# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.519999995827675*${_u_distance} variable latticeconst_converted equal 3.519999995827675*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999999582767 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000507832 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_168413969663_000-files/b'library.meam' Ni ./SM_168413969663_000-files/b'Ni.meam' Ni Reading potential file ./SM_168413969663_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_168413969663_000-files/b'Ni.meam' with DATE: 2007-06-11 mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2078449095 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*1*${_u_distance}) variable V0_metal equal 43614.2078449095/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2078449095*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2078449095 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.208 43614.208 3457.861 3457.861 1000 -17504.527 -17504.527 -17647.14 -17647.14 275.89526 275.89526 43961.906 43961.906 107.61107 107.61107 Loop time of 62.4851 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.357 hours/ns, 16.004 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.087 | 62.087 | 62.087 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039723 | 0.039723 | 0.039723 | 0.0 | 0.06 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33789 | 0.33789 | 0.33789 | 0.0 | 0.54 Other | | 0.0202 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17504.527 -17504.527 -17647.14 -17647.14 275.89526 275.89526 43961.906 43961.906 107.61107 107.61107 2000 -17511.733 -17511.733 -17652.367 -17652.367 272.06747 272.06747 43980.681 43980.681 -1132.1016 -1132.1016 Loop time of 69.6938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.240 ns/day, 19.359 hours/ns, 14.348 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.264 | 69.264 | 69.264 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10046 | 0.10046 | 0.10046 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.30888 | 0.30888 | 0.30888 | 0.0 | 0.44 Other | | 0.02021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157326 ave 157326 max 157326 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314652 ave 314652 max 314652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314652 Ave neighs/atom = 78.663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17511.733 -17511.733 -17652.367 -17652.367 272.06747 272.06747 43980.681 43980.681 -1132.1016 -1132.1016 3000 -17513.208 -17513.208 -17654.67 -17654.67 273.6679 273.6679 43947.109 43947.109 194.05701 194.05701 Loop time of 63.2647 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.574 hours/ns, 15.807 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.946 | 62.946 | 62.946 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059983 | 0.059983 | 0.059983 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21886 | 0.21886 | 0.21886 | 0.0 | 0.35 Other | | 0.04032 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157211 ave 157211 max 157211 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314422 ave 314422 max 314422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314422 Ave neighs/atom = 78.6055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17513.208 -17513.208 -17654.67 -17654.67 273.6679 273.6679 43947.109 43947.109 194.05701 194.05701 4000 -17507.771 -17507.771 -17653.959 -17653.959 282.81201 282.81201 43938.759 43938.759 648.06841 648.06841 Loop time of 68.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 1.270 ns/day, 18.899 hours/ns, 14.698 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.675 | 67.675 | 67.675 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060381 | 0.060381 | 0.060381 | 0.0 | 0.09 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.25893 | 0.25893 | 0.25893 | 0.0 | 0.38 Other | | 0.04049 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157213 ave 157213 max 157213 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314426 ave 314426 max 314426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314426 Ave neighs/atom = 78.6065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17507.771 -17507.771 -17653.959 -17653.959 282.81201 282.81201 43938.759 43938.759 648.06841 648.06841 5000 -17515.203 -17515.203 -17655.594 -17655.594 271.59419 271.59419 43971.39 43971.39 -807.92534 -807.92534 Loop time of 67.7817 on 1 procs for 1000 steps with 4000 atoms Performance: 1.275 ns/day, 18.828 hours/ns, 14.753 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.396 | 67.396 | 67.396 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041037 | 0.041037 | 0.041037 | 0.0 | 0.06 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.30358 | 0.30358 | 0.30358 | 0.0 | 0.45 Other | | 0.04072 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157276 ave 157276 max 157276 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314552 ave 314552 max 314552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314552 Ave neighs/atom = 78.