# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391749382019*${_u_distance} variable latticeconst_converted equal 3.521391749382019*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139174938202 Lattice spacing in x,y,z = 3.5213917 3.5213917 3.5213917 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213917 35.213917 35.213917) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_JeongParkDo_2018_PdNi__MO_008996216289_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9614516893 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*${_u_distance}) variable V0_metal equal 43665.9614516893/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9614516893*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9614516893 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43665.961 43665.961 3453.8109 3453.8109 1000 -17508.535 -17508.535 -17658.591 -17658.591 290.29268 290.29268 44142.206 44142.206 -1666.6973 -1666.6973 Loop time of 117.033 on 1 procs for 1000 steps with 4000 atoms Performance: 0.738 ns/day, 32.509 hours/ns, 8.545 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.8 | 116.8 | 116.8 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038625 | 0.038625 | 0.038625 | 0.0 | 0.03 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.1767 | 0.1767 | 0.1767 | 0.0 | 0.15 Other | | 0.02019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17508.535 -17508.535 -17658.591 -17658.591 290.29268 290.29268 44142.206 44142.206 -1666.6973 -1666.6973 2000 -17517.124 -17517.124 -17653.443 -17653.443 263.71861 263.71861 44090.257 44090.257 631.46183 631.46183 Loop time of 126.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.682 ns/day, 35.200 hours/ns, 7.891 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.49 | 126.49 | 126.49 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03836 | 0.03836 | 0.03836 | 0.0 | 0.03 Output | 4.78e-05 | 4.78e-05 | 4.78e-05 | 0.0 | 0.00 Modify | 0.17451 | 0.17451 | 0.17451 | 0.0 | 0.14 Other | | 0.0187 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356750.0 ave 356750 max 356750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356750 Ave neighs/atom = 89.187500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.124 -17517.124 -17653.443 -17653.443 263.71861 263.71861 44090.257 44090.257 631.46183 631.46183 3000 -17516.758 -17516.758 -17659.972 -17659.972 277.05653 277.05653 44093.026 44093.026 37.007721 37.007721 Loop time of 127.173 on 1 procs for 1000 steps with 4000 atoms Performance: 0.679 ns/day, 35.326 hours/ns, 7.863 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.84 | 126.84 | 126.84 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038414 | 0.038414 | 0.038414 | 0.0 | 0.03 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.25484 | 0.25484 | 0.25484 | 0.0 | 0.20 Other | | 0.03898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359458.0 ave 359458 max 359458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359458 Ave neighs/atom = 89.864500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.758 -17516.758 -17659.972 -17659.972 277.05653 277.05653 44093.026 44093.026 37.007721 37.007721 4000 -17513.937 -17513.937 -17652.702 -17652.702 268.45083 268.45083 44112.788 44112.788 -120.01741 -120.01741 Loop time of 122.914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.143 hours/ns, 8.136 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.65 | 122.65 | 122.65 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043398 | 0.043398 | 0.043398 | 0.0 | 0.04 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.17689 | 0.17689 | 0.17689 | 0.0 | 0.14 Other | | 0.03946 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358110.0 ave 358110 max 358110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358110 Ave neighs/atom = 89.527500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.937 -17513.937 -17652.702 -17652.702 268.45083 268.45083 44112.788 44112.788 -120.01741 -120.01741 5000 -17518.314 -17518.314 -17660.975 -17660.975 275.98867 275.98867 44092.604 44092.604 -5.0801462 -5.0801462 Loop time of 128.076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.675 ns/day, 35.577 hours/ns, 7.808 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.86 | 127.86 | 127.86 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038382 | 0.038382 | 0.038382 | 0.0 | 0.03 Output | 5.94e-05 | 5.94e-05 | 5.94e-05 | 0.0 | 0.00 Modify | 0.15796 | 0.15796 | 0.15796 | 0.0 | 0.12 Other | | 0.01886 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358586.0 ave 358586 max 358586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358586 Ave neighs/atom = 89.646500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.935032007142, Press = -643.473292216787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17518.314 -17518.314 -17660.975 -17660.975 275.98867 275.98867 44092.604 44092.604 -5.0801462 -5.0801462 6000 -17512.792 -17512.792 -17651.05 -17651.05 267.46981 267.46981 44056.37 44056.37 2349.2967 2349.2967 Loop time of 121.238 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.677 hours/ns, 8.248 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.94 | 120.94 | 120.94 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038208 | 0.038208 | 0.038208 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.24191 | 0.24191 | 0.24191 | 0.0 | 0.20 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357602.0 ave 357602 max 357602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357602 Ave neighs/atom = 89.400500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.723913714283, Press = 26.5611009365149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.792 -17512.792 -17651.05 -17651.05 267.46981 267.46981 44056.37 44056.37 2349.2967 2349.2967 7000 -17518.01 -17518.01 -17658.526 -17658.526 271.8375 271.8375 44152.713 44152.713 -2274.3688 -2274.3688 Loop time of 116.