# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.961 43665.961 4212.4642 4212.4642 1000 -17443.797 -17443.797 -17625.782 -17625.782 352.06259 352.06259 44224.602 44224.602 -938.72367 -938.72367 Loop time of 118.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.728 ns/day, 32.951 hours/ns, 8.430 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.32 | 118.32 | 118.32 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057791 | 0.057791 | 0.057791 | 0.0 | 0.05 Output | 5.17e-05 | 5.17e-05 | 5.17e-05 | 0.0 | 0.00 Modify | 0.2237 | 0.2237 | 0.2237 | 0.0 | 0.19 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.797 -17443.797 -17625.782 -17625.782 352.06259 352.06259 44224.602 44224.602 -938.72367 -938.72367 2000 -17454.638 -17454.638 -17621.337 -17621.337 322.48992 322.48992 44221.433 44221.433 -764.51761 -764.51761 Loop time of 128.548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.708 hours/ns, 7.779 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.25 | 128.25 | 128.25 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039785 | 0.039785 | 0.039785 | 0.0 | 0.03 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.24063 | 0.24063 | 0.24063 | 0.0 | 0.19 Other | | 0.01842 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359480.0 ave 359480 max 359480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359480 Ave neighs/atom = 89.870000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.638 -17454.638 -17621.337 -17621.337 322.48992 322.48992 44221.433 44221.433 -764.51761 -764.51761 3000 -17453.865 -17453.865 -17625.374 -17625.374 331.7951 331.7951 44187.751 44187.751 368.4196 368.4196 Loop time of 129.627 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 36.008 hours/ns, 7.714 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.31 | 129.31 | 129.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061925 | 0.061925 | 0.061925 | 0.0 | 0.05 Output | 4.09e-05 | 4.09e-05 | 4.09e-05 | 0.0 | 0.00 Modify | 0.23544 | 0.23544 | 0.23544 | 0.0 | 0.18 Other | | 0.01836 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361066.0 ave 361066 max 361066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361066 Ave neighs/atom = 90.266500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.865 -17453.865 -17625.374 -17625.374 331.7951 331.7951 44187.751 44187.751 368.4196 368.4196 4000 -17450.629 -17450.629 -17622.985 -17622.985 333.43389 333.43389 44185.001 44185.001 733.8782 733.8782 Loop time of 126.181 on 1 procs for 1000 steps with 4000 atoms Performance: 0.685 ns/day, 35.050 hours/ns, 7.925 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.81 | 125.81 | 125.81 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058165 | 0.058165 | 0.058165 | 0.0 | 0.05 Output | 4.21e-05 | 4.21e-05 | 4.21e-05 | 0.0 | 0.00 Modify | 0.29454 | 0.29454 | 0.29454 | 0.0 | 0.23 Other | | 0.01931 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360914.0 ave 360914 max 360914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360914 Ave neighs/atom = 90.228500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.629 -17450.629 -17622.985 -17622.985 333.43389 333.43389 44185.001 44185.001 733.8782 733.8782 5000 -17455.925 -17455.925 -17628.161 -17628.161 333.20261 333.20261 44213.02 44213.02 -832.20591 -832.20591 Loop time of 127.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.676 ns/day, 35.514 hours/ns, 7.822 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.61 | 127.61 | 127.61 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037638 | 0.037638 | 0.037638 | 0.0 | 0.03 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.17888 | 0.17888 | 0.17888 | 0.0 | 0.14 Other | | 0.02277 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360928.0 ave 360928 max 360928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360928 Ave neighs/atom = 90.232000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.231659958833, Press = -464.090183031054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.925 -17455.925 -17628.161 -17628.161 333.20261 333.20261 44213.02 44213.02 -832.20591 -832.20591 6000 -17449.498 -17449.498 -17618.373 -17618.373 326.70037 326.70037 44244.9 44244.9 -1357.8331 -1357.8331 Loop time of 129.583 on 1 procs for 1000 steps with 4000 atoms Performance: 0.667 ns/day, 35.995 hours/ns, 7.717 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.3 | 129.3 | 129.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057826 | 0.057826 | 0.057826 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20252 | 0.20252 | 0.20252 | 0.0 | 0.16 Other | | 0.01846 | | | 0.01 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359660.0 ave 359660 max 359660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359660 Ave neighs/atom = 89.915000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.71738847781, Press = 2.11359276358315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.498 -17449.498 -17618.373 -17618.373 326.70037 326.70037 44244.9 44244.9 -1357.8331 -1357.8331 7000 -17455.464 -17455.464 -17627.875 -17627.875 333.54178 333.54178 44154.339 44154.339 1633.1492 1633.1492 Loop time of 120.733 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.537 hours/ns, 8.283 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.4 | 120.4 | 120.4 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057739 | 0.057739 | 0.057739 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.25918 | 0.25918 | 0.25918 | 0.0 | 0.21 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360780.0 ave 360780 max 360780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360780 Ave neighs/atom = 90.195000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.98967864087, Press = 25.9971516493958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.464 -17455.464 -17627.875 -17627.875 333.54178 333.54178 44154.339 44154.339 1633.1492 1633.1492 8000 -17452.291 -17452.291 -17624.297 -17624.297 332.75705 332.75705 44144.962 44144.962 2241.5317 2241.5317 Loop time of 112.