# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.126234233379364*${_u_distance} variable latticeconst_converted equal 6.126234233379364*1 lattice fcc ${latticeconst_converted} lattice fcc 6.12623423337936 Lattice spacing in x,y,z = 6.12623 6.12623 6.12623 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.2623 61.2623 61.2623) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000360012 secs variable mass_converted equal 87.62*${_u_mass} variable mass_converted equal 87.62*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Sr__MO_801083489225_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Sr mass 1 ${mass_converted} mass 1 87.62 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 229922.140227974 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 229922.140227974/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 229922.140227974/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 229922.140227974/(1*1*${_u_distance}) variable V0_metal equal 229922.140227974/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 229922.140227974*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 229922.140227974 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 14.2649 ghost atom cutoff = 14.2649 binsize = 7.13245, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 14.2649 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6240.5403 -6240.5403 -6402.4111 -6402.4111 313.15 313.15 229922.14 229922.14 751.97853 751.97853 1000 -6058.8537 -6058.8537 -6225.6777 -6225.6777 322.73236 322.73236 236286.38 236286.38 -146.58348 -146.58348 Loop time of 16.2558 on 1 procs for 1000 steps with 4000 atoms Performance: 5.315 ns/day, 4.516 hours/ns, 61.516 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.888 | 15.888 | 15.888 | 0.0 | 97.74 Neigh | 0.15547 | 0.15547 | 0.15547 | 0.0 | 0.96 Comm | 0.048268 | 0.048268 | 0.048268 | 0.0 | 0.30 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14574 | 0.14574 | 0.14574 | 0.0 | 0.90 Other | | 0.0185 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812858 ave 812858 max 812858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812858 Ave neighs/atom = 203.214 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6058.8537 -6058.8537 -6225.6777 -6225.6777 322.73236 322.73236 236286.38 236286.38 -146.58348 -146.58348 2000 -6067.3401 -6067.3401 -6233.12 -6233.12 320.71256 320.71256 235872.71 235872.71 -44.883379 -44.883379 Loop time of 18.362 on 1 procs for 1000 steps with 4000 atoms Performance: 4.705 ns/day, 5.101 hours/ns, 54.460 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.896 | 17.896 | 17.896 | 0.0 | 97.46 Neigh | 0.17441 | 0.17441 | 0.17441 | 0.0 | 0.95 Comm | 0.087813 | 0.087813 | 0.087813 | 0.0 | 0.48 Output | 0.002429 | 0.002429 | 0.002429 | 0.0 | 0.01 Modify | 0.1647 | 0.1647 | 0.1647 | 0.0 | 0.90 Other | | 0.03711 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812394 ave 812394 max 812394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812394 Ave neighs/atom = 203.099 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6067.3401 -6067.3401 -6233.12 -6233.12 320.71256 320.71256 235872.71 235872.71 -44.883379 -44.883379 3000 -6079.0843 -6079.0843 -6237.043 -6237.043 305.58175 305.58175 235495.09 235495.09 55.869542 55.869542 Loop time of 15.8469 on 1 procs for 1000 steps with 4000 atoms Performance: 5.452 ns/day, 4.402 hours/ns, 63.104 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.518 | 15.518 | 15.518 | 0.0 | 97.93 Neigh | 0.12149 | 0.12149 | 0.12149 | 0.0 | 0.77 Comm | 0.047134 | 0.047134 | 0.047134 | 0.0 | 0.30 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.14188 | 0.14188 | 0.14188 | 0.0 | 0.90 Other | | 0.01787 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814388 ave 814388 max 814388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814388 Ave neighs/atom = 203.597 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6079.0843 -6079.0843 -6237.043 -6237.043 305.58175 305.58175 235495.09 235495.09 55.869542 55.869542 4000 -6079.5028 -6079.5028 -6241.1142 -6241.1142 312.64813 312.64813 235755.19 235755.19 -103.43462 -103.43462 Loop time of 15.7391 on 1 procs for 1000 steps with 4000 atoms Performance: 5.490 ns/day, 4.372 hours/ns, 63.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.409 | 15.409 | 15.409 | 0.0 | 97.90 Neigh | 0.12524 | 0.12524 | 0.12524 | 0.0 | 0.80 Comm | 0.046001 | 0.046001 | 0.046001 | 0.0 | 0.29 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14109 | 0.14109 | 0.14109 | 0.0 | 0.90 Other | | 0.0177 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812526 ave 812526 max 812526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812526 Ave neighs/atom = 203.131 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6079.5028 -6079.5028 -6241.1142 -6241.1142 312.64813 312.64813 235755.19 235755.19 -103.43462 -103.43462 5000 -6066.6669 -6066.6669 -6229.1394 -6229.1394 314.31417 314.31417 235531.87 235531.87 154.03273 154.03273 Loop time of 16.0471 on 1 procs for 1000 steps with 4000 atoms Performance: 5.384 ns/day, 4.458 hours/ns, 62.316 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.695 | 15.695 | 15.695 | 0.0 | 97.80 Neigh | 0.14287 | 0.14287 | 0.14287 | 0.0 | 0.89 Comm | 0.046795 | 0.046795 | 0.046795 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.14456 | 0.14456 | 0.14456 | 0.0 | 0.90 Other | | 0.01804 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812862 ave 812862 max 812862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812862 Ave neighs/atom = 203.215 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.4207734195, Press = 60.6037089617342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6066.6669 -6066.6669 -6229.1394 -6229.1394 314.31417 314.31417 235531.87 235531.87 154.03273 154.03273 6000 -6078.966 -6078.966 -6238.322 -6238.322 308.28502 308.28502 235902.9 235902.9 -146.86199 -146.86199 Loop time of 15.7662 on 1 procs for 1000 steps with 4000 atoms Performance: 5.480 ns/day, 4.379 hours/ns, 63.427 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.417 | 15.417 | 15.417 | 0.0 | 97.79 Neigh | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.88 Comm | 0.046231 | 0.046231 | 0.046231 | 0.0 | 0.29 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14599 | 0.14599 | 0.14599 | 0.0 | 0.93 Other | | 0.01796 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814356 ave 814356 max 814356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814356 Ave neighs/atom = 203.589 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.551674522459, Press = 9.79271987384056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6078.966 -6078.966 -6238.322 -6238.322 308.28502 308.28502 235902.9 235902.9 -146.86199 -146.86199 7000 -6069.2305 -6069.2305 -6232.201 -6232.201 315.27758 315.27758 235557.91 235557.91 106.9752 106.9752 Loop time of 14.9668 on 1 procs for 1000 steps with 4000 atoms Performance: 5.773 ns/day, 4.157 hours/ns, 66.815 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.64 | 14.64 | 14.64 | 0.0 | 97.82 Neigh | 0.12774 | 0.12774 | 0.12774 | 0.0 | 0.85 Comm | 0.044074 | 0.044074 | 0.044074 | 0.0 | 0.29 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13837 | 0.13837 | 0.13837 | 0.0 | 0.92 Other | | 0.01663 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 811724 ave 811724 max 811724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811724 Ave neighs/atom = 202.931 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.091232846008, Press = -3.73280243664851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6069.2305 -6069.2305 -6232.201 -6232.201 315.27758 315.27758 235557.91 235557.91 106.9752 106.9752 8000 -6071.986 -6071.986 -6233.9027 -6233.9027 313.23882 313.23882 235611.42 235611.42 51.442016 51.442016 Loop time of 15.2201 on 1 procs for 1000 steps with 4000 atoms Performance: 5.677 ns/day, 4.228 hours/ns, 65.703 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.877 | 14.877 | 14.877 | 0.0 | 97.74 Neigh | 0.13923 | 0.13923 | 0.13923 | 0.0 | 0.91 Comm | 0.045306 | 0.045306 | 0.045306 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14171 | 0.14171 | 0.14171 | 0.0 | 0.93 Other | | 0.01698 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813950 ave 813950 max 813950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813950 Ave neighs/atom = 203.488 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.404143543181, Press = 5.46921755244483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6071.986 -6071.986 -6233.9027 -6233.9027 313.23882 313.23882 235611.42 235611.42 51.442016 51.442016 9000 -6073.2938 -6073.2938 -6232.7087 -6232.7087 308.39885 308.39885 235972.9 235972.9 -123.2983 -123.2983 Loop time of 15.7116 on 1 procs for 1000 steps with 4000 atoms Performance: 5.499 ns/day, 4.364 hours/ns, 63.647 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.375 | 15.375 | 15.375 | 0.0 | 97.86 Neigh | 0.12901 | 0.12901 | 0.12901 | 0.0 | 0.82 Comm | 0.045336 | 0.045336 | 0.045336 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14358 | 0.14358 | 0.14358 | 0.0 | 0.91 Other | | 0.0185 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812408 ave 812408 max 812408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812408 Ave neighs/atom = 203.102 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.371755768843, Press = 0.22958477599619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6073.2938 -6073.2938 -6232.7087 -6232.7087 308.39885 308.39885 235972.9 235972.9 -123.2983 -123.2983 10000 -6074.0347 -6074.0347 -6235.5984 -6235.5984 312.55589 312.55589 235438.05 235438.05 111.73175 111.73175 Loop time of 15.0541 on 1 procs for 1000 steps with 4000 atoms Performance: 5.739 ns/day, 4.182 hours/ns, 66.427 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.735 | 14.735 | 14.735 | 0.0 | 97.88 Neigh | 0.11673 | 0.11673 | 0.11673 | 0.0 | 0.78 Comm | 0.045951 | 0.045951 | 0.045951 | 0.0 | 0.31 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13917 | 0.13917 | 0.13917 | 0.0 | 0.92 Other | | 0.01689 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812790 ave 812790 max 812790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812790 Ave neighs/atom = 203.197 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.184824597034, Press = 0.883711700109834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6074.0347 -6074.0347 -6235.5984 -6235.5984 312.55589 312.55589 235438.05 235438.05 111.73175 111.73175 11000 -6073.0463 -6073.0463 -6235.1217 -6235.1217 313.54588 313.54588 235938.11 235938.11 -115.59344 -115.59344 Loop time of 15.244 on 1 procs for 1000 steps with 4000 atoms Performance: 5.668 ns/day, 4.234 hours/ns, 65.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.918 | 14.918 | 14.918 | 0.0 | 97.86 Neigh | 0.12148 | 0.12148 | 0.12148 | 0.0 | 0.80 Comm | 0.045759 | 0.045759 | 0.045759 | 0.0 | 0.30 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14138 | 0.14138 | 0.14138 | 0.0 | 0.93 Other | | 0.01746 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814548 ave 814548 max 814548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814548 Ave neighs/atom = 203.637 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.11542287547, Press = 1.61699102305463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6073.0463 -6073.0463 -6235.1217 -6235.1217 313.54588 313.54588 235938.11 235938.11 -115.59344 -115.59344 12000 -6069.4764 -6069.4764 -6235.3994 -6235.3994 320.98914 320.98914 235583.51 235583.51 63.266068 63.266068 Loop time of 16.7783 on 1 procs for 1000 steps with 4000 atoms Performance: 5.150 ns/day, 4.661 hours/ns, 59.601 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.424 | 16.424 | 16.424 | 0.0 | 97.89 Neigh | 0.12073 | 0.12073 | 0.12073 | 0.0 | 0.72 Comm | 0.047201 | 0.047201 | 0.047201 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16834 | 0.16834 | 0.16834 | 0.0 | 1.00 Other | | 0.01833 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812222 ave 812222 max 812222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812222 Ave neighs/atom = 203.055 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.119532857243, Press = -0.625327320469161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6069.4764 -6069.4764 -6235.3994 -6235.3994 320.98914 320.98914 235583.51 235583.51 63.266068 63.266068 13000 -6071.906 -6071.906 -6235.223 -6235.223 315.94774 315.94774 235586.18 235586.18 52.606293 52.606293 Loop time of 20.3396 on 1 procs for 1000 steps with 4000 atoms Performance: 4.248 ns/day, 5.650 hours/ns, 49.165 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.925 | 19.925 | 19.925 | 0.0 | 97.96 Neigh | 0.16057 | 0.16057 | 0.16057 | 0.0 | 0.79 Comm | 0.071496 | 0.071496 | 0.071496 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.80 Other | | 0.01985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815768 ave 815768 max 815768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815768 Ave neighs/atom = 203.942 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.039802310921, Press = 2.93667313135846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6071.906 -6071.906 -6235.223 -6235.223 315.94774 315.94774 235586.18 235586.18 52.606293 52.606293 14000 -6079.5682 -6079.5682 -6234.6153 -6234.6153 299.94904 299.94904 235931.71 235931.71 -143.33879 -143.33879 Loop time of 20.7462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.165 ns/day, 5.763 hours/ns, 48.202 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.36 | 20.36 | 20.36 | 0.0 | 98.14 Neigh | 0.14944 | 0.14944 | 0.14944 | 0.0 | 0.72 Comm | 0.052788 | 0.052788 | 0.052788 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16314 | 0.16314 | 0.16314 | 0.0 | 0.79 Other | | 0.02124 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812864 ave 812864 max 812864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812864 Ave neighs/atom = 203.216 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905679326743, Press = -0.115602843023705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6079.5682 -6079.5682 -6234.6153 -6234.6153 299.94904 299.94904 235931.71 235931.71 -143.33879 -143.33879 15000 -6071.8665 -6071.8665 -6234.8037 -6234.8037 315.21312 315.21312 235526.09 235526.09 88.440375 