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.740 ns/day, 32.446 hours/ns, 8.561 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.5 | 116.5 | 116.5 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058477 | 0.058477 | 0.058477 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.22349 | 0.22349 | 0.22349 | 0.0 | 0.19 Other | | 0.01864 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360036.0 ave 360036 max 360036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360036 Ave neighs/atom = 90.009000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.042841654727, Press = -10.2694059049365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17518.01 -17518.01 -17658.526 -17658.526 271.8375 271.8375 44152.713 44152.713 -2274.3688 -2274.3688 8000 -17515.475 -17515.475 -17659.55 -17659.55 278.72342 278.72342 44088.001 44088.001 283.82164 283.82164 Loop time of 114.427 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.785 hours/ns, 8.739 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.19 | 114.19 | 114.19 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058227 | 0.058227 | 0.058227 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16362 | 0.16362 | 0.16362 | 0.0 | 0.14 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357042.0 ave 357042 max 357042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357042 Ave neighs/atom = 89.260500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.000627814761, Press = -18.6876039546821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17515.475 -17515.475 -17659.55 -17659.55 278.72342 278.72342 44088.001 44088.001 283.82164 283.82164 9000 -17509.229 -17509.229 -17651.906 -17651.906 276.01808 276.01808 44098.302 44098.302 640.64757 640.64757 Loop time of 114.681 on 1 procs for 1000 steps with 4000 atoms Performance: 0.753 ns/day, 31.856 hours/ns, 8.720 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.41 | 114.41 | 114.41 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050972 | 0.050972 | 0.050972 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2033 | 0.2033 | 0.2033 | 0.0 | 0.18 Other | | 0.01982 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357986.0 ave 357986 max 357986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357986 Ave neighs/atom = 89.496500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.372108937579, Press = -2.41832081093329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17509.229 -17509.229 -17651.906 -17651.906 276.01808 276.01808 44098.302 44098.302 640.64757 640.64757 10000 -17517.005 -17517.005 -17653.977 -17653.977 264.98099 264.98099 44121.441 44121.441 -621.38195 -621.38195 Loop time of 113.735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.593 hours/ns, 8.792 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.48 | 113.48 | 113.48 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058106 | 0.058106 | 0.058106 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18228 | 0.18228 | 0.18228 | 0.0 | 0.16 Other | | 0.01863 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359080.0 ave 359080 max 359080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359080 Ave neighs/atom = 89.770000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.405140647049, Press = -5.72120550207938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17517.005 -17517.005 -17653.977 -17653.977 264.98099 264.98099 44121.441 44121.441 -621.38195 -621.38195 11000 -17519.905 -17519.905 -17660.085 -17660.085 271.18722 271.18722 44067.532 44067.532 1027.4038 1027.4038 Loop time of 117.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.643 hours/ns, 8.510 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.22 | 117.22 | 117.22 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037941 | 0.037941 | 0.037941 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.22114 | 0.22114 | 0.22114 | 0.0 | 0.19 Other | | 0.03854 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358230.0 ave 358230 max 358230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358230 Ave neighs/atom = 89.557500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.369039339353, Press = -12.583118757086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17519.905 -17519.905 -17660.085 -17660.085 271.18722 271.18722 44067.532 44067.532 1027.4038 1027.4038 12000 -17514.609 -17514.609 -17655.976 -17655.976 273.48523 273.48523 44073.017 44073.017 1287.0136 1287.0136 Loop time of 113.392 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.498 hours/ns, 8.819 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.12 | 113.12 | 113.12 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038471 | 0.038471 | 0.038471 | 0.0 | 0.03 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20423 | 0.20423 | 0.20423 | 0.0 | 0.18 Other | | 0.02899 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358882.0 ave 358882 max 358882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358882 Ave neighs/atom = 89.720500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.118315051787, Press = 7.69691482424585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17514.609 -17514.609 -17655.976 -17655.976 273.48523 273.48523 44073.017 44073.017 1287.0136 1287.0136 13000 -17515.976 -17515.976 -17658.221 -17658.221 275.18138 275.18138 44145.969 44145.969 -2024.1053 -2024.1053 Loop time of 113.419 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.505 hours/ns, 8.817 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.18 | 113.18 | 113.18 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058671 | 0.058671 | 0.058671 | 0.0 | 0.05 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.14 Other | | 0.02021 