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.140 hours/ns, 8.920 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.82 | 111.82 | 111.82 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066317 | 0.066317 | 0.066317 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.19431 | 0.19431 | 0.19431 | 0.0 | 0.17 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360802.0 ave 360802 max 360802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360802 Ave neighs/atom = 90.200500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.905285267767, Press = -15.0419263115305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17452.291 -17452.291 -17624.297 -17624.297 332.75705 332.75705 44144.962 44144.962 2241.5317 2241.5317 9000 -17455.621 -17455.621 -17627.248 -17627.248 332.02434 332.02434 44210.456 44210.456 -779.67324 -779.67324 Loop time of 116.136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.744 ns/day, 32.260 hours/ns, 8.611 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.9 | 115.9 | 115.9 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037692 | 0.037692 | 0.037692 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.18252 | 0.18252 | 0.18252 | 0.0 | 0.16 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361724.0 ave 361724 max 361724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361724 Ave neighs/atom = 90.431000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.696007816722, Press = -11.6267131681415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17455.621 -17455.621 -17627.248 -17627.248 332.02434 332.02434 44210.456 44210.456 -779.67324 -779.67324 10000 -17453.839 -17453.839 -17629.789 -17629.789 340.38689 340.38689 44211.435 44211.435 -873.89646 -873.89646 Loop time of 113.96 on 1 procs for 1000 steps with 4000 atoms Performance: 0.758 ns/day, 31.655 hours/ns, 8.775 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.66 | 113.66 | 113.66 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056082 | 0.056082 | 0.056082 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20187 | 0.20187 | 0.20187 | 0.0 | 0.18 Other | | 0.03841 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360352.0 ave 360352 max 360352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360352 Ave neighs/atom = 90.088000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.627450935138, Press = -1.10148259323132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17453.839 -17453.839 -17629.789 -17629.789 340.38689 340.38689 44211.435 44211.435 -873.89646 -873.89646 11000 -17449.648 -17449.648 -17621.73 -17621.73 332.90461 332.90461 44189.464 44189.464 690.10496 690.10496 Loop time of 116.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.305 hours/ns, 8.599 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.02 | 116.02 | 116.02 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058107 | 0.058107 | 0.058107 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.20311 | 0.20311 | 0.20311 | 0.0 | 0.17 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359590.0 ave 359590 max 359590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359590 Ave neighs/atom = 89.897500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.44690677908, Press = 0.740501119679254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17449.648 -17449.648 -17621.73 -17621.73 332.90461 332.90461 44189.464 44189.464 690.10496 690.10496 12000 -17454.649 -17454.649 -17624.859 -17624.859 329.28159 329.28159 44159.638 44159.638 1481.5263 1481.5263 Loop time of 110.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.784 ns/day, 30.613 hours/ns, 9.074 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.93 | 109.93 | 109.93 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040351 | 0.040351 | 0.040351 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.22091 | 0.22091 | 0.22091 | 0.0 | 0.20 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361320.0 ave 361320 max 361320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361320 Ave neighs/atom = 90.330000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.556936873034, Press = -5.71629070136458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.649 -17454.649 -17624.859 -17624.859 329.28159 329.28159 44159.638 44159.638 1481.5263 1481.5263 13000 -17451.909 -17451.909 -17623.362 -17623.362 331.68753 331.68753 44237.863 44237.863 -1497.5292 -1497.5292 Loop time of 112.48 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.244 hours/ns, 8.890 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.23 | 112.23 | 112.23 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039032 | 0.039032 | 0.039032 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.1879 | 0.1879 | 0.1879 | 0.0 | 0.17 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361564.0 ave 361564 max 361564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361564 Ave neighs/atom = 90.391000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.874979786019, Press = -10.4035137378307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17451.909 -17451.909 -17623.362 -17623.362 331.68753 331.68753 44237.863 44237.863 -1497.5292 -1497.5292 14000 -17459.173 -17459.173 -17627.653 -17627.653 325.93658 325.93658 44246.047 44246.047 -2357.6774 -2357.6774 Loop