88.440375 Loop time of 19.8403 on 1 procs for 1000 steps with 4000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.402 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.397 | 19.397 | 19.397 | 0.0 | 97.77 Neigh | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.72 Comm | 0.051042 | 0.051042 | 0.051042 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.2289 | 0.2289 | 0.2289 | 0.0 | 1.15 Other | | 0.01992 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812712 ave 812712 max 812712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812712 Ave neighs/atom = 203.178 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.962474013395, Press = 0.757543041578637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6071.8665 -6071.8665 -6234.8037 -6234.8037 315.21312 315.21312 235526.09 235526.09 88.440375 88.440375 16000 -6077.1707 -6077.1707 -6235.9251 -6235.9251 307.12121 307.12121 235719.04 235719.04 -38.450696 -38.450696 Loop time of 17.4035 on 1 procs for 1000 steps with 4000 atoms Performance: 4.965 ns/day, 4.834 hours/ns, 57.460 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.035 | 17.035 | 17.035 | 0.0 | 97.88 Neigh | 0.13893 | 0.13893 | 0.13893 | 0.0 | 0.80 Comm | 0.05111 | 0.05111 | 0.05111 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15889 | 0.15889 | 0.15889 | 0.0 | 0.91 Other | | 0.01968 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814288 ave 814288 max 814288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814288 Ave neighs/atom = 203.572 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941035758877, Press = 0.857505142673086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6077.1707 -6077.1707 -6235.9251 -6235.9251 307.12121 307.12121 235719.04 235719.04 -38.450696 -38.450696 17000 -6080.3868 -6080.3868 -6238.7115 -6238.7115 306.28978 306.28978 235549.57 235549.57 9.9421618 9.9421618 Loop time of 17.3514 on 1 procs for 1000 steps with 4000 atoms Performance: 4.979 ns/day, 4.820 hours/ns, 57.632 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.981 | 16.981 | 16.981 | 0.0 | 97.87 Neigh | 0.13788 | 0.13788 | 0.13788 | 0.0 | 0.79 Comm | 0.050647 | 0.050647 | 0.050647 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16161 | 0.16161 | 0.16161 | 0.0 | 0.93 Other | | 0.01984 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812896 ave 812896 max 812896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812896 Ave neighs/atom = 203.224 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929497049396, Press = -0.0306663737079253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6080.3868 -6080.3868 -6238.7115 -6238.7115 306.28978 306.28978 235549.57 235549.57 9.9421618 9.9421618 18000 -6072.7273 -6072.7273 -6235.009 -6235.009 313.94506 313.94506 235404.75 235404.75 131.89625 131.89625 Loop time of 17.5909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.912 ns/day, 4.886 hours/ns, 56.848 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.216 | 17.216 | 17.216 | 0.0 | 97.87 Neigh | 0.14481 | 0.14481 | 0.14481 | 0.0 | 0.82 Comm | 0.051122 | 0.051122 | 0.051122 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15912 | 0.15912 | 0.15912 | 0.0 | 0.90 Other | | 0.02023 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814416 ave 814416 max 814416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814416 Ave neighs/atom = 203.604 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.859708131314, Press = 1.0678269969249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6072.7273 -6072.7273 -6235.009 -6235.009 313.94506 313.94506 235404.75 235404.75 131.89625 131.89625 19000 -6074.1462 -6074.1462 -6235.2101 -6235.2101 311.58903 311.58903 236205.8 236205.8 -254.43817 -254.43817 Loop time of 17.4803 on 1 procs for 1000 steps with 4000 atoms Performance: 4.943 ns/day, 4.856 hours/ns, 57.207 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.082 | 17.082 | 17.082 | 0.0 | 97.72 Neigh | 0.16835 | 0.16835 | 0.16835 | 0.0 | 0.96 Comm | 0.051397 | 0.051397 | 0.051397 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15865 | 0.15865 | 0.15865 | 0.0 | 0.91 Other | | 0.01967 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812666 ave 812666 max 812666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812666 Ave neighs/atom = 203.167 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.969780043885, Press = 0.288062081896532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6074.1462 -6074.1462 -6235.2101 -6235.2101 311.58903 311.58903 236205.8 236205.8 -254.43817 -254.43817 20000 -6070.4077 -6070.4077 -6232.3219 -6232.3219 313.23416 313.23416 235194.82 235194.82 265.64812 265.64812 Loop time of 17.4734 on 1 procs for 1000 steps with 4000 atoms Performance: 4.945 ns/day, 4.854 hours/ns, 57.230 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.07 | 17.07 | 17.07 | 0.0 | 97.69 Neigh | 0.17408 | 0.17408 | 0.17408 | 0.0 | 1.00 Comm | 0.051188 | 0.051188 | 0.051188 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15863 | 0.15863 | 0.15863 | 0.0 | 0.91 Other | | 0.01978 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813598 ave 813598 max 813598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813598 Ave neighs/atom = 203.399 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923338752649, Press = -0.183345887686567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6070.4077 -6070.4077 -6232.3219 -6232.3219 313.23416 313.23416 235194.82 235194.82 265.64812 265.64812 21000 -6074.7897 -6074.7897 -6236.2143 -6236.2143 312.28685 312.28685 235678.65 235678.65 -13.965775 -13.965775 Loop time of 18.1408 on 1 procs for 1000 steps with 4000 atoms Performance: 4.763 ns/day, 5.039 hours/ns, 55.124 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.724 | 17.724 | 17.724 | 0.0 | 97.70 Neigh | 0.14597 | 0.14597 | 0.14597 | 0.0 | 0.80 Comm | 0.051649 | 0.051649 | 0.051649 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19895 | 0.19895 | 0.19895 | 0.0 | 1.10 Other | | 0.01982 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813512 ave 813512 max 813512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813512 Ave neighs/atom = 203.378 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.951123486418, Press = 0.667787190038937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6074.7897 -6074.7897 -6236.2143 -6236.2143 312.28685 312.28685 235678.65 235678.65 -13.965775 -13.965775 22000 -6072.7514 -6072.7514 -6234.8746 -6234.8746 313.63839 313.63839 235726.72 235726.72 -20.387375 -20.387375 Loop time of 26.278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.288 ns/day, 7.299 hours/ns, 38.055 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.546 | 25.546 | 25.546 | 0.0 | 97.21 Neigh | 0.28447 | 0.28447 | 0.28447 | 0.0 | 1.08 Comm | 0.09343 | 0.09343 | 0.09343 | 0.0 | 0.36 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.33461 | 0.33461 | 0.33461 | 0.0 | 1.27 Other | | 0.01989 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813344 ave 813344 max 813344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813344 Ave neighs/atom = 203.336 