | 0.39001 | 0.39001 | 0.0 | 38.18 Other | | 0.02672 | | | 2.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1254 ave 1254 max 1254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1254 Ave neighs/atom = 0.3135 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.908233630841, Press = 66.4695936434455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.458 | 7.458 | 7.458 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 150.60316 150.60316 -0.87550396 -0.87550396 293.04574 293.04574 59523274 59523274 2.708504 2.708504 36000 151.95902 151.95902 -0.67894822 -0.67894822 295.2885 295.2885 69834261 69834261 2.327562 2.327562 Loop time of 0.785012 on 1 procs for 1000 steps with 4000 atoms Performance: 110.062 ns/day, 0.218 hours/ns, 1273.866 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37739 | 0.37739 | 0.37739 | 0.0 | 48.07 Neigh | 0.11005 | 0.11005 | 0.11005 | 0.0 | 14.02 Comm | 0.014174 | 0.014174 | 0.014174 | 0.0 | 1.81 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.26747 | 0.26747 | 0.26747 | 0.0 | 34.07 Other | | 0.01588 | | | 2.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 624 ave 624 max 624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1052 ave 1052 max 1052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1052 Ave neighs/atom = 0.263 Neighbor list builds = 41 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887092261801, Press = 64.4125793017631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.867 | 7.867 | 7.867 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 151.95902 151.95902 -0.67894822 -0.67894822 295.2885 295.2885 69834261 69834261 2.327562 2.327562 37000 152.76078 152.76078 -0.75812951 -0.75812951 296.99273 296.99273 81940901 81940901 1.9898358 1.9898358 Loop time of 0.832921 on 1 procs for 1000 steps with 4000 atoms Performance: 103.731 ns/day, 0.231 hours/ns, 1200.594 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39119 | 0.39119 | 0.39119 | 0.0 | 46.97 Neigh | 0.11564 | 0.11564 | 0.11564 | 0.0 | 13.88 Comm | 0.011634 | 0.011634 | 0.011634 | 0.0 | 1.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.28614 | 0.28614 | 0.28614 | 0.0 | 34.35 Other | | 0.02827 | | | 3.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 585 ave 585 max 585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 964 ave 964 max 964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 964 Ave neighs/atom = 0.241 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.906352325651, Press = 62.4725111606335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.423 | 8.423 | 8.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 152.76078 152.76078 -0.75812951 -0.75812951 296.99273 296.99273 81940901 81940901 1.9898358 1.9898358 38000 148.73606 148.73606 -0.52095048 -0.52095048 288.74782 288.74782 96069926 96069926 1.6548493 1.6548493 Loop time of 0.902603 on 1 procs for 1000 steps with 4000 atoms Performance: 95.723 ns/day, 0.251 hours/ns, 1107.907 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36142 | 0.36142 | 0.36142 | 0.0 | 40.04 Neigh | 0.16864 | 0.16864 | 0.16864 | 0.0 | 18.68 Comm | 0.013013 | 0.013013 | 0.013013 | 0.0 | 1.44 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.01 Modify | 0.34174 | 0.34174 | 0.34174 | 0.0 | 37.86 Other | | 0.01774 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 571 ave 571 max 571 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776 Ave neighs/atom = 0.194 Neighbor list builds = 44 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.899020008673, Press = 60.6399020996232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.73 | 8.73 | 8.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 148.73606 148.73606 -0.52095048 -0.52095048 288.74782 288.74782 96069926 96069926 1.6548493 1.6548493 39000 150.3888 150.3888 -0.43981254 -0.43981254 291.78819 291.78819 1.126516e+08 1.126516e+08 1.4313768 1.4313768 Loop time of 0.776047 on 1 procs for 1000 steps with 4000 atoms Performance: 111.333 ns/day, 0.216 hours/ns, 1288.582 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33075 | 0.33075 | 0.33075 | 0.0 | 42.62 Neigh | 0.15249 | 0.15249 | 0.15249 | 0.0 | 19.65 Comm | 0.012368 | 0.012368 | 0.012368 | 0.0 | 1.59 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.01 Modify | 0.26348 | 0.26348 | 0.26348 | 0.0 | 33.95 Other | | 0.01692 | | | 2.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 520 ave 520 max 520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 652 ave 652 max 652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 652 Ave neighs/atom = 0.163 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.908734589065, Press = 58.9072138294047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.285 | 9.285 | 9.285 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 150.3888 150.3888 -0.43981254 -0.43981254 291.78819 291.78819 1.126516e+08 1.126516e+08 1.4313768 1.4313768 40000 151.8698 151.8698 -0.39883018 -0.39883018 294.57399 294.57399 1.3202799e+08 1.3202799e+08 1.2308089 1.2308089 Loop time of 0.901313 on 1 procs for 1000 steps with 4000 atoms Performance: 95.860 ns/day, 0.250 hours/ns, 1109.492 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35752 | 0.35752 | 0.35752 | 0.0 | 39.67 Neigh | 0.19439 | 0.19439 | 0.19439 | 0.0 | 21.57 Comm | 0.012359 | 0.012359 | 0.012359 | 0.0 | 1.37 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.32028 | 0.32028 | 0.32028 | 0.0 | 35.53 Other | | 0.01672 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 475 ave 475 max 475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534 ave 534 max 534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534 Ave neighs/atom = 0.1335 Neighbor list builds = 49 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.901693209589, Press = 57.266643523191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.898 | 9.898 | 9.898 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 151.8698 151.8698 -0.39883018 -0.39883018 294.57399 294.57399 1.3202799e+08 1.3202799e+08 1.2308089 1.2308089 41000 152.99081 152.99081 -0.23964426 -0.23964426 296.43471 296.43471 1.5470617e+08 1.5470617e+08 1.0588751 1.0588751 Loop time of 0.878711 on 1 procs for 1000 steps with 4000 atoms Performance: 98.326 ns/day, 0.244 hours/ns, 1138.031 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28347 | 0.28347 | 0.28347 | 0.0 | 32.26 Neigh | 0.24816 | 0.24816 | 0.24816 | 0.0 | 28.24 Comm | 0.011162 | 0.011162 | 0.011162 | 0.0 | 1.27 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.01 Modify | 0.32084 | 0.32084 | 0.32084 | 0.0 | 36.51 Other | | 0.01503 | | | 1.71 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 440 ave 440 max 440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464 ave 464 max 464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464 Ave neighs/atom = 0.116 Neighbor list builds = 51 Dangerous builds = 0 if "${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 154706171.785843 A^3 has become larger than 144997991.28488 A^3. Aborting calculation. Total wall time: 0:02:11