time of 113.817 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.616 hours/ns, 8.786 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.58 | 113.58 | 113.58 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03766 | 0.03766 | 0.03766 | 0.0 | 0.03 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16237 | 0.16237 | 0.16237 | 0.0 | 0.14 Other | | 0.03888 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360352.0 ave 360352 max 360352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360352 Ave neighs/atom = 90.088000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.764304645569, Press = 4.21409867127031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17459.173 -17459.173 -17627.653 -17627.653 325.93658 325.93658 44246.047 44246.047 -2357.6774 -2357.6774 15000 -17454.055 -17454.055 -17627.066 -17627.066 334.70172 334.70172 44168.097 44168.097 1036.176 1036.176 Loop time of 112.516 on 1 procs for 1000 steps with 4000 atoms Performance: 0.768 ns/day, 31.254 hours/ns, 8.888 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.28 | 112.28 | 112.28 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037284 | 0.037284 | 0.037284 | 0.0 | 0.03 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.18088 | 0.18088 | 0.18088 | 0.0 | 0.16 Other | | 0.01837 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359514.0 ave 359514 max 359514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359514 Ave neighs/atom = 89.878500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.842711032969, Press = 1.84401988877191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17454.055 -17454.055 -17627.066 -17627.066 334.70172 334.70172 44168.097 44168.097 1036.176 1036.176 16000 -17452.464 -17452.464 -17622.685 -17622.685 329.30384 329.30384 44175.276 44175.276 1210.6763 1210.6763 Loop time of 113.571 on 1 procs for 1000 steps with 4000 atoms Performance: 0.761 ns/day, 31.547 hours/ns, 8.805 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.33 | 113.33 | 113.33 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037221 | 0.037221 | 0.037221 | 0.0 | 0.03 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.1882 | 0.1882 | 0.1882 | 0.0 | 0.17 Other | | 0.01864 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361190.0 ave 361190 max 361190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361190 Ave neighs/atom = 90.297500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.711665977343, Press = -3.15584954846763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17452.464 -17452.464 -17622.685 -17622.685 329.30384 329.30384 44175.276 44175.276 1210.6763 1210.6763 17000 -17458.306 -17458.306 -17630.252 -17630.252 332.64198 332.64198 44214.353 44214.353 -1192.389 -1192.389 Loop time of 112.098 on 1 procs for 1000 steps with 4000 atoms Performance: 0.771 ns/day, 31.138 hours/ns, 8.921 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.8 | 111.8 | 111.8 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085055 | 0.085055 | 0.085055 | 0.0 | 0.08 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.18535 | 0.18535 | 0.18535 | 0.0 | 0.17 Other | | 0.02429 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360824.0 ave 360824 max 360824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360824 Ave neighs/atom = 90.206000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.653145849514, Press = -4.02887183928873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17458.306 -17458.306 -17630.252 -17630.252 332.64198 332.64198 44214.353 44214.353 -1192.389 -1192.389 18000 -17450.463 -17450.463 -17621.106 -17621.106 330.12004 330.12004 44247.289 44247.289 -1636.7758 -1636.7758 Loop time of 114.665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.851 hours/ns, 8.721 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.39 | 114.39 | 114.39 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057431 | 0.057431 | 0.057431 | 0.0 | 0.05 Output | 3.85e-05 | 3.85e-05 | 3.85e-05 | 0.0 | 0.00 Modify | 0.20176 | 0.20176 | 0.20176 | 0.0 | 0.18 Other | | 0.01831 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359582.0 ave 359582 max 359582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359582 Ave neighs/atom = 89.895500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.636520268846, Press = 0.773827256500059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17450.463 -17450.463 -17621.106 -17621.106 330.12004 330.12004 44247.289 44247.289 -1636.7758 -1636.7758 19000 -17455.181 -17455.181 -17625.795 -17625.795 330.06287 330.06287 44155.452 44155.452 1664.0885 1664.0885 Loop time of 114.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.843 hours/ns, 8.723 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.37 | 114.37 | 114.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037559 | 0.037559 | 0.037559 | 0.0 | 0.03 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.20631 | 0.20631 | 0.20631 | 0.0 | 0.18 Other | | 0.0185 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359970.0 ave 359970 max 359970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359970 Ave neighs/atom = 89.992500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.691351042973, Press = 2.21870278560946 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17455.181 -17455.181 -17625.795 -17625.795 330.06287 330.06287 44155.452 44155.452 1664.0885 1664.0885 20000 -17453.307 -17453.307 -17621.824 -17621.824 326.00801 326.00801 44162.108 44162.108 1789.2596 1789.2596 Loop time of 117.