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 269.169922909105, Press = 649.112297636634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17515.203 -17515.203 -17655.594 -17655.594 271.59419 271.59419 43971.39 43971.39 -807.92534 -807.92534 6000 -17510.706 -17510.706 -17651.655 -17651.655 272.67554 272.67554 44006.655 44006.655 -2054.9684 -2054.9684 Loop time of 68.0919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.269 ns/day, 18.914 hours/ns, 14.686 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.684 | 67.684 | 67.684 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081134 | 0.081134 | 0.081134 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28609 | 0.28609 | 0.28609 | 0.0 | 0.42 Other | | 0.04043 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157189 ave 157189 max 157189 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314378 ave 314378 max 314378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314378 Ave neighs/atom = 78.5945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.291817705754, Press = -8.20102864747204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17510.706 -17510.706 -17651.655 -17651.655 272.67554 272.67554 44006.655 44006.655 -2054.9684 -2054.9684 7000 -17508.675 -17508.675 -17651.207 -17651.207 275.73833 275.73833 43929.074 43929.074 1119.7968 1119.7968 Loop time of 67.13 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.647 hours/ns, 14.896 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.81 | 66.81 | 66.81 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040105 | 0.040105 | 0.040105 | 0.0 | 0.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25963 | 0.25963 | 0.25963 | 0.0 | 0.39 Other | | 0.02021 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157200 ave 157200 max 157200 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314400 ave 314400 max 314400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314400 Ave neighs/atom = 78.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.969840202586, Press = -5.31438034234299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17508.675 -17508.675 -17651.207 -17651.207 275.73833 275.73833 43929.074 43929.074 1119.7968 1119.7968 8000 -17513.767 -17513.767 -17656.149 -17656.149 275.4466 275.4466 43911.945 43911.945 1492.5793 1492.5793 Loop time of 65.3562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.322 ns/day, 18.154 hours/ns, 15.301 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.922 | 64.922 | 64.922 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040365 | 0.040365 | 0.040365 | 0.0 | 0.06 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.37386 | 0.37386 | 0.37386 | 0.0 | 0.57 Other | | 0.02034 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157342 ave 157342 max 157342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314684 ave 314684 max 314684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314684 Ave neighs/atom = 78.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.957716929726, Press = 18.5371748496509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17513.767 -17513.767 -17656.149 -17656.149 275.4466 275.4466 43911.945 43911.945 1492.5793 1492.5793 9000 -17514.196 -17514.196 -17653.392 -17653.392 269.28415 269.28415 43961.832 43961.832 -499.34478 -499.34478 Loop time of 62.2951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.387 ns/day, 17.304 hours/ns, 16.053 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.949 | 61.949 | 61.949 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10073 | 0.10073 | 0.10073 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22497 | 0.22497 | 0.22497 | 0.0 | 0.36 Other | | 0.02028 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157311 ave 157311 max 157311 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314622 ave 314622 max 314622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314622 Ave neighs/atom = 78.6555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.844005964981, Press = 13.8713887802458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17514.196 -17514.196 -17653.392 -17653.392 269.28415 269.28415 43961.832 43961.832 -499.34478 -499.34478 10000 -17508.385 -17508.385 -17649.342 -17649.342 272.69054 272.69054 43978.227 43978.227 -973.13774 -973.13774 Loop time of 62.8683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.463 hours/ns, 15.906 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.482 | 62.482 | 62.482 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041666 | 0.041666 | 0.041666 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30439 | 0.30439 | 0.30439 | 0.0 | 0.48 Other | | 0.0403 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157206 ave 157206 max 157206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314412 ave 314412 max 314412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314412 Ave neighs/atom = 78.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.613758535147, Press = 4.92257861629038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17508.385 -17508.385 -17649.342 -17649.342 272.69054 272.69054 43978.227 43978.227 -973.13774 -973.13774 11000 -17512.518 -17512.518 -17651.128 -17651.128 268.15019 268.15019 43929.644 43929.644 809.48848 809.48848 Loop time of 60.7879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.886 hours/ns, 16.451 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.434 | 60.434 | 60.434 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070295 | 0.070295 | 0.070295 | 0.0 | 0.12 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.26375 | 0.26375 | 0.26375 | 0.0 | 0.43 Other | | 0.01994 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157374 ave 157374 max 157374 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314748 ave 314748 max 314748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314748 Ave neighs/atom = 78.