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.97471103028, Press = 0.324408704681809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6072.7514 -6072.7514 -6234.8746 -6234.8746 313.63839 313.63839 235726.72 235726.72 -20.387375 -20.387375 23000 -6072.573 -6072.573 -6234.5427 -6234.5427 313.34124 313.34124 235739.55 235739.55 -18.786031 -18.786031 Loop time of 28.6603 on 1 procs for 1000 steps with 4000 atoms Performance: 3.015 ns/day, 7.961 hours/ns, 34.891 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.113 | 28.113 | 28.113 | 0.0 | 98.09 Neigh | 0.25597 | 0.25597 | 0.25597 | 0.0 | 0.89 Comm | 0.072406 | 0.072406 | 0.072406 | 0.0 | 0.25 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.19911 | 0.19911 | 0.19911 | 0.0 | 0.69 Other | | 0.01994 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813164 ave 813164 max 813164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813164 Ave neighs/atom = 203.291 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.945928515865, Press = 0.403279569829113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6072.573 -6072.573 -6234.5427 -6234.5427 313.34124 313.34124 235739.55 235739.55 -18.786031 -18.786031 24000 -6076.7639 -6076.7639 -6236.7482 -6236.7482 309.50036 309.50036 235818.46 235818.46 -88.129602 -88.129602 Loop time of 30.0507 on 1 procs for 1000 steps with 4000 atoms Performance: 2.875 ns/day, 8.347 hours/ns, 33.277 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.405 | 29.405 | 29.405 | 0.0 | 97.85 Neigh | 0.24627 | 0.24627 | 0.24627 | 0.0 | 0.82 Comm | 0.051667 | 0.051667 | 0.051667 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32679 | 0.32679 | 0.32679 | 0.0 | 1.09 Other | | 0.02076 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813070 ave 813070 max 813070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813070 Ave neighs/atom = 203.268 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886181254187, Press = 0.235463296489913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6076.7639 -6076.7639 -6236.7482 -6236.7482 309.50036 309.50036 235818.46 235818.46 -88.129602 -88.129602 25000 -6071.2865 -6071.2865 -6236.3228 -6236.3228 319.27383 319.27383 235345.65 235345.65 165.55607 165.55607 Loop time of 26.314 on 1 procs for 1000 steps with 4000 atoms Performance: 3.283 ns/day, 7.309 hours/ns, 38.003 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.762 | 25.762 | 25.762 | 0.0 | 97.90 Neigh | 0.18212 | 0.18212 | 0.18212 | 0.0 | 0.69 Comm | 0.072061 | 0.072061 | 0.072061 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27773 | 0.27773 | 0.27773 | 0.0 | 1.06 Other | | 0.01972 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812776 ave 812776 max 812776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812776 Ave neighs/atom = 203.194 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.823214213852, Press = 0.00422869153386132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6071.2865 -6071.2865 -6236.3228 -6236.3228 319.27383 319.27383 235345.65 235345.65 165.55607 165.55607 26000 -6076.6155 -6076.6155 -6236.4666 -6236.4666 309.24284 309.24284 235871.21 235871.21 -112.67633 -112.67633 Loop time of 26.9071 on 1 procs for 1000 steps with 4000 atoms Performance: 3.211 ns/day, 7.474 hours/ns, 37.165 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.356 | 26.356 | 26.356 | 0.0 | 97.95 Neigh | 0.20762 | 0.20762 | 0.20762 | 0.0 | 0.77 Comm | 0.12493 | 0.12493 | 0.12493 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.17862 | 0.17862 | 0.17862 | 0.0 | 0.66 Other | | 0.03983 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814544 ave 814544 max 814544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814544 Ave neighs/atom = 203.636 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830308983633, Press = 0.684175427594004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6076.6155 -6076.6155 -6236.4666 -6236.4666 309.24284 309.24284 235871.21 235871.21 -112.67633 -112.67633 27000 -6075.8779 -6075.8779 -6235.3017 -6235.3017 308.41604 308.41604 235671.55 235671.55 -2.8954117 -2.8954117 Loop time of 22.7654 on 1 procs for 1000 steps with 4000 atoms Performance: 3.795 ns/day, 6.324 hours/ns, 43.926 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.272 | 22.272 | 22.272 | 0.0 | 97.83 Neigh | 0.18962 | 0.18962 | 0.18962 | 0.0 | 0.83 Comm | 0.071577 | 0.071577 | 0.071577 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21257 | 0.21257 | 0.21257 | 0.0 | 0.93 Other | | 0.01985 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812550 ave 812550 max 812550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812550 Ave neighs/atom = 203.137 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.764348017614, Press = -0.234608120179993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6075.8779 -6075.8779 -6235.3017 -6235.3017 308.41604 308.41604 235671.55 235671.55 -2.8954117 -2.8954117 28000 -6069.6913 -6069.6913 -6234.2702 -6234.2702 318.38908 318.38908 235551.92 235551.92 84.370668 84.370668 Loop time of 25.0487 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.958 hours/ns, 39.922 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.556 | 24.556 | 24.556 | 0.0 | 98.03 Neigh | 0.17985 | 0.17985 | 0.17985 | 0.0 | 0.72 Comm | 0.05275 | 0.05275 | 0.05275 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23941 | 0.23941 | 0.23941 | 0.0 | 0.96 Other | | 0.0203 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814106 ave 814106 max 814106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814106 Ave neighs/atom = 203.526 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.793388288231, Press = 0.434555736408624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6069.6913 -6069.6913 -6234.2702 -6234.2702 318.38908 318.38908 235551.92 235551.92 84.370668 84.370668 29000 -6077.1829 -6077.1829 -6235.0029 -6235.0029 305.31346 305.31346 235744.24 235744.24 -45.130445 -45.130445 Loop time of 22.8969 on 1 procs for 1000 steps with 4000 atoms Performance: 3.773 ns/day, 6.360 hours/ns, 43.674 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.35 | 22.35 | 22.35 | 0.0 | 97.61 Neigh | 0.18252 | 0.18252 | 0.18252 | 0.0 | 0.80 Comm | 0.081144 | 0.081144 | 0.081144 | 0.0 | 0.35 Output | 0.00034404 | 0.00034404 | 0.00034404 | 0.0 | 0.00 Modify | 0.24192 | 0.24192 | 0.24192 | 0.0 | 1.06 Other | | 0.0406 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813740 ave 813740 max 813740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813740 Ave neighs/atom = 203.435 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787574626021, Press = 0.120487194756846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6077.1829 -6077.1829 -6235.0029 -6235.0029 305.31346 305.31346 235744.24 235744.24 -45.130445 -45.130445 30000 -6070.7646 -6070.7646 -6234.8395 -6234.8395 317.41401 317.41401 235561.69 235561.69 71.335451 71.335451 Loop time of 20.8422 on 1 procs for 1000 steps with 4000 atoms Performance: 4.145 ns/day, 5.790 hours/ns, 47.980 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.431 | 20.431 | 20.431 | 0.0 | 98.02 Neigh | 0.13876 | 0.13876 | 