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.725 hours/ns, 8.488 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.56 | 117.56 | 117.56 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038795 | 0.038795 | 0.038795 | 0.0 | 0.03 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18923 | 0.18923 | 0.18923 | 0.0 | 0.16 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361148.0 ave 361148 max 361148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361148 Ave neighs/atom = 90.287000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.617946391488, Press = -3.26448270452045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17453.307 -17453.307 -17621.824 -17621.824 326.00801 326.00801 44162.108 44162.108 1789.2596 1789.2596 21000 -17458.512 -17458.512 -17628.853 -17628.853 329.53529 329.53529 44222.968 44222.968 -1460.3766 -1460.3766 Loop time of 118.924 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.034 hours/ns, 8.409 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.63 | 118.63 | 118.63 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037674 | 0.037674 | 0.037674 | 0.0 | 0.03 Output | 6.22e-05 | 6.22e-05 | 6.22e-05 | 0.0 | 0.00 Modify | 0.21836 | 0.21836 | 0.21836 | 0.0 | 0.18 Other | | 0.03846 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361562.0 ave 361562 max 361562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361562 Ave neighs/atom = 90.390500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.648545536404, Press = -3.06192206241153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17458.512 -17458.512 -17628.853 -17628.853 329.53529 329.53529 44222.968 44222.968 -1460.3766 -1460.3766 22000 -17451.904 -17451.904 -17625.381 -17625.381 335.60393 335.60393 44206.972 44206.972 -429.87756 -429.87756 Loop time of 115.165 on 1 procs for 1000 steps with 4000 atoms Performance: 0.750 ns/day, 31.990 hours/ns, 8.683 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.89 | 114.89 | 114.89 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057773 | 0.057773 | 0.057773 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.19465 | 0.19465 | 0.19465 | 0.0 | 0.17 Other | | 0.01855 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359928.0 ave 359928 max 359928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359928 Ave neighs/atom = 89.982000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.564339860234, Press = 0.312343162386332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17451.904 -17451.904 -17625.381 -17625.381 335.60393 335.60393 44206.972 44206.972 -429.87756 -429.87756 23000 -17454.892 -17454.892 -17627.027 -17627.027 333.0073 333.0073 44173.424 44173.424 785.74974 785.74974 Loop time of 114.614 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.837 hours/ns, 8.725 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.3 | 114.3 | 114.3 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057506 | 0.057506 | 0.057506 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22217 | 0.22217 | 0.22217 | 0.0 | 0.19 Other | | 0.03838 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360784.0 ave 360784 max 360784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360784 Ave neighs/atom = 90.196000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.576080144365, Press = -0.528974014370239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17454.892 -17454.892 -17627.027 -17627.027 333.0073 333.0073 44173.424 44173.424 785.74974 785.74974 24000 -17451.793 -17451.793 -17625.687 -17625.687 336.40976 336.40976 44198.128 44198.128 -65.080992 -65.080992 Loop time of 112.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.384 hours/ns, 8.851 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.67 | 112.67 | 112.67 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12738 | 0.12738 | 0.12738 | 0.0 | 0.11 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.17105 | 0.17105 | 0.17105 | 0.0 | 0.15 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361004.0 ave 361004 max 361004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361004 Ave neighs/atom = 90.251000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.725727834873, Press = -3.1899490282614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17451.793 -17451.793 -17625.687 -17625.687 336.40976 336.40976 44198.128 44198.128 -65.080992 -65.080992 25000 -17453.349 -17453.349 -17622.955 -17622.955 328.11309 328.11309 44264.389 44264.389 -2578.7657 -2578.7657 Loop time of 116.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.743 ns/day, 32.313 hours/ns, 8.596 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.04 | 116.04 | 116.04 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037906 | 0.037906 | 0.037906 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.22625 | 0.22625 | 0.22625 | 0.0 | 0.19 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360854.0 ave 360854 max 360854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360854 Ave neighs/atom = 90.213500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.734120079269, Press = -1.72320534681898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17453.349 -17453.349 -17622.955 -17622.955 328.11309 328.11309 44264.389 44264.389 -2578.7657 -2578.7657 26000 -17454.649 -17454.649 -17625.762 -17625.762 331.02907 331.02907 44197.582 44197.582 -125.15865 -125.15865 Loop time of 107.672 on 1 procs for 1000 steps with 4000 atoms Performance: 0.802 ns/day, 29.909 hours/ns, 9.287 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.41 | 107.41 | 107.41 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037558 | 0.037558 | 0.037558 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20252 | 0.20252 | 0.20252 | 0.0 | 0.19 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359740.0 