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.533861457516, Press = 2.56659343848232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17512.518 -17512.518 -17651.128 -17651.128 268.15019 268.15019 43929.644 43929.644 809.48848 809.48848 12000 -17514.398 -17514.398 -17654.688 -17654.688 271.40116 271.40116 43907.662 43907.662 1533.2469 1533.2469 Loop time of 61.6866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.135 hours/ns, 16.211 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.303 | 61.303 | 61.303 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040968 | 0.040968 | 0.040968 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30292 | 0.30292 | 0.30292 | 0.0 | 0.49 Other | | 0.04001 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157372 ave 157372 max 157372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314744 ave 314744 max 314744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314744 Ave neighs/atom = 78.686 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.513308057248, Press = 9.63365993982675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17514.398 -17514.398 -17654.688 -17654.688 271.40116 271.40116 43907.662 43907.662 1533.2469 1533.2469 13000 -17511.072 -17511.072 -17652.165 -17652.165 272.95385 272.95385 43978.955 43978.955 -1038.0415 -1038.0415 Loop time of 65.1459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.096 hours/ns, 15.350 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.84 | 64.84 | 64.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060525 | 0.060525 | 0.060525 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22505 | 0.22505 | 0.22505 | 0.0 | 0.35 Other | | 0.02022 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157343 ave 157343 max 157343 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314686 ave 314686 max 314686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314686 Ave neighs/atom = 78.6715 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.601091445616, Press = 12.5332308009477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17511.072 -17511.072 -17652.165 -17652.165 272.95385 272.95385 43978.955 43978.955 -1038.0415 -1038.0415 14000 -17516.838 -17516.838 -17656.175 -17656.175 269.55725 269.55725 44001.397 44001.397 -2157.7333 -2157.7333 Loop time of 64.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.815 hours/ns, 15.593 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.721 | 63.721 | 63.721 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12212 | 0.12212 | 0.12212 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24931 | 0.24931 | 0.24931 | 0.0 | 0.39 Other | | 0.04053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157251 ave 157251 max 157251 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314502 ave 314502 max 314502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314502 Ave neighs/atom = 78.6255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.407272367264, Press = 1.51745199298272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17516.838 -17516.838 -17656.175 -17656.175 269.55725 269.55725 44001.397 44001.397 -2157.7333 -2157.7333 15000 -17512.505 -17512.505 -17652.496 -17652.496 270.8219 270.8219 43942.174 43942.174 353.84448 353.84448 Loop time of 65.0763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.077 hours/ns, 15.367 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.772 | 64.772 | 64.772 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060566 | 0.060566 | 0.060566 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22398 | 0.22398 | 0.22398 | 0.0 | 0.34 Other | | 0.01991 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157170 ave 157170 max 157170 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314340 ave 314340 max 314340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314340 Ave neighs/atom = 78.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.452067821964, Press = 0.212560078923319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17512.505 -17512.505 -17652.496 -17652.496 270.8219 270.8219 43942.174 43942.174 353.84448 353.84448 16000 -17511.91 -17511.91 -17654.562 -17654.562 275.97119 275.97119 43912.043 43912.043 1604.5035 1604.5035 Loop time of 62.0533 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.237 hours/ns, 16.115 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.689 | 61.689 | 61.689 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059983 | 0.059983 | 0.059983 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26403 | 0.26403 | 0.26403 | 0.0 | 0.43 Other | | 0.04011 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157292 ave 157292 max 157292 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314584 ave 314584 max 314584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314584 Ave neighs/atom = 78.646 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.381610153754, Press = 5.49839971625363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17511.91 -17511.91 -17654.562 -17654.562 275.97119 275.97119 43912.043 43912.043 1604.5035 1604.5035 17000 -17509.748 -17509.748 -17651.12 -17651.12 273.49374 273.49374 43969.134 43969.134 -459.93352 -459.93352 Loop time of 63.7182 on 1 procs for 1000 steps with 4000 atoms Performance: 1.356 ns/day, 17.700 hours/ns, 15.694 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.373 | 63.373 | 63.373 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040825 | 0.040825 | 0.040825 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26386 | 0.26386 | 0.26386 | 0.0 | 0.41 Other | | 0.04032 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157364 ave 157364 max 157364 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314728 ave 314728 max 314728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314728 Ave neighs/atom = 78.