0.13876 | 0.0 | 0.67 Comm | 0.094443 | 0.094443 | 0.094443 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15863 | 0.15863 | 0.15863 | 0.0 | 0.76 Other | | 0.01982 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813352 ave 813352 max 813352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813352 Ave neighs/atom = 203.338 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.845926184497, Press = 0.140237108164789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6070.7646 -6070.7646 -6234.8395 -6234.8395 317.41401 317.41401 235561.69 235561.69 71.335451 71.335451 31000 -6070.0511 -6070.0511 -6233.4364 -6233.4364 316.07989 316.07989 235809.73 235809.73 -31.950913 -31.950913 Loop time of 24.1575 on 1 procs for 1000 steps with 4000 atoms Performance: 3.577 ns/day, 6.710 hours/ns, 41.395 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.593 | 23.593 | 23.593 | 0.0 | 97.66 Neigh | 0.25224 | 0.25224 | 0.25224 | 0.0 | 1.04 Comm | 0.073062 | 0.073062 | 0.073062 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21912 | 0.21912 | 0.21912 | 0.0 | 0.91 Other | | 0.02002 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813742 ave 813742 max 813742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813742 Ave neighs/atom = 203.435 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.813836115978, Press = 0.306713717542187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6070.0511 -6070.0511 -6233.4364 -6233.4364 316.07989 316.07989 235809.73 235809.73 -31.950913 -31.950913 32000 -6070.8322 -6070.8322 -6232.7674 -6232.7674 313.27462 313.27462 235774.93 235774.93 -10.652004 -10.652004 Loop time of 30.346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.429 hours/ns, 32.953 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.667 | 29.667 | 29.667 | 0.0 | 97.76 Neigh | 0.27585 | 0.27585 | 0.27585 | 0.0 | 0.91 Comm | 0.071678 | 0.071678 | 0.071678 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31133 | 0.31133 | 0.31133 | 0.0 | 1.03 Other | | 0.01964 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812416 ave 812416 max 812416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812416 Ave neighs/atom = 203.104 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804866911188, Press = -0.119389349707248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6070.8322 -6070.8322 -6232.7674 -6232.7674 313.27462 313.27462 235774.93 235774.93 -10.652004 -10.652004 33000 -6071.0825 -6071.0825 -6233.6096 -6233.6096 314.41972 314.41972 235555.06 235555.06 81.584567 81.584567 Loop time of 26.7068 on 1 procs for 1000 steps with 4000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.444 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.108 | 26.108 | 26.108 | 0.0 | 97.76 Neigh | 0.21763 | 0.21763 | 0.21763 | 0.0 | 0.81 Comm | 0.051735 | 0.051735 | 0.051735 | 0.0 | 0.19 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30997 | 0.30997 | 0.30997 | 0.0 | 1.16 Other | | 0.01979 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813862 ave 813862 max 813862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813862 Ave neighs/atom = 203.465 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.779190722133, Press = 0.415572689614986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6071.0825 -6071.0825 -6233.6096 -6233.6096 314.41972 314.41972 235555.06 235555.06 81.584567 81.584567 34000 -6070.3878 -6070.3878 -6233.3188 -6233.3188 315.20105 315.20105 236238.85 236238.85 -231.1834 -231.1834 Loop time of 28.9247 on 1 procs for 1000 steps with 4000 atoms Performance: 2.987 ns/day, 8.035 hours/ns, 34.573 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.355 | 28.355 | 28.355 | 0.0 | 98.03 Neigh | 0.22062 | 0.22062 | 0.22062 | 0.0 | 0.76 Comm | 0.07142 | 0.07142 | 0.07142 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23777 | 0.23777 | 0.23777 | 0.0 | 0.82 Other | | 0.0399 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812432 ave 812432 max 812432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812432 Ave neighs/atom = 203.108 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802509136543, Press = -0.101786723716371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6070.3878 -6070.3878 -6233.3188 -6233.3188 315.20105 315.20105 236238.85 236238.85 -231.1834 -231.1834 35000 -6076.483 -6076.483 -6234.5574 -6234.5574 305.80578 305.80578 235208.68 235208.68 214.45576 214.45576 Loop time of 27.4522 on 1 procs for 1000 steps with 4000 atoms Performance: 3.147 ns/day, 7.626 hours/ns, 36.427 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.795 | 26.795 | 26.795 | 0.0 | 97.60 Neigh | 0.30622 | 0.30622 | 0.30622 | 0.0 | 1.12 Comm | 0.092109 | 0.092109 | 0.092109 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23941 | 0.23941 | 0.23941 | 0.0 | 0.87 Other | | 0.01996 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813936 ave 813936 max 813936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813936 Ave neighs/atom = 203.484 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787335434914, Press = 0.0990611243220449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6076.483 -6076.483 -6234.5574 -6234.5574 305.80578 305.80578 235208.68 235208.68 214.45576 214.45576 36000 -6075.4538 -6075.4538 -6232.0428 -6232.0428 302.93199 302.93199 235749.28 235749.28 -17.789254 -17.789254 Loop time of 25.9221 on 1 procs for 1000 steps with 4000 atoms Performance: 3.333 ns/day, 7.201 hours/ns, 38.577 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.394 | 25.394 | 25.394 | 0.0 | 97.96 Neigh | 0.19522 | 0.19522 | 0.19522 | 0.0 | 0.75 Comm | 0.091996 | 0.091996 | 0.091996 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22009 | 0.22009 | 0.22009 | 0.0 | 0.85 Other | | 0.02118 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813436 ave 813436 max 813436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813436 Ave neighs/atom = 203.359 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.792928791492, Press = 0.286062629604883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6075.4538 -6075.4538 -6232.0428 -6232.0428 302.93199 302.93199 235749.28 235749.28 -17.789254 -17.789254 37000 -6070.9254 -6070.9254 -6232.4715 -6232.4715 312.5219 312.5219 235649.47 235649.47 47.912722 47.912722 Loop time of 25.4731 on 1 procs for 1000 steps with 4000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.257 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.876 | 24.876 | 24.876 | 0.0 | 97.65 Neigh | 0.24707 | 0.24707 | 0.24707 | 0.0 | 0.97 Comm | 0.11291 | 0.11291 | 0.11291 | 0.0 | 0.44 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.21797 | 0.21797 | 0.21797 | 0.0 | 0.86 Other | | 0.01961 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813158 ave 813158 max 813158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813158 Ave neighs/atom = 203.29 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.742352815674, Press = 0.1315746140895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6070.9254 -6070.9254 -6232.4715 -6232.4715 312.5219 312.5219 235649.47 235649.47 47.912722 47.912722 38000 -6072.7522 -6072.7522 -6236.2411 -6236.2411 316.28034 316.28034 235721.59 235721.59 -23.227945 -23.227945 Loop time of 27.0125 on 1 procs for 1000 steps with 4000 atoms Performance: 3.199 ns/day, 7.503 hours/ns, 37.020 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.442 | 26.442 | 26.442 | 0.0 | 97.89 Neigh | 0.22017 | 0.22017 | 0.22017 | 0.0 | 0.82 Comm | 0.071891 | 0.071891 | 0.071891 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25855 | 0.25855 | 0.25855 | 0.0 | 0.96 Other | | 0.01993 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813566 ave 813566 max 813566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813566 Ave neighs/atom = 203.392 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.793594476265, Press = 0.243581364385113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6072.7522 -6072.7522 -6236.2411 -6236.2411 316.28034 316.28034 235721.59 235721.59 -23.227945 -23.227945 39000 -6070.0568 -6070.0568 -6231.6542 -6231.6542 312.62116 312.62116 235881.61 235881.61 -55.250824 -55.250824 Loop time of 25.1532 on 1 procs for 1000 steps with 4000 atoms Performance: 3.435 ns/day, 6.987 hours/ns, 39.756 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.558 | 24.558 | 24.558 | 0.0 | 97.63 Neigh | 0.20353 | 0.20353 | 0.20353 | 0.0 | 0.81 Comm | 0.092161 | 0.092161 | 0.092161 | 0.0 | 0.37 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.25947 | 0.25947 | 0.25947 | 0.0 | 1.03 Other | | 0.04021 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813206 ave 813206 max 813206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813206 Ave neighs/atom = 203.302 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804522071821, Press = 0.155085943255035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6070.0568 -6070.0568 -6231.6542 -6231.6542 312.62116 312.62116 235881.61 235881.61 -55.250824 -55.250824 40000 -6072.7644 -6072.7644 -6235.3042 -6235.3042 314.44419 314.44419 235575.12 235575.12 48.368644 48.368644 Loop time of 26.9739 on 1 procs for 1000 steps with 4000 atoms Performance: 3.203 ns/day, 7.493 hours/ns, 37.073 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.405 | 26.405 | 26.405 | 0.0 | 97.89 Neigh | 0.19905 | 0.19905 | 0.19905 | 0.0 | 0.74 Comm | 0.071943 | 0.071943 | 0.071943 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2582 | 0.2582 | 0.2582 | 0.0 | 0.96 Other | | 0.04005 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813116 ave 813116 max 813116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813116 Ave neighs/atom = 203.279 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827447896403, Press = 0.146323364303136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6072.7644 -6072.7644 -6235.3042 -6235.3042 314.44419 314.44419 235575.12 235575.12 48.368644 48.368644 41000 -6072.1438 -6072.1438 -6234.3431 -6234.3431 313.78554 313.78554 235830.61 235830.61 -52.239364 -52.239364 Loop time of 25.7963 on 1 procs for 1000 steps with 4000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.765 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.238 | 25.238 | 25.238 | 0.0 | 97.84 Neigh | 0.20769 | 0.20769 | 0.20769 | 0.0 | 0.81 Comm | 0.072359 | 0.072359 | 0.072359 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25797 | 0.25797 | 0.25797 | 0.0 | 1.00 Other | | 0.02 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813124 ave 813124 max 813124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813124 Ave neighs/atom = 203.281 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.864151659928, Press = 0.0938345926590662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6072.1438 -6072.1438 -6234.3431 -6234.3431 313.78554 313.78554 235830.61 235830.61 -52.239364 -52.239364 42000 -6072.8836 -6072.8836 -6232.6258 -6232.6258 309.03211 309.03211 235598.14 235598.14 59.830695 59.830695 Loop time of 32.8067 on 1 procs for 1000 steps with 4000 atoms Performance: 2.634 ns/day, 9.113 hours/ns, 30.482 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.044 | 32.044 | 32.044 | 0.0 | 97.68 Neigh | 0.33079 | 0.33079 | 0.33079 | 0.0 | 1.01 Comm | 0.11256 | 0.11256 | 0.11256 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27946 | 0.27946 | 0.27946 | 0.0 | 0.85 Other | | 0.03936 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813910 ave 813910 max 813910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813910 Ave neighs/atom = 203.477 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.875204570523, Press = 0.0153112680049706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -6072.8836 -6072.8836 -6232.6258 -6232.6258 309.03211 309.03211 235598.14 235598.14 59.830695 59.830695 43000 -6069.8593 -6069.8593 -6233.7535 -6233.7535 317.0644 317.0644 235620.98 235620.98 56.507268 56.507268 Loop time of 33.1748 on 1 procs for 1000 steps with 4000 atoms Performance: 2.604 ns/day, 9.215 hours/ns, 30.143 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.593 | 32.593 | 32.593 | 0.0 | 98.25 Neigh | 0.25423 | 0.25423 | 0.25423 | 0.0 | 0.77 Comm | 0.09107 | 0.09107 | 0.09107 | 0.0 | 0.27 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.217 | 0.217 | 0.217 | 0.0 | 0.65 Other | | 0.01978 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813766 ave 813766 max 813766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813766 Ave neighs/atom = 203.441 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889298785249, Press = 0.229115487837442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -6069.8593 -6069.8593 -6233.7535 -6233.7535 317.0644 317.0644 235620.98 235620.98 56.507268 56.507268 44000 -6074.6202 -6074.6202 -6234.2023 -6234.2023 308.72236 308.72236 236024.27 236024.27 -154.10474 -154.10474 Loop time of 31.1722 on 1 procs for 1000 steps with 4000 atoms Performance: 2.772 ns/day, 8.659 hours/ns, 32.080 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.512 | 30.512 | 30.512 | 0.0 | 97.88 Neigh | 0.30909 | 0.30909 | 0.30909 | 0.0 | 0.99 Comm | 0.11367 | 0.11367 | 0.11367 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21742 | 0.21742 | 0.21742 | 0.0 | 0.70 Other | | 0.01966 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812476 ave 812476 max 812476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812476 Ave neighs/atom = 203.119 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.87094385754, Press = 0.0495247172264584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -6074.6202 -6074.6202 -6234.2023 -6234.2023 308.72236 308.72236 236024.27 236024.27 -154.10474 -154.10474 45000 -6073.3378 -6073.3378 -6235.9059 -6235.9059 314.49906 314.49906 235229.21 235229.21 224.87944 224.87944 Loop time of 32.9591 on 1 procs for 1000 steps with 4000 atoms Performance: 2.621 ns/day, 9.155 hours/ns, 30.341 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.25 | 32.25 | 32.25 | 0.0 | 97.85 Neigh | 0.32256 | 0.32256 | 0.32256 | 0.0 | 0.98 Comm | 0.14235 | 0.14235 | 0.14235 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20416 | 0.20416 | 0.20416 | 0.0 | 0.62 Other | | 0.03977 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813950 ave 813950 max 