ave 359740 max 359740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359740 Ave neighs/atom = 89.935000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.760454466703, Press = 2.43811961515604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17454.649 -17454.649 -17625.762 -17625.762 331.02907 331.02907 44197.582 44197.582 -125.15865 -125.15865 27000 -17450.631 -17450.631 -17627.168 -17627.168 341.52146 341.52146 44154.986 44154.986 1625.1127 1625.1127 Loop time of 108.445 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.124 hours/ns, 9.221 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.2 | 108.2 | 108.2 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03753 | 0.03753 | 0.03753 | 0.0 | 0.03 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.18408 | 0.18408 | 0.18408 | 0.0 | 0.17 Other | | 0.01856 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360616.0 ave 360616 max 360616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360616 Ave neighs/atom = 90.154000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.799743570533, Press = -0.397699781425246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17450.631 -17450.631 -17627.168 -17627.168 341.52146 341.52146 44154.986 44154.986 1625.1127 1625.1127 28000 -17457.331 -17457.331 -17626.808 -17626.808 327.86309 327.86309 44185.45 44185.45 221.54301 221.54301 Loop time of 104.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.823 ns/day, 29.144 hours/ns, 9.531 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.7 | 104.7 | 104.7 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037818 | 0.037818 | 0.037818 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 0.15 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361318.0 ave 361318 max 361318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361318 Ave neighs/atom = 90.329500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.769737380596, Press = -1.80991794743892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17457.331 -17457.331 -17626.808 -17626.808 327.86309 327.86309 44185.45 44185.45 221.54301 221.54301 29000 -17457.455 -17457.455 -17629.091 -17629.091 332.03989 332.03989 44195.386 44195.386 -395.97996 -395.97996 Loop time of 108.204 on 1 procs for 1000 steps with 4000 atoms Performance: 0.798 ns/day, 30.057 hours/ns, 9.242 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.94 | 107.94 | 107.94 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058304 | 0.058304 | 0.058304 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18404 | 0.18404 | 0.18404 | 0.0 | 0.17 Other | | 0.0184 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360532.0 ave 360532 max 360532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360532 Ave neighs/atom = 90.133000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751343921428, Press = -1.32629656635515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17457.455 -17457.455 -17629.091 -17629.091 332.03989 332.03989 44195.386 44195.386 -395.97996 -395.97996 30000 -17450.655 -17450.655 -17623.739 -17623.739 334.84163 334.84163 44210.96 44210.96 -458.90835 -458.90835 Loop time of 108.436 on 1 procs for 1000 steps with 4000 atoms Performance: 0.797 ns/day, 30.121 hours/ns, 9.222 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.19 | 108.19 | 108.19 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057547 | 0.057547 | 0.057547 | 0.0 | 0.05 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.17008 | 0.17008 | 0.17008 | 0.0 | 0.16 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360376.0 ave 360376 max 360376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360376 Ave neighs/atom = 90.094000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.828996043741, Press = -0.671536034522119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17450.655 -17450.655 -17623.739 -17623.739 334.84163 334.84163 44210.96 44210.96 -458.90835 -458.90835 31000 -17452.217 -17452.217 -17625.308 -17625.308 334.85772 334.85772 44196.625 44196.625 40.299934 40.299934 Loop time of 108.054 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 30.015 hours/ns, 9.255 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.82 | 107.82 | 107.82 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037317 | 0.037317 | 0.037317 | 0.0 | 0.03 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.16156 | 0.16156 | 0.16156 | 0.0 | 0.15 Other | | 0.0384 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360818.0 ave 360818 max 360818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360818 Ave neighs/atom = 90.204500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.870030450911, Press = -0.0376700818933315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17452.217 -17452.217 -17625.308 -17625.308 334.85772 334.85772 44196.625 44196.625 40.299934 40.299934 32000 -17456.047 -17456.047 -17626.13 -17626.13 329.03781 329.03781 44168.954 44168.954 1068.2093 1068.2093 Loop time of 106.756 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.655 hours/ns, 9.367 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.5 | 106.5 | 106.5 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057924 | 0.057924 | 0.057924 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18231 | 0.18231 | 0.18231 | 0.0 | 0.17 Other | | 0.01847 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360506.0 ave 360506 max 360506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360506 Ave neighs/atom = 90.126500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.938563126547, Press = -0.785507035385674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17456.047 -17456.047 -17626.13 -17626.13 329.03781 329.03781 44168.954 44168.954 1068.2093 1068.2093 33000 -17454.933 -17454.933 -17627.319 -17627.319 333.493 333.493 44199.226 44199.226 -257.91841 -257.91841 Loop time of 108.