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.500494202081, Press = 7.31192039155091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17509.748 -17509.748 -17651.12 -17651.12 273.49374 273.49374 43969.134 43969.134 -459.93352 -459.93352 18000 -17508.081 -17508.081 -17652.756 -17652.756 279.88215 279.88215 43991.282 43991.282 -1457.7586 -1457.7586 Loop time of 63.0572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.516 hours/ns, 15.859 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.635 | 62.635 | 62.635 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080503 | 0.080503 | 0.080503 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32208 | 0.32208 | 0.32208 | 0.0 | 0.51 Other | | 0.02006 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157289 ave 157289 max 157289 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314578 ave 314578 max 314578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314578 Ave neighs/atom = 78.6445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.618021754269, Press = 2.66151696117092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17508.081 -17508.081 -17652.756 -17652.756 279.88215 279.88215 43991.282 43991.282 -1457.7586 -1457.7586 19000 -17514.099 -17514.099 -17653.756 -17653.756 270.17633 270.17633 43946.781 43946.781 182.62259 182.62259 Loop time of 71.2351 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.788 hours/ns, 14.038 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.894 | 70.894 | 70.894 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070451 | 0.070451 | 0.070451 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25085 | 0.25085 | 0.25085 | 0.0 | 0.35 Other | | 0.01993 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157278 ave 157278 max 157278 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314556 ave 314556 max 314556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314556 Ave neighs/atom = 78.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.702249471924, Press = 0.610640455429577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17514.099 -17514.099 -17653.756 -17653.756 270.17633 270.17633 43946.781 43946.781 182.62259 182.62259 20000 -17510.509 -17510.509 -17652.631 -17652.631 274.94303 274.94303 43934.398 43934.398 848.25479 848.25479 Loop time of 78.3381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.761 hours/ns, 12.765 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.833 | 77.833 | 77.833 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.13 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.36445 | 0.36445 | 0.36445 | 0.0 | 0.47 Other | | 0.04038 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157291 ave 157291 max 157291 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314582 ave 314582 max 314582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314582 Ave neighs/atom = 78.6455 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841673979398, Press = 2.72131260220125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17510.509 -17510.509 -17652.631 -17652.631 274.94303 274.94303 43934.398 43934.398 848.25479 848.25479 21000 -17509.81 -17509.81 -17652.106 -17652.106 275.28215 275.28215 43960.884 43960.884 -202.06102 -202.06102 Loop time of 69.4368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.288 hours/ns, 14.402 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.084 | 69.084 | 69.084 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040223 | 0.040223 | 0.040223 | 0.0 | 0.06 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27283 | 0.27283 | 0.27283 | 0.0 | 0.39 Other | | 0.03996 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157296 ave 157296 max 157296 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314592 ave 314592 max 314592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314592 Ave neighs/atom = 78.648 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.8971780906, Press = 3.66460813398084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17509.81 -17509.81 -17652.106 -17652.106 275.28215 275.28215 43960.884 43960.884 -202.06102 -202.06102 22000 -17513.995 -17513.995 -17655.046 -17655.046 272.87226 272.87226 43969.883 43969.883 -784.15985 -784.15985 Loop time of 65.0147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.329 ns/day, 18.060 hours/ns, 15.381 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.571 | 64.571 | 64.571 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040267 | 0.040267 | 0.040267 | 0.0 | 0.06 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36332 | 0.36332 | 0.36332 | 0.0 | 0.56 Other | | 0.04024 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157325 ave 157325 max 157325 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314650 ave 314650 max 314650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314650 Ave neighs/atom = 78.6625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.976883638346, Press = 2.18072626055119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17513.995 -17513.995 -17655.046 -17655.046 272.87226 272.87226 43969.883 43969.883 -784.15985 -784.15985 23000 -17512.495 -17512.495 -17652.906 -17652.906 271.6343 271.6343 43961.998 43961.998 -454.68346 -454.68346 Loop time of 54.8572 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.238 hours/ns, 18.229 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.471 | 54.471 | 54.471 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080383 | 0.080383 | 0.080383 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28577 | 0.28577 | 0.28577 | 0.0 | 0.52 Other | | 0.02015 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157244 ave 157244 max 157244 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314488 ave 314488 max 314488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314488 Ave neighs/atom = 78.