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359270.0 ave 359270 max 359270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359270 Ave neighs/atom = 89.817500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.06303042093, Press = -6.17805416801973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17515.976 -17515.976 -17658.221 -17658.221 275.18138 275.18138 44145.969 44145.969 -2024.1053 -2024.1053 14000 -17508.578 -17508.578 -17655.389 -17655.389 284.01537 284.01537 44093.725 44093.725 608.8565 608.8565 Loop time of 118.577 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.938 hours/ns, 8.433 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.23 | 118.23 | 118.23 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03844 | 0.03844 | 0.03844 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.29298 | 0.29298 | 0.29298 | 0.0 | 0.25 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357358.0 ave 357358 max 357358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357358 Ave neighs/atom = 89.339500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.084081858366, Press = -5.23998831532247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17508.578 -17508.578 -17655.389 -17655.389 284.01537 284.01537 44093.725 44093.725 608.8565 608.8565 15000 -17516.639 -17516.639 -17656.394 -17656.394 270.36616 270.36616 44097.789 44097.789 138.09799 138.09799 Loop time of 116.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.280 hours/ns, 8.605 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.94 | 115.94 | 115.94 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042259 | 0.042259 | 0.042259 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.20724 | 0.20724 | 0.20724 | 0.0 | 0.18 Other | | 0.01855 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358728.0 ave 358728 max 358728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358728 Ave neighs/atom = 89.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.181081835745, Press = 0.377135451190735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17516.639 -17516.639 -17656.394 -17656.394 270.36616 270.36616 44097.789 44097.789 138.09799 138.09799 16000 -17516.414 -17516.414 -17658.795 -17658.795 275.44541 275.44541 44133.976 44133.976 -1555.87 -1555.87 Loop time of 113.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.535 hours/ns, 8.809 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.3 | 113.3 | 113.3 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038165 | 0.038165 | 0.038165 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16277 | 0.16277 | 0.16277 | 0.0 | 0.14 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358206.0 ave 358206 max 358206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358206 Ave neighs/atom = 89.551500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.216804980581, Press = -5.10980130634839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17516.414 -17516.414 -17658.795 -17658.795 275.44541 275.44541 44133.976 44133.976 -1555.87 -1555.87 17000 -17517.687 -17517.687 -17658.564 -17658.564 272.53611 272.53611 43991.231 43991.231 4386.5704 4386.5704 Loop time of 114.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.774 hours/ns, 8.742 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.11 | 114.11 | 114.11 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057982 | 0.057982 | 0.057982 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.2036 | 0.2036 | 0.2036 | 0.0 | 0.18 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357534.0 ave 357534 max 357534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357534 Ave neighs/atom = 89.383500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.032620073258, Press = -3.85025028714694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17517.687 -17517.687 -17658.564 -17658.564 272.53611 272.53611 43991.231 43991.231 4386.5704 4386.5704 18000 -17518.021 -17518.021 -17657.365 -17657.365 269.57024 269.57024 44109.696 44109.696 -468.09076 -468.09076 Loop time of 119.608 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.225 hours/ns, 8.361 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.36 | 119.36 | 119.36 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04901 | 0.04901 | 0.04901 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.18315 | 0.18315 | 0.18315 | 0.0 | 0.15 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360000.0 ave 360000 max 360000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360000 Ave neighs/atom = 90.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.021781591516, Press = 3.30445272260062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17518.021 -17518.021 -17657.365 -17657.365 269.57024 269.57024 44109.696 44109.696 -468.09076 -468.09076 19000 -17517.384 -17517.384 -17657.127 -17657.127 270.34207 270.34207 44123.034 44123.034 -1024.3808 -1024.3808 Loop time of 117.713 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.698 hours/ns, 8.495 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.43 | 117.43 | 117.43 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058359 | 0.058359 | 0.058359 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20787 | 0.20787 | 0.20787 | 0.0 | 0.18 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358236.0 ave 358236 max 358236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358236 Ave neighs/atom = 89.559000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.05376503651, Press = -3.36332642180993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17517.384 -17517.384 -17657.127 -17657.127 270.34207 270.34207 44123.034 44123.034 -1024.3808 -1024.3808 20000 -17512.567 -17512.567 -17652.095 -17652.095 269.92504 269.92504 44080.818 44080.818 1252.7699 1252.7699 Loop time of 113.062 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.406 