# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049998879432679*${_u_distance} variable latticeconst_converted equal 4.049998879432679*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04999887943268 Lattice spacing in x,y,z = 4.0499989 4.0499989 4.0499989 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.499989 40.499989 40.499989) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_PascuetFernandez_2015_Al__MO_315820974149_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0698596988 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*${_u_distance}) variable V0_metal equal 66430.0698596988/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0698596988*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0698596988 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13298.766 -13298.766 -13439.96 -13439.96 273.15 273.15 66430.07 66430.07 2270.2437 2270.2437 1000 -13136.16 -13136.16 -13284.835 -13284.835 287.62262 287.62262 67854.79 67854.79 317.47967 317.47967 Loop time of 87.3727 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.270 hours/ns, 11.445 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 | 86.912 | 86.912 | 86.912 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058404 | 0.058404 | 0.058404 | 0.0 | 0.07 Output | 5.09e-05 | 5.09e-05 | 5.09e-05 | 0.0 | 0.00 Modify | 0.38272 | 0.38272 | 0.38272 | 0.0 | 0.44 Other | | 0.01969 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13136.16 -13136.16 -13284.835 -13284.835 287.62262 287.62262 67854.79 67854.79 317.47967 317.47967 2000 -13153.416 -13153.416 -13290.699 -13290.699 265.58259 265.58259 67826.554 67826.554 -135.2825 -135.2825 Loop time of 85.2628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.684 hours/ns, 11.728 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.874 | 84.874 | 84.874 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037454 | 0.037454 | 0.037454 | 0.0 | 0.04 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.27253 | 0.27253 | 0.27253 | 0.0 | 0.32 Other | | 0.07913 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320728.0 ave 320728 max 320728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320728 Ave neighs/atom = 80.182000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13153.416 -13153.416 -13290.699 -13290.699 265.58259 265.58259 67826.554 67826.554 -135.2825 -135.2825 3000 -13144.875 -13144.875 -13290.175 -13290.175 281.09166 281.09166 67826.347 67826.347 48.75901 48.75901 Loop time of 86.4151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.004 hours/ns, 11.572 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.951 | 85.951 | 85.951 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058499 | 0.058499 | 0.058499 | 0.0 | 0.07 Output | 4.73e-05 | 4.73e-05 | 4.73e-05 | 0.0 | 0.00 Modify | 0.35542 | 0.35542 | 0.35542 | 0.0 | 0.41 Other | | 0.04969 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320628.0 ave 320628 max 320628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320628 Ave neighs/atom = 80.157000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13144.875 -13144.875 -13290.175 -13290.175 281.09166 281.09166 67826.347 67826.347 48.75901 48.75901 4000 -13150.488 -13150.488 -13290.912 -13290.912 271.66076 271.66076 67829.156 67829.156 -144.59724 -144.59724 Loop time of 77.4711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.520 hours/ns, 12.908 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.072 | 77.072 | 77.072 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037576 | 0.037576 | 0.037576 | 0.0 | 0.05 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.32214 | 0.32214 | 0.32214 | 0.0 | 0.42 Other | | 0.03922 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320814.0 ave 320814 max 320814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320814 Ave neighs/atom = 80.203500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13150.488 -13150.488 -13290.912 -13290.912 271.66076 271.66076 67829.156 67829.156 -144.59724 -144.59724 5000 -13145.046 -13145.046 -13289.508 -13289.508 279.47144 279.47144 67884.697 67884.697 -476.25502 -476.25502 Loop time of 83.7772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.031 ns/day, 23.271 hours/ns, 11.936 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.427 | 83.427 | 83.427 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057686 | 0.057686 | 0.057686 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27314 | 0.27314 | 0.27314 | 0.0 | 0.33 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320688.0 ave 320688 max 320688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320688 Ave neighs/atom = 80.172000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 276.37452383162, Press = 64.8735984544757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13145.046 -13145.046 -13289.508 -13289.508 279.47144 279.47144 67884.697 67884.697 -476.25502 -476.25502 6000 -13149.467 -13149.467 -13288.993 -13288.993 269.92313 269.92313 67749.375 67749.375 826.51264 826.51264 Loop time of 82.1721 on 1 procs for 1000 steps with 4000 atoms Performance: 1.051 ns/day, 22.826 hours/ns, 12.170 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.641 | 81.641 | 81.641 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097573 | 0.097573 | 0.097573 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.37413 | 0.37413 | 0.37413 | 0.0 | 0.46 Other | | 0.05915 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320550.0 ave 320550 max 320550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320550 Ave neighs/atom = 80.137500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.909976332238, Press = 35.6339242597452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13149.467 -13149.467 -13288.993 -13288.993 269.92313 269.92313 67749.375 67749.375 826.51264 826.51264 7000 -13146.454 -13146.454 -13288.289 -13288.289 274.38789 274.38789 67692.389 67692.389 1540.9239 1540.9239 Loop time of 