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.970536758736, Press = 1.63167074974435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17512.495 -17512.495 -17652.906 -17652.906 271.6343 271.6343 43961.998 43961.998 -454.68346 -454.68346 24000 -17510.462 -17510.462 -17650.742 -17650.742 271.38199 271.38199 43955.502 43955.502 -59.697631 -59.697631 Loop time of 56.9986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.516 ns/day, 15.833 hours/ns, 17.544 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.654 | 56.654 | 56.654 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080711 | 0.080711 | 0.080711 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2032 | 0.2032 | 0.2032 | 0.0 | 0.36 Other | | 0.06027 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157313 ave 157313 max 157313 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314626 ave 314626 max 314626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314626 Ave neighs/atom = 78.6565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.881085842796, Press = 1.04787940777422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17510.462 -17510.462 -17650.742 -17650.742 271.38199 271.38199 43955.502 43955.502 -59.697631 -59.697631 25000 -17515.099 -17515.099 -17654.311 -17654.311 269.31566 269.31566 43931.395 43931.395 790.30444 790.30444 Loop time of 56.0604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.572 hours/ns, 17.838 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.778 | 55.778 | 55.778 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04055 | 0.04055 | 0.04055 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22163 | 0.22163 | 0.22163 | 0.0 | 0.40 Other | | 0.0201 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157313 ave 157313 max 157313 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314626 ave 314626 max 314626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314626 Ave neighs/atom = 78.6565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.839433329153, Press = 1.83951041575427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17515.099 -17515.099 -17654.311 -17654.311 269.31566 269.31566 43931.395 43931.395 790.30444 790.30444 26000 -17508.775 -17508.775 -17649.77 -17649.77 272.76395 272.76395 43957.553 43957.553 -22.726189 -22.726189 Loop time of 56.5956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.527 ns/day, 15.721 hours/ns, 17.669 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.259 | 56.259 | 56.259 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040742 | 0.040742 | 0.040742 | 0.0 | 0.07 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27551 | 0.27551 | 0.27551 | 0.0 | 0.49 Other | | 0.02051 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157328 ave 157328 max 157328 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314656 ave 314656 max 314656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314656 Ave neighs/atom = 78.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.793229769044, Press = 2.93232302529933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17508.775 -17508.775 -17649.77 -17649.77 272.76395 272.76395 43957.553 43957.553 -22.726189 -22.726189 27000 -17510.667 -17510.667 -17653.464 -17653.464 276.24949 276.24949 43988.865 43988.865 -1408.0019 -1408.0019 Loop time of 59.5675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.547 hours/ns, 16.788 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.105 | 59.105 | 59.105 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060757 | 0.060757 | 0.060757 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36178 | 0.36178 | 0.36178 | 0.0 | 0.61 Other | | 0.04025 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157300 ave 157300 max 157300 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314600 ave 314600 max 314600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314600 Ave neighs/atom = 78.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.805263704475, Press = 0.764492706518922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17510.667 -17510.667 -17653.464 -17653.464 276.24949 276.24949 43988.865 43988.865 -1408.0019 -1408.0019 28000 -17512.833 -17512.833 -17652.983 -17652.983 271.12941 271.12941 43923.934 43923.934 1057.5038 1057.5038 Loop time of 64.602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.945 hours/ns, 15.479 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.267 | 64.267 | 64.267 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10099 | 0.10099 | 0.10099 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19343 | 0.19343 | 0.19343 | 0.0 | 0.30 Other | | 0.04027 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157252 ave 157252 max 157252 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314504 ave 314504 max 314504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314504 Ave neighs/atom = 78.