813950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813950 Ave neighs/atom = 203.488 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.858154501339, Press = 0.0740031880746129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -6073.3378 -6073.3378 -6235.9059 -6235.9059 314.49906 314.49906 235229.21 235229.21 224.87944 224.87944 46000 -6069.2589 -6069.2589 -6232.872 -6232.872 316.52059 316.52059 236109.78 236109.78 -161.39809 -161.39809 Loop time of 34.8789 on 1 procs for 1000 steps with 4000 atoms Performance: 2.477 ns/day, 9.689 hours/ns, 28.671 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.069 | 34.069 | 34.069 | 0.0 | 97.68 Neigh | 0.35025 | 0.35025 | 0.35025 | 0.0 | 1.00 Comm | 0.091697 | 0.091697 | 0.091697 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32792 | 0.32792 | 0.32792 | 0.0 | 0.94 Other | | 0.03987 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812682 ave 812682 max 812682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812682 Ave neighs/atom = 203.171 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.876092327216, Press = 0.35401202200195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -6069.2589 -6069.2589 -6232.872 -6232.872 316.52059 316.52059 236109.78 236109.78 -161.39809 -161.39809 47000 -6073.4515 -6073.4515 -6232.4899 -6232.4899 307.67066 307.67066 235649.71 235649.71 34.513035 34.513035 Loop time of 34.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 2.482 ns/day, 9.671 hours/ns, 28.722 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.067 | 34.067 | 34.067 | 0.0 | 97.85 Neigh | 0.28039 | 0.28039 | 0.28039 | 0.0 | 0.81 Comm | 0.091669 | 0.091669 | 0.091669 | 0.0 | 0.26 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33791 | 0.33791 | 0.33791 | 0.0 | 0.97 Other | | 0.03974 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812626 ave 812626 max 812626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812626 Ave neighs/atom = 203.156 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.914809599197, Press = -0.122693814792432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -6073.4515 -6073.4515 -6232.4899 -6232.4899 307.67066 307.67066 235649.71 235649.71 34.513035 34.513035 48000 -6073.6316 -6073.6316 -6232.6681 -6232.6681 307.66676 307.66676 235626.01 235626.01 51.424818 51.424818 Loop time of 31.0732 on 1 procs for 1000 steps with 4000 atoms Performance: 2.781 ns/day, 8.631 hours/ns, 32.182 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.425 | 30.425 | 30.425 | 0.0 | 97.92 Neigh | 0.25619 | 0.25619 | 0.25619 | 0.0 | 0.82 Comm | 0.11184 | 0.11184 | 0.11184 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23865 | 0.23865 | 0.23865 | 0.0 | 0.77 Other | | 0.04105 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813614 ave 813614 max 813614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813614 Ave neighs/atom = 203.404 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899799801018, Press = 0.155112700029722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -6073.6316 -6073.6316 -6232.6681 -6232.6681 307.66676 307.66676 235626.01 235626.01 51.424818 51.424818 49000 -6075.3066 -6075.3066 -6237.686 -6237.686 314.13398 314.13398 235783.1 235783.1 -65.009315 -65.009315 Loop time of 30.1031 on 1 procs for 1000 steps with 4000 atoms Performance: 2.870 ns/day, 8.362 hours/ns, 33.219 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.318 | 29.318 | 29.318 | 0.0 | 97.39 Neigh | 0.29455 | 0.29455 | 0.29455 | 0.0 | 0.98 Comm | 0.13191 | 0.13191 | 0.13191 | 0.0 | 0.44 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31833 | 0.31833 | 0.31833 | 0.0 | 1.06 Other | | 0.03984 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813368 ave 813368 max 813368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813368 Ave neighs/atom = 203.342 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.944028207753, Press = 0.0848916418813523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -6075.3066 -6075.3066 -6237.686 -6237.686 314.13398 314.13398 235783.1 235783.1 -65.009315 -65.009315 50000 -6072.7677 -6072.7677 -6235.2906 -6235.2906 314.41171 314.41171 235537.18 235537.18 69.714796 69.714796 Loop time of 28.7049 on 1 procs for 1000 steps with 4000 atoms Performance: 3.010 ns/day, 7.974 hours/ns, 34.837 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.072 | 28.072 | 28.072 | 0.0 | 97.80 Neigh | 0.26259 | 0.26259 | 0.26259 | 0.0 | 0.91 Comm | 0.051769 | 0.051769 | 0.051769 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29813 | 0.29813 | 0.29813 | 0.0 | 1.04 Other | | 0.01987 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812908 ave 812908 max 812908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812908 Ave neighs/atom = 203.227 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.924826677331, Press = 0.029574694229176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -6072.7677 -6072.7677 -6235.2906 -6235.2906 314.41171 314.41171 235537.18 235537.18 69.714796 69.714796 51000 -6072.6945 -6072.6945 -6231.8398 -6231.8398 307.87735 307.87735 235814.06 235814.06 -34.904934 -34.904934 Loop time of 25.0638 on 1 procs for 1000 steps with 4000 atoms Performance: 3.447 ns/day, 6.962 hours/ns, 39.898 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.368 | 24.368 | 24.368 | 0.0 | 97.23 Neigh | 0.24527 | 0.24527 | 0.24527 | 0.0 | 0.98 Comm | 0.091729 | 0.091729 | 0.091729 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33858 | 0.33858 | 0.33858 | 0.0 | 1.35 Other | | 0.0198 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814310 ave 814310 max 814310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814310 Ave neighs/atom = 203.577 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931202298504, Press = 0.245537710435053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -6072.6945 -6072.6945 -6231.8398 -6231.8398 307.87735 307.87735 235814.06 235814.06 -34.904934 -34.904934 52000 -6076.4931 -6076.4931 -6236.7409 -6236.7409 310.01033 310.01033 235833.22 235833.22 -94.064187 -94.064187 Loop time of 24.914 on 1 procs for 1000 steps with 4000 atoms Performance: 3.468 ns/day, 6.921 hours/ns, 40.138 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.446 | 24.446 | 24.446 | 0.0 | 98.12 Neigh | 0.18125 | 0.18125 | 0.18125 | 0.0 | 0.73 Comm | 0.05164 | 0.05164 | 0.05164 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21488 | 0.21488 | 0.21488 | 0.0 | 0.86 Other | | 0.01983 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 811972 ave 811972 max 811972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811972 Ave neighs/atom = 202.993 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.916889491778, Press = -0.176078748887338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -6076.4931 -6076.4931 -6236.7409 -6236.7409 310.01033 310.01033 235833.22 235833.22 -94.064187 -94.064187 53000 -6072.5354 -6072.5354 -6234.3047 -6234.3047 312.95369 312.95369 235220.71 235220.71 234.16733 234.16733 Loop time of 27.588 on 1 procs for 1000 steps with 4000 atoms Performance: 3.132 ns/day, 7.663 hours/ns, 36.248 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.931 | 26.931 | 26.931 | 0.0 | 97.62 Neigh | 0.20602 | 0.20602 | 0.20602 | 0.0 | 0.75 Comm | 0.13182 | 0.13182 | 0.13182 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27878 | 0.27878 | 0.27878 | 0.0 | 1.01 Other | | 0.03996 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813634 ave 813634 max 813634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813634 Ave neighs/atom = 203.409 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.917140643306, Press = 0.146497255364239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -6072.5354 -6072.5354 -6234.3047 -6234.3047 312.95369 312.95369 235220.71 235220.71 234.16733 234.16733 54000 -6072.9504 -6072.9504 -6235.5208 -6235.5208 314.50351 314.50351 236119.88 236119.88 -200.54766 -200.54766 Loop time of 25.