79.2498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.014 hours/ns, 12.618 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.862 | 78.862 | 78.862 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037648 | 0.037648 | 0.037648 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.33102 | 0.33102 | 0.33102 | 0.0 | 0.42 Other | | 0.01907 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320898.0 ave 320898 max 320898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320898 Ave neighs/atom = 80.224500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.305660341266, Press = -9.62163268857599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13146.454 -13146.454 -13288.289 -13288.289 274.38789 274.38789 67692.389 67692.389 1540.9239 1540.9239 8000 -13147.502 -13147.502 -13288.949 -13288.949 273.6396 273.6396 67870.585 67870.585 -336.55215 -336.55215 Loop time of 74.69 on 1 procs for 1000 steps with 4000 atoms Performance: 1.157 ns/day, 20.747 hours/ns, 13.389 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.407 | 74.407 | 74.407 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037085 | 0.037085 | 0.037085 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.22678 | 0.22678 | 0.22678 | 0.0 | 0.30 Other | | 0.01891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321258.0 ave 321258 max 321258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321258 Ave neighs/atom = 80.314500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.112930275005, Press = -6.30331924368994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13147.502 -13147.502 -13288.949 -13288.949 273.6396 273.6396 67870.585 67870.585 -336.55215 -336.55215 9000 -13147.064 -13147.064 -13288.437 -13288.437 273.49591 273.49591 67896.634 67896.634 -539.96724 -539.96724 Loop time of 81.7832 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.718 hours/ns, 12.227 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.38 | 81.38 | 81.38 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077312 | 0.077312 | 0.077312 | 0.0 | 0.09 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.3066 | 0.3066 | 0.3066 | 0.0 | 0.37 Other | | 0.01904 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320686.0 ave 320686 max 320686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320686 Ave neighs/atom = 80.171500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.897081169957, Press = 2.43272773529634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13147.064 -13147.064 -13288.437 -13288.437 273.49591 273.49591 67896.634 67896.634 -539.96724 -539.96724 10000 -13157.572 -13157.572 -13295.118 -13295.118 266.09124 266.09124 67767.647 67767.647 102.40541 102.40541 Loop time of 73.7369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.482 hours/ns, 13.562 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.412 | 73.412 | 73.412 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057497 | 0.057497 | 0.057497 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.24828 | 0.24828 | 0.24828 | 0.0 | 0.34 Other | | 0.01889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320746.0 ave 320746 max 320746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320746 Ave neighs/atom = 80.186500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.722897640239, Press = 3.26685684020119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13157.572 -13157.572 -13295.118 -13295.118 266.09124 266.09124 67767.647 67767.647 102.40541 102.40541 11000 -13147.883 -13147.883 -13287.951 -13287.951 270.97025 270.97025 67784.436 67784.436 542.72848 542.72848 Loop time of 75.9717 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.103 hours/ns, 13.163 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.562 | 75.562 | 75.562 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068194 | 0.068194 | 0.068194 | 0.0 | 0.09 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.32238 | 0.32238 | 0.32238 | 0.0 | 0.42 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320874.0 ave 320874 max 320874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320874 Ave neighs/atom = 80.218500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.499895570416, Press = 0.394342438145923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13147.883 -13147.883 -13287.951 -13287.951 270.97025 270.97025 67784.436 67784.436 542.72848 542.72848 12000 -13150.038 -13150.038 -13289.447 -13289.447 269.69641 269.69641 67847.013 67847.013 -187.92196 -187.92196 Loop time of 72.5427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.191 ns/day, 20.151 hours/ns, 13.785 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.218 | 72.218 | 72.218 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057636 | 0.057636 | 0.057636 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24766 | 0.24766 | 0.24766 | 0.0 | 0.34 Other | | 0.01909 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321026.0 ave 321026 max 321026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321026 Ave neighs/atom = 80.256500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.553966075098, Press = -3.44285382852904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13150.038 -13150.038 -13289.447 -13289.447 269.69641 269.69641 67847.013 67847.013 -187.92196 -187.92196 13000 -13148.703 -13148.703 -13288.363 -13288.363 270.18126 270.18126 67962.07 67962.07 -1181.85 -1181.85 Loop time of 70.3196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.533 hours/ns, 14.221 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.91 | 69.91 | 69.91 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059705 | 0.059705 | 0.059705 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.31128 | 0.31128 | 0.31128 | 0.0 | 0.44 Other | | 0.03887 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320944.0 ave 320944 max 320944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320944 Ave neighs/atom = 80.236000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.605224830299, Press = 2.91828928796851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13148.703 -13148.703 -13288.363 -13288.363 270.18126 270.18126 67962.07 67962.07 -1181.85 -1181.85 14000 -13152.673 -13152.673 -13294.12 -13294.12 273.63948 273.63948 67743.548 67743.548 534.42823 534.42823 Loop time of 71.5633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.207 ns/day, 19.879 hours/ns, 13.974 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.241 | 71.241 | 71.241 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037304 | 0.037304 | 0.037304 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.26647 | 0.26647 | 0.26647 | 0.0 | 0.37 Other | | 0.01878 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320416.0 ave 320416 max 320416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320416 Ave neighs/atom = 80.104000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.663425479716, Press = 4.93071596292197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13152.673 -13152.673 -13294.12 -13294.12 273.63948 273.63948 67743.548 67743.548 534.42823 534.42823 15000 -13146.573 -13146.573 -13293.022 -13293.022 283.31614 283.31614 67772.908 67772.908 411.32682 411.32682 Loop time of 74.4416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.161 ns/day, 20.678 hours/ns, 13.433 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.067 | 74.067 | 74.067 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05748 | 0.05748 | 0.05748 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.29715 | 0.29715 | 0.29715 | 0.0 | 0.40 Other | | 0.02005 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320976.0 ave 320976 max 320976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320976 Ave neighs/atom = 80.244000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.606028489062, Press = -1.22119095116607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13146.573 -13146.573 -13293.022 -13293.022 283.31614 283.31614 67772.908 67772.908 411.32682 411.32682 16000 -13148.718 -13148.718 -13287.518 -13287.518 268.51828 268.51828 67848.216 67848.216 10.197661 10.197661 Loop time of 70.3308 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.536 hours/ns, 14.219 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.887 | 69.887 | 69.887 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077129 | 0.077129 | 0.077129 | 0.0 | 0.11 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.30735 | 0.30735 | 0.30735 | 0.0 | 0.44 Other | | 0.05906 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321048.0 ave 321048 max 321048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321048 Ave neighs/atom = 80.262000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.697887086019, Press = -1.60122334265559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13148.718 -13148.718 -13287.518 -13287.518 268.51828 268.51828 67848.216 67848.216 10.197661 10.197661 17000 -13146.163 -13146.163 -13286.988 -13286.988 272.43604 272.43604 67891.456 67891.456 -370.92179 -370.92179 Loop time of 70.2976 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.527 hours/ns, 14.225 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.933 | 69.933 | 69.933 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037394 | 0.037394 | 0.037394 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.30806 | 0.30806 | 0.30806 | 0.0 | 0.44 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320706.0 ave 320706 max 320706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320706 Ave neighs/atom = 80.176500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.829614921495, Press = 1.61972192720394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13146.163 -13146.163 -13286.988 -13286.988 272.43604 272.43604 67891.456 67891.456 -370.92179 -370.92179 18000 -13148.171 -13148.171 -13291.436 -13291.436 277.15514 277.15514 67812.017 67812.017 91.397916 91.397916 Loop time of 71.5218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.867 hours/ns, 13.982 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.194 | 71.194 | 71.194 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058102 | 0.058102 | 0.058102 | 0.0 | 0.08 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.25025 | 0.25025 | 0.25025 | 0.0 | 0.35 Other | | 0.01947 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320612.0 ave 320612 max 320612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320612 Ave neighs/atom = 80.153000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.996178756444, Press = 1.97885050643427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13148.171 -13148.171 -13291.436 -13291.436 277.15514 277.15514 67812.017 67812.017 91.397916 91.397916 19000 -13144.42 -13144.42 -13289.114 -13289.114 279.92053 279.92053 67708.568 67708.568 1337.2458 1337.2458 Loop time of 67.9513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.271 ns/day, 18.875 hours/ns, 14.716 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.669 | 67.669 | 67.669 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057496 | 0.057496 | 0.057496 | 0.0 | 0.08 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.20637 | 0.20637 | 0.20637 | 0.0 | 0.30 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320672.0 ave 320672 max 320672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320672 Ave neighs/atom = 80.168000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.051995443051, Press = -0.295105621802487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13144.42 -13144.42 -13289.114 -13289.114 279.92053 279.92053 67708.568 67708.568 1337.2458 1337.2458 20000 -13153.385 -13153.385 -13292.435 -13292.435 269.00123 269.00123 67841.5 67841.5 -396.61247 -396.61247 Loop time of 69.7886 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.386 hours/ns, 14.329 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.539 | 69.539 | 69.539 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037429 | 