hours/ns, 8.845 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.82 | 112.82 | 112.82 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038322 | 0.038322 | 0.038322 | 0.0 | 0.03 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18492 | 0.18492 | 0.18492 | 0.0 | 0.16 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358024.0 ave 358024 max 358024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358024 Ave neighs/atom = 89.506000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.131412592727, Press = -1.24646578674814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17512.567 -17512.567 -17652.095 -17652.095 269.92504 269.92504 44080.818 44080.818 1252.7699 1252.7699 21000 -17517.46 -17517.46 -17656.743 -17656.743 269.45253 269.45253 44124.991 44124.991 -1023.5579 -1023.5579 Loop time of 112.762 on 1 procs for 1000 steps with 4000 atoms Performance: 0.766 ns/day, 31.323 hours/ns, 8.868 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.45 | 112.45 | 112.45 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038327 | 0.038327 | 0.038327 | 0.0 | 0.03 Output | 6.35e-05 | 6.35e-05 | 6.35e-05 | 0.0 | 0.00 Modify | 0.25227 | 0.25227 | 0.25227 | 0.0 | 0.22 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359366.0 ave 359366 max 359366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359366 Ave neighs/atom = 89.841500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.109606704376, Press = 0.217307076104492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17517.46 -17517.46 -17656.743 -17656.743 269.45253 269.45253 44124.991 44124.991 -1023.5579 -1023.5579 22000 -17516.981 -17516.981 -17658.964 -17658.964 274.67423 274.67423 44107.453 44107.453 -561.03776 -561.03776 Loop time of 115.226 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 32.007 hours/ns, 8.679 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.96 | 114.96 | 114.96 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058506 | 0.058506 | 0.058506 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.18332 | 0.18332 | 0.18332 | 0.0 | 0.16 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358032.0 ave 358032 max 358032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358032 Ave neighs/atom = 89.508000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.132969051621, Press = -5.47690432286168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17516.981 -17516.981 -17658.964 -17658.964 274.67423 274.67423 44107.453 44107.453 -561.03776 -561.03776 23000 -17515.723 -17515.723 -17655.845 -17655.845 271.07605 271.07605 44048.214 44048.214 2258.8662 2258.8662 Loop time of 114.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.833 hours/ns, 8.726 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.31 | 114.31 | 114.31 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058387 | 0.058387 | 0.058387 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.19476 | 0.19476 | 0.19476 | 0.0 | 0.17 Other | | 0.04024 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358184.0 ave 358184 max 358184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358184 Ave neighs/atom = 89.546000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.142296389861, Press = 1.06932994827531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17515.723 -17515.723 -17655.845 -17655.845 271.07605 271.07605 44048.214 44048.214 2258.8662 2258.8662 24000 -17514.565 -17514.565 -17658.306 -17658.306 278.07784 278.07784 44129.455 44129.455 -1321.9354 -1321.9354 Loop time of 118.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.731 ns/day, 32.813 hours/ns, 8.465 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.88 | 117.88 | 117.88 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039407 | 0.039407 | 0.039407 | 0.0 | 0.03 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.1845 | 0.1845 | 0.1845 | 0.0 | 0.16 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359526.0 ave 359526 max 359526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359526 Ave neighs/atom = 89.881500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.139998492484, Press = -0.656705827282591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17514.565 -17514.565 -17658.306 -17658.306 278.07784 278.07784 44129.455 44129.455 -1321.9354 -1321.9354 25000 -17517.611 -17517.611 -17657.251 -17657.251 270.14144 270.14144 44086.466 44086.466 512.03952 512.03952 Loop time of 113.586 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.552 hours/ns, 8.804 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.31 | 113.31 | 113.31 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086983 | 0.086983 | 0.086983 | 0.0 | 0.08 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.1728 | 0.1728 | 0.1728 | 0.0 | 0.15 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357508.0 ave 357508 max 357508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357508 Ave neighs/atom = 89.377000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.075558947463, Press = -1.90507037417756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17517.611 -17517.611 -17657.251 -17657.251 270.14144 270.14144 44086.466 44086.466 512.03952 512.03952 26000 -17515.951 -17515.951 -17657.568 -17657.568 273.96694 273.96694 44083.632 44083.632 602.29755 602.29755 Loop time of 106.