# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.050199627876282*${_u_distance} variable latticeconst_converted equal 4.050199627876282*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05019962787628 Lattice spacing in x,y,z = 4.0502 4.0502 4.0502 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.502 40.502 40.502) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000486135 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Al__MO_060567868558_000 pair_coeff * * Al 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 66439.9486729232 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66439.9486729232/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66439.9486729232/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66439.9486729232/(1*1*${_u_distance}) variable V0_metal equal 66439.9486729232/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66439.9486729232*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66439.9486729232 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.40393 ghost atom cutoff = 8.40393 binsize = 4.20196, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.40393 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14158.138 -14158.138 -14320.009 -14320.009 313.15 313.15 66439.949 66439.949 2602.2625 2602.2625 1000 -13953.774 -13953.774 -14117.158 -14117.158 316.07682 316.07682 70052.557 70052.557 587.33161 587.33161 Loop time of 25.2272 on 1 procs for 1000 steps with 4000 atoms Performance: 3.425 ns/day, 7.008 hours/ns, 39.640 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.52 | 24.52 | 24.52 | 0.0 | 97.19 Neigh | 0.07518 | 0.07518 | 0.07518 | 0.0 | 0.30 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 0.53 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.43711 | 0.43711 | 0.43711 | 0.0 | 1.73 Other | | 0.06115 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7872 ave 7872 max 7872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561340 ave 561340 max 561340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561340 Ave neighs/atom = 140.335 Neighbor list builds = 3 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13953.774 -13953.774 -14117.158 -14117.158 316.07682 316.07682 70052.557 70052.557 587.33161 587.33161 2000 -13969.04 -13969.04 -14131.072 -14131.072 313.4621 313.4621 69971.828 69971.828 -1015.623 -1015.623 Loop time of 27.1727 on 1 procs for 1000 steps with 4000 atoms Performance: 3.180 ns/day, 7.548 hours/ns, 36.802 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.326 | 26.326 | 26.326 | 0.0 | 96.88 Neigh | 0.34012 | 0.34012 | 0.34012 | 0.0 | 1.25 Comm | 0.073074 | 0.073074 | 0.073074 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39283 | 0.39283 | 0.39283 | 0.0 | 1.45 Other | | 0.04045 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562306 ave 562306 max 562306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562306 Ave neighs/atom = 140.577 Neighbor list builds = 10 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13969.04 -13969.04 -14131.072 -14131.072 313.4621 313.4621 69971.828 69971.828 -1015.623 -1015.623 3000 -13965.748 -13965.748 -14128.814 -14128.814 315.46314 315.46314 69912.651 69912.651 -31.214535 -31.214535 Loop time of 25.5731 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.104 hours/ns, 39.104 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.686 | 24.686 | 24.686 | 0.0 | 96.53 Neigh | 0.3972 | 0.3972 | 0.3972 | 0.0 | 1.55 Comm | 0.11321 | 0.11321 | 0.11321 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33643 | 0.33643 | 0.33643 | 0.0 | 1.32 Other | | 0.04017 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7842 ave 7842 max 7842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562326 ave 562326 max 562326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562326 Ave neighs/atom = 140.582 Neighbor list builds = 9 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13965.748 -13965.748 -14128.814 -14128.814 315.46314 315.46314 69912.651 69912.651 -31.214535 -31.214535 4000 -13966.73 -13966.73 -14127.825 -14127.825 311.64838 311.64838 69809.045 69809.045 1010.7174 1010.7174 Loop time of 24.6617 on 1 procs for 1000 steps with 4000 atoms Performance: 3.503 ns/day, 6.850 hours/ns, 40.549 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.848 | 23.848 | 23.848 | 0.0 | 96.70 Neigh | 0.31149 | 0.31149 | 0.31149 | 0.0 | 1.26 Comm | 0.11398 | 0.11398 | 0.11398 | 0.0 | 0.46 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.28797 | 0.28797 | 0.28797 | 0.0 | 1.17 Other | | 0.1004 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561976 ave 561976 max 561976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561976 Ave neighs/atom = 140.494 Neighbor list builds = 8 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13966.73 -13966.73 -14127.825 -14127.825 311.64838 311.64838 69809.045 69809.045 1010.7174 1010.7174 5000 -13969.376 -13969.376 -14130.046 -14130.046 310.82776 310.82776 69902.457 69902.457 88.537754 88.537754 Loop time of 30.4981 on 1 procs for 1000 steps with 4000 atoms Performance: 2.833 ns/day, 8.472 hours/ns, 32.789 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.286 | 29.286 | 29.286 | 0.0 | 96.03 Neigh | 0.44331 | 0.44331 | 0.44331 | 0.0 | 1.45 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.37 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.58447 | 0.58447 | 0.58447 | 0.0 | 1.92 Other | | 0.07054 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7897 ave 7897 max 7897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562206 ave 562206 max 562206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562206 Ave neighs/atom = 140.552 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.06626129903, Press = 465.272825879916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13969.376 -13969.376 -14130.046 -14130.046 310.82776 310.82776 69902.457 69902.457 88.537754 88.537754 6000 -13962.306 -13962.306 -14125.511 -14125.511 315.72986 315.72986 70033.109 70033.109 -722.92985 -722.92985 Loop time of 32.3346 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.982 hours/ns, 30.927 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.326 | 31.326 | 31.326 | 0.0 | 96.88 Neigh | 0.34114 | 0.34114 | 0.34114 | 0.0 | 1.06 Comm | 0.21392 | 0.21392 | 0.21392 | 0.0 | 0.66 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41347 | 0.41347 | 0.41347 | 0.0 | 1.28 Other | | 0.04042 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562264 ave 562264 max 562264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562264 Ave neighs/atom = 140.566 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.018321947741, Press = 9.28505619311832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13962.306 -13962.306 -14125.511 -14125.511 315.72986 315.72986 70033.109 70033.109 -722.92985 -722.92985 7000 -13967.868 -13967.868 -14128.531 -14128.531 310.81245 310.81245 69938.979 69938.979 52.458856 52.458856 Loop time of 33.0254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.616 ns/day, 9.174 hours/ns, 30.280 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.067 | 32.067 | 32.067 | 0.0 | 97.10 Neigh | 0.41043 | 0.41043 | 0.41043 | 0.0 | 1.24 Comm | 0.11296 | 0.11296 | 0.11296 | 0.0 | 0.34 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41431 | 0.41431 | 0.41431 | 0.0 | 1.25 Other | | 0.02053 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7816 ave 7816 max 7816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562274 ave 562274 max 562274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562274 Ave neighs/atom = 140.569 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.303156700691, Press = 17.1996749938195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13967.868 -13967.868 -14128.531 -14128.531 310.81245 310.81245 69938.979 69938.979 52.458856 52.458856 8000 -13967.76 -13967.76 -14127.358 -14127.358 308.75228 308.75228 69934.95 69934.95 211.85233 211.85233 Loop time of 32.5351 on 1 procs for 1000 steps with 4000 atoms Performance: 2.656 ns/day, 9.038 hours/ns, 30.736 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.439 | 31.439 | 31.439 | 0.0 | 96.63 Neigh | 0.4045 | 0.4045 | 0.4045 | 0.0 | 1.24 Comm | 0.11421 | 0.11421 | 0.11421 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49435 | 0.49435 | 0.49435 | 0.0 | 1.52 Other | | 0.08315 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7828 ave 7828 max 7828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562006 ave 562006 max 562006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562006 Ave neighs/atom = 140.501 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.120971454885, Press = 5.03410699542956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13967.76 -13967.76 -14127.358 -14127.358 308.75228 308.75228 69934.95 69934.95 211.85233 211.85233 9000 -13963.997 -13963.997 -14126.091 -14126.091 313.58297 313.58297 70064.795 70064.795 -915.53954 -915.53954 Loop time of 