0.037429 | 0.037429 | 0.0 | 0.05 Output | 4.11e-05 | 4.11e-05 | 4.11e-05 | 0.0 | 0.00 Modify | 0.19277 | 0.19277 | 0.19277 | 0.0 | 0.28 Other | | 0.01894 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321210.0 ave 321210 max 321210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321210 Ave neighs/atom = 80.302500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.053471752082, Press = -2.84930373701567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13153.385 -13153.385 -13292.435 -13292.435 269.00123 269.00123 67841.5 67841.5 -396.61247 -396.61247 21000 -13148.171 -13148.171 -13290.072 -13290.072 274.5168 274.5168 67901.712 67901.712 -738.60972 -738.60972 Loop time of 71.5028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.208 ns/day, 19.862 hours/ns, 13.985 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.162 | 71.162 | 71.162 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037695 | 0.037695 | 0.037695 | 0.0 | 0.05 Output | 6.92e-05 | 6.92e-05 | 6.92e-05 | 0.0 | 0.00 Modify | 0.28406 | 0.28406 | 0.28406 | 0.0 | 0.40 Other | | 0.01885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320732.0 ave 320732 max 320732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320732 Ave neighs/atom = 80.183000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.939415317268, Press = 0.346384478130684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13148.171 -13148.171 -13290.072 -13290.072 274.5168 274.5168 67901.712 67901.712 -738.60972 -738.60972 22000 -13147.265 -13147.265 -13285.892 -13285.892 268.18331 268.18331 67823.639 67823.639 337.05348 337.05348 Loop time of 70.0704 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.464 hours/ns, 14.271 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.657 | 69.657 | 69.657 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057512 | 0.057512 | 0.057512 | 0.0 | 0.08 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.29742 | 0.29742 | 0.29742 | 0.0 | 0.42 Other | | 0.05887 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320336.0 ave 320336 max 320336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320336 Ave neighs/atom = 80.084000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.940611139224, Press = 1.83599566727137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13147.265 -13147.265 -13285.892 -13285.892 268.18331 268.18331 67823.639 67823.639 337.05348 337.05348 23000 -13151.051 -13151.051 -13291.491 -13291.491 271.69129 271.69129 67744.628 67744.628 736.49569 736.49569 Loop time of 77.1731 on 1 procs for 1000 steps with 4000 atoms Performance: 1.120 ns/day, 21.437 hours/ns, 12.958 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.806 | 76.806 | 76.806 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058158 | 0.058158 | 0.058158 | 0.0 | 0.08 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.29001 | 0.29001 | 0.29001 | 0.0 | 0.38 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320856.0 ave 320856 max 320856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320856 Ave neighs/atom = 80.214000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.825747019119, Press = -0.0368263831741681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13151.051 -13151.051 -13291.491 -13291.491 271.69129 271.69129 67744.628 67744.628 736.49569 736.49569 24000 -13147.15 -13147.15 -13287.914 -13287.914 272.31751 272.31751 67838.54 67838.54 110.73296 110.73296 Loop time of 61.0009 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.945 hours/ns, 16.393 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.757 | 60.757 | 60.757 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037407 | 0.037407 | 0.037407 | 0.0 | 0.06 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.18799 | 0.18799 | 0.18799 | 0.0 | 0.31 Other | | 0.01879 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 321008.0 ave 321008 max 321008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 321008 Ave neighs/atom = 80.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.88804051751, Press = -0.0702281175768519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13147.15 -13147.15 -13287.914 -13287.914 272.31751 272.31751 67838.54 67838.54 110.73296 110.73296 25000 -13150.887 -13150.887 -13289.189 -13289.189 267.55589 267.55589 67809.01 67809.01 240.27172 240.27172 Loop time of 58.0784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.488 ns/day, 16.133 hours/ns, 17.218 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.763 | 57.763 | 57.763 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058314 | 0.058314 | 0.058314 | 0.0 | 0.10 Output | 3.91e-05 | 3.91e-05 | 3.91e-05 | 0.0 | 0.00 Modify | 0.23856 | 0.23856 | 0.23856 | 0.0 | 0.41 Other | | 0.01889 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320684.0 ave 320684 max 320684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320684 Ave neighs/atom = 80.171000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.941877631716, Press = 0.632440299931391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13150.887 -13150.887 -13289.189 -13289.189 267.55589 267.55589 67809.01 67809.01 240.27172 240.27172 26000 -13148.092 -13148.092 -13290.523 -13290.523 275.54182 275.54182 67775.741 67775.741 468.88557 468.88557 Loop time of 61.0481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.415 ns/day, 16.958 hours/ns, 16.381 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.766 | 60.766 | 60.766 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058446 | 0.058446 | 0.058446 | 0.0 | 0.10 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.20434 | 0.20434 | 0.20434 | 0.0 | 0.33 Other | | 0.01885 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 320788.0 ave 320788 max 320788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 320788 Ave neighs/atom = 80.197000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 67834.2315388052 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0