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.665 hours/ns, 9.364 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.56 | 106.56 | 106.56 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038089 | 0.038089 | 0.038089 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.18171 | 0.18171 | 0.18171 | 0.0 | 0.17 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358484.0 ave 358484 max 358484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358484 Ave neighs/atom = 89.621000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.062398057113, Press = 0.317434273643828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17515.951 -17515.951 -17657.568 -17657.568 273.96694 273.96694 44083.632 44083.632 602.29755 602.29755 27000 -17519.224 -17519.224 -17659.598 -17659.598 271.5618 271.5618 44147.501 44147.501 -2309.4688 -2309.4688 Loop time of 107.522 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.867 hours/ns, 9.300 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.26 | 107.26 | 107.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038201 | 0.038201 | 0.038201 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20254 | 0.20254 | 0.20254 | 0.0 | 0.19 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358472.0 ave 358472 max 358472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358472 Ave neighs/atom = 89.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.980944916746, Press = -1.35030309617491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17519.224 -17519.224 -17659.598 -17659.598 271.5618 271.5618 44147.501 44147.501 -2309.4688 -2309.4688 28000 -17514.834 -17514.834 -17653.465 -17653.465 268.19104 268.19104 44043.538 44043.538 2663.5974 2663.5974 Loop time of 109.184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.329 hours/ns, 9.159 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.93 | 108.93 | 108.93 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040735 | 0.040735 | 0.040735 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.19023 | 0.19023 | 0.19023 | 0.0 | 0.17 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357360.0 ave 357360 max 357360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357360 Ave neighs/atom = 89.340000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.942943985088, Press = -3.78349224046424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17514.834 -17514.834 -17653.465 -17653.465 268.19104 268.19104 44043.538 44043.538 2663.5974 2663.5974 29000 -17516.288 -17516.288 -17659.659 -17659.659 277.3604 277.3604 44088.845 44088.845 288.46464 288.46464 Loop time of 106.676 on 1 procs for 1000 steps with 4000 atoms Performance: 0.810 ns/day, 29.632 hours/ns, 9.374 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.44 | 106.44 | 106.44 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03806 | 0.03806 | 0.03806 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18225 | 0.18225 | 0.18225 | 0.0 | 0.17 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359944.0 ave 359944 max 359944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359944 Ave neighs/atom = 89.986000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.895094170879, Press = 0.878212261975569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17516.288 -17516.288 -17659.659 -17659.659 277.3604 277.3604 44088.845 44088.845 288.46464 288.46464 30000 -17518.129 -17518.129 -17659.713 -17659.713 273.90282 273.90282 44114.294 44114.294 -848.01466 -848.01466 Loop time of 107.127 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.757 hours/ns, 9.335 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.91 | 106.91 | 106.91 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038211 | 0.038211 | 0.038211 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16224 | 0.16224 | 0.16224 | 0.0 | 0.15 Other | | 0.01875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358210.0 ave 358210 max 358210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358210 Ave neighs/atom = 89.552500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.922731777084, Press = -1.18673637416207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17518.129 -17518.129 -17659.713 -17659.713 273.90282 273.90282 44114.294 44114.294 -848.01466 -848.01466 31000 -17512.282 -17512.282 -17652.272 -17652.272 270.82027 270.82027 44075.848 44075.848 1495.772 1495.772 Loop time of 107.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.843 hours/ns, 9.308 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.21 | 107.21 | 107.21 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038315 | 0.038315 | 0.038315 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16261 | 0.16261 | 0.16261 | 0.0 | 0.15 Other | | 0.0199 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357692.0 ave 357692 max 357692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357692 Ave neighs/atom = 89.423000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.96353219499, Press = -0.6106482250629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17512.282 -17512.282 -17652.272 -17652.272 270.82027 270.82027 44075.848 44075.848 1495.772 1495.772 32000 -17516.183 -17516.183 -17656.264 -17656.264 270.99501 270.99501 44117.334 44117.334 -676.77298 -676.77298 Loop time of 106.365 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.546 hours/ns, 9.402 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.13 | 106.13 | 106.13 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038361 | 0.038361 | 0.038361 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.17908 | 0.17908 | 0.17908 | 0.0 | 0.17 Other | | 0.01869 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359602.0 ave 359602 max 359602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359602 Ave neighs/atom = 89.900500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.988443678719, Press = 0.229841362557059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17516.183 -17516.183 -17656.264 -17656.264 270.99501 270.99501 44117.334 44117.334 -676.77298 -676.77298 33000 -17513.968 -17513.968 -17658.123 -17658.123 278.87739 278.87739 44134.449 44134.449 -1492.3464 -1492.3464 Loop time of 112.