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.815103981238, Press = -0.021164800642877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17512.833 -17512.833 -17652.983 -17652.983 271.12941 271.12941 43923.934 43923.934 1057.5038 1057.5038 29000 -17513.218 -17513.218 -17654.627 -17654.627 273.56627 273.56627 43899.936 43899.936 2058.4916 2058.4916 Loop time of 61.3937 on 1 procs for 1000 steps with 4000 atoms Performance: 1.407 ns/day, 17.054 hours/ns, 16.288 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.078 | 61.078 | 61.078 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040888 | 0.040888 | 0.040888 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2344 | 0.2344 | 0.2344 | 0.0 | 0.38 Other | | 0.04013 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157351 ave 157351 max 157351 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314702 ave 314702 max 314702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314702 Ave neighs/atom = 78.6755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.912052203138, Press = 2.46069031619958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17513.218 -17513.218 -17654.627 -17654.627 273.56627 273.56627 43899.936 43899.936 2058.4916 2058.4916 30000 -17511.094 -17511.094 -17652.913 -17652.913 274.35888 274.35888 43976.14 43976.14 -881.40932 -881.40932 Loop time of 67.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.284 ns/day, 18.697 hours/ns, 14.857 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.966 | 66.966 | 66.966 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060303 | 0.060303 | 0.060303 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24364 | 0.24364 | 0.24364 | 0.0 | 0.36 Other | | 0.04008 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157384 ave 157384 max 157384 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314768 ave 314768 max 314768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314768 Ave neighs/atom = 78.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.92031012254, Press = 4.17347366124416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17511.094 -17511.094 -17652.913 -17652.913 274.35888 274.35888 43976.14 43976.14 -881.40932 -881.40932 31000 -17514.796 -17514.796 -17650.639 -17650.639 262.79764 262.79764 43974.891 43974.891 -884.60629 -884.60629 Loop time of 63.8322 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.731 hours/ns, 15.666 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.411 | 63.411 | 63.411 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079079 | 0.079079 | 0.079079 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.3024 | 0.3024 | 0.3024 | 0.0 | 0.47 Other | | 0.0402 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157299 ave 157299 max 157299 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314598 ave 314598 max 314598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314598 Ave neighs/atom = 78.6495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.83250264548, Press = 0.83362955404697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17514.796 -17514.796 -17650.639 -17650.639 262.79764 262.79764 43974.891 43974.891 -884.60629 -884.60629 32000 -17512.576 -17512.576 -17653.381 -17653.381 272.3958 272.3958 43936.371 43936.371 729.89583 729.89583 Loop time of 64.7401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.983 hours/ns, 15.446 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.335 | 64.335 | 64.335 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10037 | 0.10037 | 0.10037 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26437 | 0.26437 | 0.26437 | 0.0 | 0.41 Other | | 0.04026 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157341 ave 157341 max 157341 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314682 ave 314682 max 314682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314682 Ave neighs/atom = 78.6705 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.84887058634, Press = 0.79174457038615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17512.576 -17512.576 -17653.381 -17653.381 272.3958 272.3958 43936.371 43936.371 729.89583 729.89583 33000 -17509.618 -17509.618 -17651.922 -17651.922 275.29522 275.29522 43936.262 43936.262 788.01241 788.01241 Loop time of 64.7656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.990 hours/ns, 15.440 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.461 | 64.461 | 64.461 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040619 | 0.040619 | 0.040619 | 0.0 | 0.06 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24349 | 0.24349 | 0.24349 | 0.0 | 0.38 Other | | 0.0202 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157354 ave 157354 max 157354 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314708 ave 314708 max 314708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314708 Ave neighs/atom = 78.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.897790938482, Press = 2.04475644801654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17509.618 -17509.618 -17651.922 -17651.922 275.29522 275.29522 43936.262 43936.262 788.01241 788.01241 34000 -17510.809 -17510.809 -17652.305 -17652.305 273.7338 273.7338 43978.775 43978.775 -974.30134 -974.30134 Loop time of 60.105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.696 hours/ns, 16.638 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.779 | 59.779 | 59.779 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040597 | 0.040597 | 0.040597 | 0.0 | 0.07 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2646 | 0.2646 | 0.2646 | 0.0 | 0.44 Other | | 0.02027 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157353 ave 157353 max 157353 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314706 ave 314706 max 314706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314706 Ave neighs/atom = 78.6765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.900538349552, Press = 2.6783243659131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17510.809 -17510.809 -17652.305 -17652.305 273.7338 273.7338 43978.775 43978.775 -974.30134 -974.30134 35000 -17516.955 -17516.955 -17654.851 -17654.851 266.77016 266.77016 44027.228 44027.228 -3174.6587 -3174.6587 Loop time of 53.6066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.891 hours/ns, 18.654 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.282 | 53.282 | 53.282 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080795 | 0.080795 | 0.080795 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22347 | 0.22347 | 0.22347 | 0.0 | 0.42 Other | | 0.0202 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157264 ave 157264 max 157264 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314528 ave 314528 max 314528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314528 Ave neighs/atom = 78.