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 3.325 ns/day, 7.219 hours/ns, 38.481 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.496 | 25.496 | 25.496 | 0.0 | 98.11 Neigh | 0.22001 | 0.22001 | 0.22001 | 0.0 | 0.85 Comm | 0.051753 | 0.051753 | 0.051753 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19849 | 0.19849 | 0.19849 | 0.0 | 0.76 Other | | 0.01988 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813948 ave 813948 max 813948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813948 Ave neighs/atom = 203.487 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889049503947, Press = 0.125136836149523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -6072.9504 -6072.9504 -6235.5208 -6235.5208 314.50351 314.50351 236119.88 236119.88 -200.54766 -200.54766 55000 -6067.1605 -6067.1605 -6231.6949 -6231.6949 318.30296 318.30296 235739.21 235739.21 28.922885 28.922885 Loop time of 27.2067 on 1 procs for 1000 steps with 4000 atoms Performance: 3.176 ns/day, 7.557 hours/ns, 36.756 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.614 | 26.614 | 26.614 | 0.0 | 97.82 Neigh | 0.24355 | 0.24355 | 0.24355 | 0.0 | 0.90 Comm | 0.071636 | 0.071636 | 0.071636 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23756 | 0.23756 | 0.23756 | 0.0 | 0.87 Other | | 0.03958 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 812438 ave 812438 max 812438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 812438 Ave neighs/atom = 203.109 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893881849106, Press = -0.0217739053373791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -6067.1605 -6067.1605 -6231.6949 -6231.6949 318.30296 318.30296 235739.21 235739.21 28.922885 28.922885 56000 -6069.9223 -6069.9223 -6234.4952 -6234.4952 318.37752 318.37752 235705.97 235705.97 10.14135 10.14135 Loop time of 24.337 on 1 procs for 1000 steps with 4000 atoms Performance: 3.550 ns/day, 6.760 hours/ns, 41.090 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.795 | 23.795 | 23.795 | 0.0 | 97.77 Neigh | 0.21017 | 0.21017 | 0.21017 | 0.0 | 0.86 Comm | 0.071334 | 0.071334 | 0.071334 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24045 | 0.24045 | 0.24045 | 0.0 | 0.99 Other | | 0.01996 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813648 ave 813648 max 813648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813648 Ave neighs/atom = 203.412 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909279769499, Press = 0.10921849827367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -6069.9223 -6069.9223 -6234.4952 -6234.4952 318.37752 318.37752 235705.97 235705.97 10.14135 10.14135 57000 -6072.3455 -6072.3455 -6234.8726 -6234.8726 314.41967 314.41967 235833.48 235833.48 -63.085634 -63.085634 Loop time of 23.4691 on 1 procs for 1000 steps with 4000 atoms Performance: 3.681 ns/day, 6.519 hours/ns, 42.609 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.997 | 22.997 | 22.997 | 0.0 | 97.99 Neigh | 0.16427 | 0.16427 | 0.16427 | 0.0 | 0.70 Comm | 0.071412 | 0.071412 | 0.071412 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19627 | 0.19627 | 0.19627 | 0.0 | 0.84 Other | | 0.03989 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813702 ave 813702 max 813702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813702 Ave neighs/atom = 203.425 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929055674384, Press = 0.0917168739515099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -6072.3455 -6072.3455 -6234.8726 -6234.8726 314.41967 314.41967 235833.48 235833.48 -63.085634 -63.085634 58000 -6069.2782 -6069.2782 -6232.679 -6232.679 316.10998 316.10998 235705.44 235705.44 28.043057 28.043057 Loop time of 21.1114 on 1 procs for 1000 steps with 4000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.368 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.618 | 20.618 | 20.618 | 0.0 | 97.66 Neigh | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.71 Comm | 0.062432 | 0.062432 | 0.062432 | 0.0 | 0.30 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.26186 | 0.26186 | 0.26186 | 0.0 | 1.24 Other | | 0.02023 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813230 ave 813230 max 813230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813230 Ave neighs/atom = 203.308 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931877976475, Press = 0.0102012035051823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -6069.2782 -6069.2782 -6232.679 -6232.679 316.10998 316.10998 235705.44 235705.44 28.043057 28.043057 59000 -6073.8328 -6073.8328 -6236.2143 -6236.2143 314.13818 314.13818 235646.87 235646.87 11.318172 11.318172 Loop time of 20.4074 on 1 procs for 1000 steps with 4000 atoms Performance: 4.234 ns/day, 5.669 hours/ns, 49.002 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.033 | 20.033 | 20.033 | 0.0 | 98.17 Neigh | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.70 Comm | 0.051603 | 0.051603 | 0.051603 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15945 | 0.15945 | 0.15945 | 0.0 | 0.78 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814400 ave 814400 max 814400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814400 Ave neighs/atom = 203.6 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.955319671604, Press = 0.211348122951054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.623 | 6.623 | 6.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -6073.8328 -6073.8328 -6236.2143 -6236.2143 314.13818 314.13818 235646.87 235646.87 11.318172 11.318172 60000 -6066.4285 -6066.4285 -6230.339 -6230.339 317.09596 317.09596 236176.78 236176.78 -165.91993 -165.91993 Loop time of 21.7535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.972 ns/day, 6.043 hours/ns, 45.970 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.3 | 21.3 | 21.3 | 0.0 | 97.91 Neigh | 0.17028 | 0.17028 | 0.17028 | 0.0 | 0.78 Comm | 0.051636 | 0.051636 | 0.051636 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21172 | 0.21172 | 0.21172 | 0.0 | 0.97 Other | | 0.02028 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813818 ave 813818 max 813818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813818 Ave neighs/atom = 203.454 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 235694.250151266 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0