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.769 ns/day, 31.225 hours/ns, 8.896 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.15 | 112.15 | 112.15 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043469 | 0.043469 | 0.043469 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.19661 | 0.19661 | 0.19661 | 0.0 | 0.17 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358400.0 ave 358400 max 358400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358400 Ave neighs/atom = 89.600000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.996413104102, Press = -3.0234498003648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17513.968 -17513.968 -17658.123 -17658.123 278.87739 278.87739 44134.449 44134.449 -1492.3464 -1492.3464 34000 -17519.802 -17519.802 -17659.925 -17659.925 271.07749 271.07749 44028.792 44028.792 2643.8701 2643.8701 Loop time of 105.527 on 1 procs for 1000 steps with 4000 atoms Performance: 0.819 ns/day, 29.313 hours/ns, 9.476 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.31 | 105.31 | 105.31 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038654 | 0.038654 | 0.038654 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.16274 | 0.16274 | 0.16274 | 0.0 | 0.15 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357698.0 ave 357698 max 357698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357698 Ave neighs/atom = 89.424500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.953164312892, Press = -0.314119056009677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17519.802 -17519.802 -17659.925 -17659.925 271.07749 271.07749 44028.792 44028.792 2643.8701 2643.8701 35000 -17515.544 -17515.544 -17655.146 -17655.146 270.06935 270.06935 44127.516 44127.516 -1001.2575 -1001.2575 Loop time of 102.779 on 1 procs for 1000 steps with 4000 atoms Performance: 0.841 ns/day, 28.550 hours/ns, 9.730 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.54 | 102.54 | 102.54 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037977 | 0.037977 | 0.037977 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18168 | 0.18168 | 0.18168 | 0.0 | 0.18 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359332.0 ave 359332 max 359332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359332 Ave neighs/atom = 89.833000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.941640884643, Press = 0.248165120658608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17515.544 -17515.544 -17655.146 -17655.146 270.06935 270.06935 44127.516 44127.516 -1001.2575 -1001.2575 36000 -17519.861 -17519.861 -17659.614 -17659.614 270.36077 270.36077 44099.79 44099.79 -252.48428 -252.48428 Loop time of 98.6879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.413 hours/ns, 10.133 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.468 | 98.468 | 98.468 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038347 | 0.038347 | 0.038347 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16284 | 0.16284 | 0.16284 | 0.0 | 0.17 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357934.0 ave 357934 max 357934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357934 Ave neighs/atom = 89.483500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.887150638926, Press = -1.59536116648624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17519.861 -17519.861 -17659.614 -17659.614 270.36077 270.36077 44099.79 44099.79 -252.48428 -252.48428 37000 -17514.523 -17514.523 -17657.641 -17657.641 276.87174 276.87174 44073.006 44073.006 1165.0935 1165.0935 Loop time of 96.9441 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.929 hours/ns, 10.315 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.703 | 96.703 | 96.703 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038334 | 0.038334 | 0.038334 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.18378 | 0.18378 | 0.18378 | 0.0 | 0.19 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357966.0 ave 357966 max 357966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357966 Ave neighs/atom = 89.491500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.862205022288, Press = 0.129114483668843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17514.523 -17514.523 -17657.641 -17657.641 276.87174 276.87174 44073.006 44073.006 1165.0935 1165.0935 38000 -17511.939 -17511.939 -17654.714 -17654.714 276.20764 276.20764 44142.883 44142.883 -1495.3179 -1495.3179 Loop time of 95.4654 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.518 hours/ns, 10.475 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.247 | 95.247 | 95.247 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037954 | 0.037954 | 0.037954 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16219 | 0.16219 | 0.16219 | 0.0 | 0.17 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358598.0 ave 358598 max 358598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358598 Ave neighs/atom = 89.649500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853929701052, Press = 0.204353902593792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17511.939 -17511.939 -17654.714 -17654.714 276.20764 276.20764 44142.883 44142.883 -1495.3179 -1495.3179 39000 -17516.904 -17516.904 -17658.392 -17658.392 273.7186 273.7186 44105.316 44105.316 -277.61814 -277.61814 Loop time of 96.9851 on 1 procs for 1000 steps with 4000 atoms Performance: 0.891 ns/day, 26.940 hours/ns, 10.311 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.767 | 96.767 | 96.767 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038047 | 0.038047 | 0.038047 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16108 | 0.16108 | 0.16108 | 0.0 | 0.17 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357738.0 ave 357738 max 357738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357738 Ave neighs/atom = 89.434500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.9026887399, Press = -3.07527566851607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17516.904 -17516.904 -17658.392 -17658.392 273.7186 273.7186 44105.316 44105.316 -277.61814 -277.61814 40000 -17513.932 -17513.932 -17655.91 -17655.91 274.66574 274.66574 44059.952 44059.952 1847.1596 1847.1596 Loop time of 96.6411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.845 hours/ns, 10.348 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.401 | 96.401 | 96.401 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03843 | 0.03843 | 0.03843 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18252 | 0.18252 | 0.18252 | 0.0 | 0.19 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358048.0 ave 358048 max 358048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358048 Ave neighs/atom = 89.512000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.916744207488, Press = 0.490011725930416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17513.932 -17513.932 -17655.91 -17655.91 274.66574 274.66574 44059.952 44059.952 1847.1596 1847.1596 41000 -17518.448 -17518.448 -17661.092 -17661.092 275.95583 275.95583 44117.197 44117.197 -1101.4806 -1101.4806 Loop time of 97.9217 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.200 hours/ns, 10.212 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.662 | 97.662 | 97.662 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038036 | 0.038036 | 0.038036 | 0.0 | 0.04 Output | 4.83e-05 | 4.83e-05 | 4.83e-05 | 0.0 | 0.00 Modify | 0.20288 | 0.20288 | 0.20288 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359082.0 ave 359082 max 359082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359082 Ave neighs/atom = 89.770500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.927526055027, Press = -0.406900270981794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17518.448 -17518.448 -17661.092 -17661.092 275.95583 275.95583 44117.197 44117.197 -1101.4806 -1101.4806 42000 -17515.216 -17515.216 -17657.787 -17657.787 275.81341 275.81341 44105.274 44105.274 -277.59532 -277.59532 Loop time of 96.207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.724 hours/ns, 10.394 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.985 | 95.985 | 95.985 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037871 | 0.037871 | 0.037871 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16507 | 0.16507 | 0.16507 | 0.0 | 0.17 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357304.0 ave 357304 max 357304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357304 Ave neighs/atom = 89.326000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.89797866825, Press = -1.00658344487006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17515.216 -17515.216 -17657.787 -17657.787 275.81341 275.81341 44105.274 44105.274 -277.59532 -277.59532 43000 -17519.259 -17519.259 -17659.03 -17659.03 270.39567 270.39567 44064.408 44064.408 1230.4972 1230.4972 Loop time of 97.6024 on 1 procs for 1000 steps with 4000 atoms Performance: 0.885 ns/day, 27.112 hours/ns, 10.246 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.382 | 97.382 | 97.382 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038808 | 0.038808 | 0.038808 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.17 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358210.0 ave 358210 max 358210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358210 Ave neighs/atom = 89.552500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.86704667968, Press = -0.0291166319986427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17519.259 -17519.259 -17659.03 -17659.03 270.39567 270.39567 44064.408 44064.408 1230.4972 1230.4972 44000 -17515.822 -17515.822 -17657.749 -17657.749 274.56669 274.56669 44143.458 44143.458 -1849.3743 -1849.3743 Loop time of 92.1417 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.595 hours/ns, 10.853 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.921 | 91.921 | 91.921 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040694 | 0.040694 | 0.040694 | 0.0 | 0.04 Output | 5.82e-05 | 5.82e-05 | 5.82e-05 | 0.0 | 0.00 Modify | 0.16145 | 0.16145 | 0.16145 | 0.0 | 0.18 Other | | 0.01864 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358250.0 ave 358250 max 358250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358250 Ave neighs/atom = 89.562500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.864816170721, Press = 0.799331652114902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17515.822 -17515.822 -17657.749 -17657.749 274.56669 274.56669 44143.458 44143.458 -1849.3743 -1849.3743 45000 -17514.766 -17514.766 -17655.395 -17655.395 272.05552 272.05552 44116.908 44116.908 -546.98426 -546.98426 Loop time of 90.6006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.167 hours/ns, 11.037 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.384 | 90.384 | 90.384 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037819 | 0.037819 | 0.037819 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.16077 | 0.16077 | 0.16077 | 0.0 | 0.18 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357386.0 ave 357386 max 357386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357386 Ave neighs/atom = 89.346500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870263150528, Press = -1.78277245249839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17514.766 -17514.766 -17655.395 -17655.395 272.05552 272.05552 44116.908 44116.908 -546.98426 -546.98426 46000 -17520.167 -17520.167 -17657.843 -17657.843 266.34377 266.34377 44055.288 44055.288 1776.5242 1776.5242 Loop time of 90.6821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.189 hours/ns, 11.028 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.464 | 90.464 | 90.464 