31.8519 on 1 procs for 1000 steps with 4000 atoms Performance: 2.713 ns/day, 8.848 hours/ns, 31.395 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.776 | 30.776 | 30.776 | 0.0 | 96.62 Neigh | 0.41067 | 0.41067 | 0.41067 | 0.0 | 1.29 Comm | 0.21695 | 0.21695 | 0.21695 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40756 | 0.40756 | 0.40756 | 0.0 | 1.28 Other | | 0.0407 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7794 ave 7794 max 7794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561184 ave 561184 max 561184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561184 Ave neighs/atom = 140.296 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.220229815965, Press = -4.57909058918378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13963.997 -13963.997 -14126.091 -14126.091 313.58297 313.58297 70064.795 70064.795 -915.53954 -915.53954 10000 -13968.305 -13968.305 -14130.246 -14130.246 313.28636 313.28636 69881.731 69881.731 -34.522293 -34.522293 Loop time of 30.5601 on 1 procs for 1000 steps with 4000 atoms Performance: 2.827 ns/day, 8.489 hours/ns, 32.722 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.526 | 29.526 | 29.526 | 0.0 | 96.61 Neigh | 0.44497 | 0.44497 | 0.44497 | 0.0 | 1.46 Comm | 0.2346 | 0.2346 | 0.2346 | 0.0 | 0.77 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.31412 | 0.31412 | 0.31412 | 0.0 | 1.03 Other | | 0.04072 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7822 ave 7822 max 7822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562172 ave 562172 max 562172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562172 Ave neighs/atom = 140.543 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247764569696, Press = 8.74698868881059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13968.305 -13968.305 -14130.246 -14130.246 313.28636 313.28636 69881.731 69881.731 -34.522293 -34.522293 11000 -13963.736 -13963.736 -14123.4 -14123.4 308.8808 308.8808 69992.273 69992.273 -74.40079 -74.40079 Loop time of 35.4348 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.843 hours/ns, 28.221 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.193 | 34.193 | 34.193 | 0.0 | 96.50 Neigh | 0.4444 | 0.4444 | 0.4444 | 0.0 | 1.25 Comm | 0.17431 | 0.17431 | 0.17431 | 0.0 | 0.49 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.50677 | 0.50677 | 0.50677 | 0.0 | 1.43 Other | | 0.1159 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7798 ave 7798 max 7798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561376 ave 561376 max 561376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561376 Ave neighs/atom = 140.344 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.913565958961, Press = -3.04677985660411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13963.736 -13963.736 -14123.4 -14123.4 308.8808 308.8808 69992.273 69992.273 -74.40079 -74.40079 12000 -13966.081 -13966.081 -14129.481 -14129.481 316.1087 316.1087 69838.531 69838.531 609.94232 609.94232 Loop time of 35.5541 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.876 hours/ns, 28.126 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.373 | 34.373 | 34.373 | 0.0 | 96.68 Neigh | 0.40333 | 0.40333 | 0.40333 | 0.0 | 1.13 Comm | 0.07421 | 0.07421 | 0.07421 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59283 | 0.59283 | 0.59283 | 0.0 | 1.67 Other | | 0.1109 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7785 ave 7785 max 7785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561886 ave 561886 max 561886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561886 Ave neighs/atom = 140.471 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.028104846677, Press = 1.01634442983015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13966.081 -13966.081 -14129.481 -14129.481 316.1087 316.1087 69838.531 69838.531 609.94232 609.94232 13000 -13967.24 -13967.24 -14130.351 -14130.351 315.54885 315.54885 69843.378 69843.378 66.860511 66.860511 Loop time of 36.