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.796 ns/day, 30.152 hours/ns, 9.212 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.31 | 108.31 | 108.31 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0381 | 0.0381 | 0.0381 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18341 | 0.18341 | 0.18341 | 0.0 | 0.17 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360910.0 ave 360910 max 360910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360910 Ave neighs/atom = 90.227500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.952861045207, Press = -2.27465350347835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17454.933 -17454.933 -17627.319 -17627.319 333.493 333.493 44199.226 44199.226 -257.91841 -257.91841 34000 -17451.827 -17451.827 -17623.819 -17623.819 332.7299 332.7299 44249.292 44249.292 -2097.657 -2097.657 Loop time of 106.267 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.519 hours/ns, 9.410 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.01 | 106.01 | 106.01 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037947 | 0.037947 | 0.037947 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.19782 | 0.19782 | 0.19782 | 0.0 | 0.19 Other | | 0.01861 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360308.0 ave 360308 max 360308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360308 Ave neighs/atom = 90.077000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.975788048326, Press = -0.99802214935187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17451.827 -17451.827 -17623.819 -17623.819 332.7299 332.7299 44249.292 44249.292 -2097.657 -2097.657 35000 -17454.973 -17454.973 -17628.115 -17628.115 334.95516 334.95516 44192.955 44192.955 -161.01397 -161.01397 Loop time of 103.32 on 1 procs for 1000 steps with 4000 atoms Performance: 0.836 ns/day, 28.700 hours/ns, 9.679 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.08 | 103.08 | 103.08 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037755 | 0.037755 | 0.037755 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.18232 | 0.18232 | 0.18232 | 0.0 | 0.18 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359728.0 ave 359728 max 359728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359728 Ave neighs/atom = 89.932000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.943276973217, Press = 1.36849589542913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17454.973 -17454.973 -17628.115 -17628.115 334.95516 334.95516 44192.955 44192.955 -161.01397 -161.01397 36000 -17450.739 -17450.739 -17625.038 -17625.038 337.19273 337.19273 44139.057 44139.057 2501.9934 2501.9934 Loop time of 98.7316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.875 ns/day, 27.425 hours/ns, 10.128 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.511 | 98.511 | 98.511 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037882 | 0.037882 | 0.037882 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16301 | 0.16301 | 0.16301 | 0.0 | 0.17 Other | | 0.02003 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360606.0 ave 360606 max 360606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360606 Ave neighs/atom = 90.151500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.969422108044, Press = -0.54380205489553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17450.739 -17450.739 -17625.038 -17625.038 337.19273 337.19273 44139.057 44139.057 2501.9934 2501.9934 37000 -17445.629 -17445.629 -17620.213 -17620.213 337.74544 337.74544 44208.556 44208.556 100.39047 100.39047 Loop time of 99.1506 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.542 hours/ns, 10.086 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.868 | 98.868 | 98.868 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057421 | 0.057421 | 0.057421 | 0.0 | 0.06 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.20282 | 0.20282 | 0.20282 | 0.0 | 0.20 Other | | 0.02206 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361616.0 ave 361616 max 361616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361616 Ave neighs/atom = 90.404000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.975728715904, Press = -2.02308272486307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17445.629 -17445.629 -17620.213 -17620.213 337.74544 337.74544 44208.556 44208.556 100.39047 100.39047 38000 -17453.845 -17453.845 -17624.062 -17624.062 329.29797 329.29797 44227.67 44227.67 -1110.7621 -1110.7621 Loop time of 95.9537 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.654 hours/ns, 10.422 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.736 | 95.736 | 95.736 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037318 | 0.037318 | 0.037318 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.17 Other | | 0.01819 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361302.0 ave 361302 max 361302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361302 Ave neighs/atom = 90.325500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.043477407879, Press = -0.299753198540882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17453.845 -17453.845 -17624.062 -17624.062 329.29797 329.29797 44227.67 44227.67 -1110.7621 -1110.7621 39000 -17447.132 -17447.132 -17621.433 -17621.433 337.19805 337.19805 44204.585 44204.585 215.14955 215.14955 Loop time of 96.213 on 1 procs for 1000 steps with 4000 atoms Performance: 0.898 ns/day, 26.726 