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037692 | 0.037692 | 0.037692 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16158 | 0.16158 | 0.16158 | 0.0 | 0.18 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358166.0 ave 358166 max 358166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358166 Ave neighs/atom = 89.541500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.852763432828, Press = 0.230044808469038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17520.167 -17520.167 -17657.843 -17657.843 266.34377 266.34377 44055.288 44055.288 1776.5242 1776.5242 47000 -17512.66 -17512.66 -17654.574 -17654.574 274.54068 274.54068 44155.143 44155.143 -1943.2394 -1943.2394 Loop time of 90.1965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.055 hours/ns, 11.087 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.98 | 89.98 | 89.98 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037563 | 0.037563 | 0.037563 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16034 | 0.16034 | 0.16034 | 0.0 | 0.18 Other | | 0.01857 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358846.0 ave 358846 max 358846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358846 Ave neighs/atom = 89.711500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.859691528507, Press = -0.0624017234029016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17512.66 -17512.66 -17654.574 -17654.574 274.54068 274.54068 44155.143 44155.143 -1943.2394 -1943.2394 48000 -17517.334 -17517.334 -17660.792 -17660.792 277.52918 277.52918 44084.472 44084.472 344.53235 344.53235 Loop time of 89.9699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.992 hours/ns, 11.115 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.754 | 89.754 | 89.754 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037505 | 0.037505 | 0.037505 | 0.0 | 0.04 Output | 4.19e-05 | 4.19e-05 | 4.19e-05 | 0.0 | 0.00 Modify | 0.15965 | 0.15965 | 0.15965 | 0.0 | 0.18 Other | | 0.01838 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 357318.0 ave 357318 max 357318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 357318 Ave neighs/atom = 89.329500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.883666368216, Press = -1.34123794102741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17517.334 -17517.334 -17660.792 -17660.792 277.52918 277.52918 44084.472 44084.472 344.53235 344.53235 49000 -17513.192 -17513.192 -17656.634 -17656.634 277.49835 277.49835 44085.839 44085.839 684.37757 684.37757 Loop time of 90.7413 on 1 procs for 1000 steps with 4000 atoms Performance: 0.952 ns/day, 25.206 hours/ns, 11.020 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.524 | 90.524 | 90.524 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037731 | 0.037731 | 0.037731 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16064 | 0.16064 | 0.16064 | 0.0 | 0.18 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358010.0 ave 358010 max 358010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358010 Ave neighs/atom = 89.502500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.934443211063, Press = 0.269432833936217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17513.192 -17513.192 -17656.634 -17656.634 277.49835 277.49835 44085.839 44085.839 684.37757 684.37757 50000 -17517.006 -17517.006 -17656.442 -17656.442 269.74964 269.74964 44119.152 44119.152 -768.10996 -768.10996 Loop time of 90.4787 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.133 hours/ns, 11.052 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.262 | 90.262 | 90.262 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037639 | 0.037639 | 0.037639 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16037 | 0.16037 | 0.16037 | 0.0 | 0.18 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358458.0 ave 358458 max 358458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358458 Ave neighs/atom = 89.614500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.958619017963, Press = -0.421718767406149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17517.006 -17517.006 -17656.442 -17656.442 269.74964 269.74964 44119.152 44119.152 -768.10996 -768.10996 51000 -17515.17 -17515.17 -17659.049 -17659.049 278.34438 278.34438 44095.729 44095.729 64.799268 64.799268 Loop time of 91.2076 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.335 hours/ns, 10.964 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.989 | 90.989 | 90.989 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038046 | 0.038046 | 0.038046 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.18 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358014.0 ave 358014 max 358014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358014 Ave neighs/atom = 89.503500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.973615255114, Press = -0.532058799929807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17515.17 -17515.17 -17659.049 -17659.049 278.34438 278.34438 44095.729 44095.729 64.799268 64.799268 52000 -17519.053 -17519.053 -17658.694 -17658.694 270.14627 270.14627 44086.696 44086.696 318.92283 318.92283 Loop time of 88.4708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.977 ns/day, 24.575 hours/ns, 11.303 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.257 | 88.257 | 88.257 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037041 | 0.037041 | 0.037041 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15802 | 0.15802 | 0.15802 | 0.0 | 0.18 Other | | 0.01822 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358160.0 ave 358160 max 358160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358160 Ave neighs/atom = 89.540000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 44099.9630985336 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0