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 2.364 ns/day, 10.151 hours/ns, 27.364 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.218 | 35.218 | 35.218 | 0.0 | 96.37 Neigh | 0.40496 | 0.40496 | 0.40496 | 0.0 | 1.11 Comm | 0.13545 | 0.13545 | 0.13545 | 0.0 | 0.37 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.67528 | 0.67528 | 0.67528 | 0.0 | 1.85 Other | | 0.1112 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7865 ave 7865 max 7865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562290 ave 562290 max 562290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562290 Ave neighs/atom = 140.572 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.025986424416, Press = 3.83204848838966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13967.24 -13967.24 -14130.351 -14130.351 315.54885 315.54885 69843.378 69843.378 66.860511 66.860511 14000 -13964.604 -13964.604 -14126.007 -14126.007 312.24618 312.24618 69862.502 69862.502 842.71664 842.71664 Loop time of 35.3284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.446 ns/day, 9.813 hours/ns, 28.306 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.068 | 34.068 | 34.068 | 0.0 | 96.43 Neigh | 0.43079 | 0.43079 | 0.43079 | 0.0 | 1.22 Comm | 0.094439 | 0.094439 | 0.094439 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59421 | 0.59421 | 0.59421 | 0.0 | 1.68 Other | | 0.1409 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7852 ave 7852 max 7852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562228 ave 562228 max 562228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562228 Ave neighs/atom = 140.557 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.165146845953, Press = 6.17060322184252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13964.604 -13964.604 -14126.007 -14126.007 312.24618 312.24618 69862.502 69862.502 842.71664 842.71664 15000 -13965.033 -13965.033 -14126.555 -14126.555 312.47548 312.47548 70009.139 70009.139 -699.96987 -699.96987 Loop time of 34.5752 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.604 hours/ns, 28.922 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.339 | 33.339 | 33.339 | 0.0 | 96.42 Neigh | 0.56655 | 0.56655 | 0.56655 | 0.0 | 1.64 Comm | 0.074306 | 0.074306 | 0.074306 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.53476 | 0.53476 | 0.53476 | 0.0 | 1.55 Other | | 0.06081 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561632 ave 561632 max 561632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561632 Ave neighs/atom = 140.408 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.358743496736, Press = 0.952683277773524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13965.033 -13965.033 -14126.555 -14126.555 312.47548 312.47548 70009.139 70009.139 -699.96987 -699.96987 16000 -13967.999 -13967.999 -14128.595 -14128.595 310.68382 310.68382 69977.886 69977.886 -560.52797 -560.52797 Loop time of 33.4009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.587 ns/day, 9.278 hours/ns, 29.939 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.282 | 32.282 | 32.282 | 0.0 | 96.65 Neigh | 0.46782 | 0.46782 | 0.46782 | 0.0 | 1.40 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43562 | 0.43562 | 0.43562 | 0.0 | 1.30 Other | | 0.06084 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7776 ave 7776 max 7776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561600 ave 561600 max 561600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561600 Ave neighs/atom = 140.4 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.508297070201, Press = -0.891178900003155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13967.999 -13967.999 -14128.595 -14128.595 310.68382 310.68382 69977.886 69977.886 -560.52797 -560.52797 17000 -13962.126 -13962.126 -14124.025 -14124.025 313.20592 313.20592 69960.586 69960.586 143.06805 143.06805 Loop time of 32.2693 on 1 procs for 1000 steps with 4000 atoms Performance: 2.677 ns/day, 8.964 hours/ns, 30.989 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.243 | 31.243 | 31.243 | 0.0 | 96.82 Neigh | 0.47588 | 0.47588 | 0.47588 | 0.0 | 1.47 Comm | 0.17455 | 0.17455 | 0.17455 | 0.0 | 0.54 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33505 | 0.33505 | 0.33505 | 0.0 | 1.04 Other | | 0.04066 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7838 ave 7838 max 7838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561888 ave 561888 max 561888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561888 Ave neighs/atom = 140.472 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.529709164672, Press = 1.54605376284664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13962.126 -13962.126 -14124.025 -14124.025 313.20592 313.20592 69960.586 69960.586 143.06805 143.06805 18000 -13964.777 -13964.777 -14125.749 -14125.749 311.41085 311.41085 69925.346 69925.346 204.81272 204.81272 Loop time of 31.9041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.862 