hours/ns, 10.394 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.974 | 95.974 | 95.974 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037525 | 0.037525 | 0.037525 | 0.0 | 0.04 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.18288 | 0.18288 | 0.18288 | 0.0 | 0.19 Other | | 0.01836 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360254.0 ave 360254 max 360254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360254 Ave neighs/atom = 90.063500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.088248345107, Press = 0.380934318440732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17447.132 -17447.132 -17621.433 -17621.433 337.19805 337.19805 44204.585 44204.585 215.14955 215.14955 40000 -17451.266 -17451.266 -17626.167 -17626.167 338.3567 338.3567 44180.574 44180.574 646.63786 646.63786 Loop time of 99.3418 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.595 hours/ns, 10.066 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.109 | 99.109 | 99.109 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037726 | 0.037726 | 0.037726 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.17667 | 0.17667 | 0.17667 | 0.0 | 0.18 Other | | 0.01843 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360948.0 ave 360948 max 360948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360948 Ave neighs/atom = 90.237000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.069859880494, Press = -0.792586653332322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17451.266 -17451.266 -17626.167 -17626.167 338.3567 338.3567 44180.574 44180.574 646.63786 646.63786 41000 -17451.744 -17451.744 -17624.281 -17624.281 333.78362 333.78362 44217.156 44217.156 -797.18128 -797.18128 Loop time of 97.2877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.024 hours/ns, 10.279 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.029 | 97.029 | 97.029 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037626 | 0.037626 | 0.037626 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.18244 | 0.18244 | 0.18244 | 0.0 | 0.19 Other | | 0.03845 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360850.0 ave 360850 max 360850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360850 Ave neighs/atom = 90.212500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.04327099871, Press = -1.5784162964227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17451.744 -17451.744 -17624.281 -17624.281 333.78362 333.78362 44217.156 44217.156 -797.18128 -797.18128 42000 -17453.326 -17453.326 -17627.354 -17627.354 336.67007 336.67007 44253.28 44253.28 -2465.6995 -2465.6995 Loop time of 96.3304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.897 ns/day, 26.758 hours/ns, 10.381 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.078 | 96.078 | 96.078 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037416 | 0.037416 | 0.037416 | 0.0 | 0.04 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.1966 | 0.1966 | 0.1966 | 0.0 | 0.20 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360468.0 ave 360468 max 360468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360468 Ave neighs/atom = 90.117000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.993904186074, Press = 0.670193145975769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17453.326 -17453.326 -17627.354 -17627.354 336.67007 336.67007 44253.28 44253.28 -2465.6995 -2465.6995 43000 -17450.031 -17450.031 -17624.189 -17624.189 336.92042 336.92042 44149.988 44149.988 2021.7925 2021.7925 Loop time of 96.8982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.892 ns/day, 26.916 hours/ns, 10.320 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.677 | 96.677 | 96.677 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03832 | 0.03832 | 0.03832 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16391 | 0.16391 | 0.16391 | 0.0 | 0.17 Other | | 0.01848 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359280.0 ave 359280 max 359280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359280 Ave neighs/atom = 89.820000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945675028457, Press = 1.21726091241694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17450.031 -17450.031 -17624.189 -17624.189 336.92042 336.92042 44149.988 44149.988 2021.7925 2021.7925 44000 -17454.986 -17454.986 -17625.913 -17625.913 330.6695 330.6695 44156.709 44156.709 1587.9819 1587.9819 Loop time of 92.6375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.733 hours/ns, 10.795 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.421 | 92.421 | 92.421 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037112 | 0.037112 | 0.037112 | 0.0 | 0.04 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.16134 | 0.16134 | 0.16134 | 0.0 | 0.17 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361892.0 ave 361892 max 361892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361892 Ave neighs/atom = 90.473000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.94285802268, Press = -1.11712849773171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17454.986 -17454.986 -17625.913 -17625.913 330.6695 330.6695 44156.709 44156.709 1587.9819 1587.9819 45000 -17448.4 -17448.4 -17624.156 -17624.156 340.01247 340.01247 44231.23 44231.23 -1262.9231 -1262.9231 Loop time of 91.3848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.385 hours/ns, 10.943 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.167 | 91.167 | 91.167 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037586 | 0.037586 | 0.037586 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16217 | 0.16217 | 0.16217 | 