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.857071220051, Press = 0.0936865641286677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17516.955 -17516.955 -17654.851 -17654.851 266.77016 266.77016 44027.228 44027.228 -3174.6587 -3174.6587 36000 -17509.89 -17509.89 -17652.33 -17652.33 275.55985 275.55985 43946.106 43946.106 340.46674 340.46674 Loop time of 65.2831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.134 hours/ns, 15.318 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.957 | 64.957 | 64.957 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040797 | 0.040797 | 0.040797 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26507 | 0.26507 | 0.26507 | 0.0 | 0.41 Other | | 0.01991 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157163 ave 157163 max 157163 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314326 ave 314326 max 314326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314326 Ave neighs/atom = 78.5815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845183251105, Press = -0.275401932191064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17509.89 -17509.89 -17652.33 -17652.33 275.55985 275.55985 43946.106 43946.106 340.46674 340.46674 37000 -17506.111 -17506.111 -17651.271 -17651.271 280.82127 280.82127 43913.73 43913.73 1757.9986 1757.9986 Loop time of 78.0679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.686 hours/ns, 12.809 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.605 | 77.605 | 77.605 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059624 | 0.059624 | 0.059624 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3635 | 0.3635 | 0.3635 | 0.0 | 0.47 Other | | 0.03989 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157337 ave 157337 max 157337 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314674 ave 314674 max 314674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314674 Ave neighs/atom = 78.6685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.878272681849, Press = 1.55882869339261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17506.111 -17506.111 -17651.271 -17651.271 280.82127 280.82127 43913.73 43913.73 1757.9986 1757.9986 38000 -17513.042 -17513.042 -17654.575 -17654.575 273.80548 273.80548 43951.362 43951.362 -28.614745 -28.614745 Loop time of 80.5241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.073 ns/day, 22.368 hours/ns, 12.419 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.001 | 80.001 | 80.001 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12019 | 0.12019 | 0.12019 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3831 | 0.3831 | 0.3831 | 0.0 | 0.48 Other | | 0.01972 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157309 ave 157309 max 157309 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314618 ave 314618 max 314618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314618 Ave neighs/atom = 78.6545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.922955176756, Press = 2.31566046288805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17513.042 -17513.042 -17654.575 -17654.575 273.80548 273.80548 43951.362 43951.362 -28.614745 -28.614745 39000 -17508.424 -17508.424 -17650.715 -17650.715 275.27219 275.27219 43993.272 43993.272 -1590.0792 -1590.0792 Loop time of 77.3129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.476 hours/ns, 12.934 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.891 | 76.891 | 76.891 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059041 | 0.059041 | 0.059041 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34333 | 0.34333 | 0.34333 | 0.0 | 0.44 Other | | 0.01986 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157283 ave 157283 max 157283 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314566 ave 314566 max 314566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314566 Ave neighs/atom = 78.6415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.978647362663, Press = 0.791595203750267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.04 | 15.04 | 15.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17508.424 -17508.424 -17650.715 -17650.715 275.27219 275.27219 43993.272 43993.272 -1590.0792 -1590.0792 40000 -17511.963 -17511.963 -17650.777 -17650.777 268.54522 268.54522 43943.123 43943.123 454.65391 454.65391 Loop time of 74.6436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.158 ns/day, 20.734 hours/ns, 13.397 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.264 | 74.264 | 74.264 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039511 | 0.039511 | 0.039511 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32054 | 0.32054 | 0.32054 | 0.0 | 0.43 Other | | 0.01997 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 157294 ave 157294 max 157294 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314588 ave 314588 max 314588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314588 Ave neighs/atom = 78.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 43952.7183202462 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0