0.0 | 0.18 Other | | 0.01841 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361190.0 ave 361190 max 361190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361190 Ave neighs/atom = 90.297500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.985633302259, Press = -1.30092137675688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17448.4 -17448.4 -17624.156 -17624.156 340.01247 340.01247 44231.23 44231.23 -1262.9231 -1262.9231 46000 -17455.31 -17455.31 -17628.81 -17628.81 335.64798 335.64798 44213.268 44213.268 -1027.7897 -1027.7897 Loop time of 90.2737 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.076 hours/ns, 11.077 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.058 | 90.058 | 90.058 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037036 | 0.037036 | 0.037036 | 0.0 | 0.04 Output | 3.99e-05 | 3.99e-05 | 3.99e-05 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.18 Other | | 0.01844 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360018.0 ave 360018 max 360018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360018 Ave neighs/atom = 90.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.011104922189, Press = 0.324610908850156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17455.31 -17455.31 -17628.81 -17628.81 335.64798 335.64798 44213.268 44213.268 -1027.7897 -1027.7897 47000 -17449.14 -17449.14 -17623.325 -17623.325 336.97187 336.97187 44163.323 44163.323 1649.1515 1649.1515 Loop time of 90.8422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.234 hours/ns, 11.008 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.625 | 90.625 | 90.625 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037478 | 0.037478 | 0.037478 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.1616 | 0.1616 | 0.1616 | 0.0 | 0.18 Other | | 0.0183 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359992.0 ave 359992 max 359992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359992 Ave neighs/atom = 89.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.070732533293, Press = 0.376681369319178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17449.14 -17449.14 -17623.325 -17623.325 336.97187 336.97187 44163.323 44163.323 1649.1515 1649.1515 48000 -17456.088 -17456.088 -17625.748 -17625.748 328.2199 328.2199 44154.522 44154.522 1650.6271 1650.6271 Loop time of 90.9585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.266 hours/ns, 10.994 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.742 | 90.742 | 90.742 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037336 | 0.037336 | 0.037336 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.18 Other | | 0.01853 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361398.0 ave 361398 max 361398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361398 Ave neighs/atom = 90.349500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.062776893713, Press = -1.44502493996894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17456.088 -17456.088 -17625.748 -17625.748 328.2199 328.2199 44154.522 44154.522 1650.6271 1650.6271 49000 -17453.554 -17453.554 -17624.182 -17624.182 330.09262 330.09262 44249.371 44249.371 -2103.4624 -2103.4624 Loop time of 91.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.429 hours/ns, 10.924 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.324 | 91.324 | 91.324 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037681 | 0.037681 | 0.037681 | 0.0 | 0.04 Output | 4.79e-05 | 4.79e-05 | 4.79e-05 | 0.0 | 0.00 Modify | 0.16227 | 0.16227 | 0.16227 | 0.0 | 0.18 Other | | 0.02076 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361086.0 ave 361086 max 361086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361086 Ave neighs/atom = 90.271500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.063751808576, Press = -1.86764529385978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17453.554 -17453.554 -17624.182 -17624.182 330.09262 330.09262 44249.371 44249.371 -2103.4624 -2103.4624 50000 -17452.381 -17452.381 -17623.99 -17623.99 331.98845 331.98845 44230.55 44230.55 -1300.8748 -1300.8748 Loop time of 90.4751 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.132 hours/ns, 11.053 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.26 | 90.26 | 90.26 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037029 | 0.037029 | 0.037029 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16011 | 0.16011 | 0.16011 | 0.0 | 0.18 Other | | 0.01827 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359872.0 ave 359872 max 359872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359872 Ave neighs/atom = 89.968000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.070019548971, Press = 0.520000605673105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17452.381 -17452.381 -17623.99 -17623.99 331.98845 331.98845 44230.55 44230.55 -1300.8748 -1300.8748 51000 -17456.049 -17456.049 -17627.262 -17627.262 331.22174 331.22174 44171.008 44171.008 880.69145 880.69145 Loop time of 91.5318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.425 hours/ns, 10.925 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.315 | 91.315 | 91.315 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037358 | 0.037358 | 0.037358 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16113 | 0.16113 | 0.16113 | 0.0 | 0.18 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360226.0 ave 360226 max 360226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360226 Ave neighs/atom = 90.056500 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 44197.1515963389 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0