hours/ns, 31.344 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.925 | 30.925 | 30.925 | 0.0 | 96.93 Neigh | 0.38062 | 0.38062 | 0.38062 | 0.0 | 1.19 Comm | 0.13428 | 0.13428 | 0.13428 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42398 | 0.42398 | 0.42398 | 0.0 | 1.33 Other | | 0.04063 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562222 ave 562222 max 562222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562222 Ave neighs/atom = 140.555 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.588680594474, Press = 2.62458039445499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13964.777 -13964.777 -14125.749 -14125.749 311.41085 311.41085 69925.346 69925.346 204.81272 204.81272 19000 -13971.37 -13971.37 -14131.94 -14131.94 310.63302 310.63302 69794.282 69794.282 548.34943 548.34943 Loop time of 30.7405 on 1 procs for 1000 steps with 4000 atoms Performance: 2.811 ns/day, 8.539 hours/ns, 32.530 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.669 | 29.669 | 29.669 | 0.0 | 96.51 Neigh | 0.40814 | 0.40814 | 0.40814 | 0.0 | 1.33 Comm | 0.1148 | 0.1148 | 0.1148 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50773 | 0.50773 | 0.50773 | 0.0 | 1.65 Other | | 0.04105 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7857 ave 7857 max 7857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561724 ave 561724 max 561724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561724 Ave neighs/atom = 140.431 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.489704677846, Press = -0.68427542508419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13971.37 -13971.37 -14131.94 -14131.94 310.63302 310.63302 69794.282 69794.282 548.34943 548.34943 20000 -13967.613 -13967.613 -14127.17 -14127.17 308.67381 308.67381 69865.964 69865.964 617.87865 617.87865 Loop time of 29.5973 on 1 procs for 1000 steps with 4000 atoms Performance: 2.919 ns/day, 8.221 hours/ns, 33.787 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.67 | 28.67 | 28.67 | 0.0 | 96.87 Neigh | 0.30839 | 0.30839 | 0.30839 | 0.0 | 1.04 Comm | 0.15409 | 0.15409 | 0.15409 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40423 | 0.40423 | 0.40423 | 0.0 | 1.37 Other | | 0.06093 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7835 ave 7835 max 7835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561516 ave 561516 max 561516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561516 Ave neighs/atom = 140.379 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.404359085499, Press = 1.95906193807869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13967.613 -13967.613 -14127.17 -14127.17 308.67381 308.67381 69865.964 69865.964 617.87865 617.87865 21000 -13962.563 -13962.563 -14125.258 -14125.258 314.74599 314.74599 70026.841 70026.841 -565.26102 -565.26102 Loop time of 29.1715 on 1 procs for 1000 steps with 4000 atoms Performance: 2.962 ns/day, 8.103 hours/ns, 34.280 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.195 | 28.195 | 28.195 | 0.0 | 96.65 Neigh | 0.4076 | 0.4076 | 0.4076 | 0.0 | 1.40 Comm | 0.094334 | 0.094334 | 0.094334 | 0.0 | 0.32 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4341 | 0.4341 | 0.4341 | 0.0 | 1.49 Other | | 0.04064 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7829 ave 7829 max 7829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561590 ave 561590 max 561590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561590 Ave neighs/atom = 140.398 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.400252541038, Press = 2.78982521011154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13962.563 -13962.563 -14125.258 -14125.258 314.74599 314.74599 70026.841 70026.841 -565.26102 -565.26102 22000 -13968.77 -13968.77 -14130.583 -14130.583 313.03809 313.03809 69873.176 69873.176 270.14255 270.14255 Loop time of 29.9117 on 1 procs for 1000 steps with 4000 atoms Performance: 2.888 ns/day, 8.309 hours/ns, 33.432 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.904 | 28.904 | 28.904 | 0.0 | 96.63 Neigh | 0.38041 | 0.38041 | 0.38041 | 0.0 | 1.27 Comm | 0.21466 | 0.21466 | 0.21466 | 0.0 | 0.72 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37157 | 0.37157 | 0.37157 | 0.0 | 1.24 Other | | 0.04073 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561922 ave 561922 max 561922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561922 Ave neighs/atom = 140.481 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.389854971803, Press = -0.831737498330083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13968.77 -13968.77 -14130.583 -14130.583 313.03809 313.03809 69873.176 69873.176 270.14255 270.14255 23000 -13961.708 -13961.708 -14124.752 -14124.752 315.41848 315.41848 69955.909 69955.909 340.98424 340.98424 Loop time of 30.0183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.878 ns/day, 8.338 hours/ns, 33.313 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.105 | 29.105 | 29.105 | 0.0 | 96.96 Neigh | 0.34324 | 0.34324 | 0.34324 | 0.0 | 1.14 Comm | 0.093992 | 0.093992 | 0.093992 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45515 | 0.45515 | 0.45515 | 0.0 | 1.52 Other | | 0.02069 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7829 ave 7829 max 7829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561870 ave 561870 max 561870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561870 Ave neighs/atom = 140.468 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.459860905918, Press = 0.867412755775833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13961.708 -13961.708 -14124.752 -14124.752 315.41848 315.41848 69955.909 69955.909 340.98424 340.98424 24000 -13969.561 -13969.561 -14125.776 -14125.776 302.20988 302.20988 69991.496 69991.496 -388.60446 -388.60446 Loop time of 29.6394 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.233 hours/ns, 33.739 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.584 | 28.584 | 28.584 | 0.0 | 96.44 Neigh | 0.3319 | 0.3319 | 0.3319 | 0.0 | 1.12 Comm | 0.15584 | 0.15584 | 0.15584 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52596 | 0.52596 | 0.52596 | 0.0 | 1.77 Other | | 0.04115 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7771 ave 7771 max 7771 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562030 ave 562030 max 562030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562030 Ave neighs/atom = 140.507 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.505786898623, Press = 1.21234024213293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13969.561 -13969.561 -14125.776 -14125.776 302.20988 302.20988 69991.496 69991.496 -388.60446 -388.60446 25000 -13968.505 -13968.505 -14130.031 -14130.031 312.48381 312.48381 70010.171 70010.171 -969.09909 -969.09909 Loop time of 28.3656 on 1 procs for 1000 steps with 4000 atoms Performance: 3.046 ns/day, 7.879 hours/ns, 35.254 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.334 | 27.334 | 27.334 | 0.0 | 96.36 Neigh | 0.41028 | 0.41028 | 0.41028 | 0.0 | 1.45 Comm | 0.11471 | 0.11471 | 0.11471 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46534 | 0.46534 | 0.46534 | 0.0 | 1.64 Other | | 0.04131 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7841 ave 7841 max 7841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561710 ave 561710 max 561710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561710 Ave neighs/atom = 140.428 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.461448459045, Press = 1.84123842697663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13968.505 -13968.505 -14130.031 -14130.031 312.48381 312.48381 70010.171 70010.171 -969.09909 -969.09909 26000 -13964.152 -13964.152 -14126.216 -14126.216 313.52269 313.52269 70055.477 70055.477 -1007.6811 -1007.6811 Loop time of 25.6223 on 1 procs for 1000 steps with 4000 atoms Performance: 3.372 ns/day, 7.117 hours/ns, 39.028 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.754 | 24.754 | 24.754 | 0.0 | 96.61 Neigh | 0.35757 | 0.35757 | 0.35757 | 0.0 | 1.40 Comm | 0.11539 | 0.11539 | 0.11539 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33477 | 0.33477 | 0.33477 | 0.0 | 1.31 Other | | 0.06095 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7820 ave 7820 max 7820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561380 ave 561380 max 561380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561380 Ave neighs/atom = 140.345 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.490583328582, Press = 0.255609707507427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13964.152 -13964.152 -14126.216 -14126.216 313.52269 313.52269 70055.477 70055.477 -1007.6811 -1007.6811 27000 -13969.202 -13969.202 -14129.415 -14129.415 309.94314 309.94314 69877.691 69877.691 330.21246 330.21246 Loop time of 25.6521 on 1 procs for 1000 steps with 4000 atoms Performance: 3.368 ns/day, 7.126 hours/ns, 38.983 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.794 | 24.794 | 24.794 | 0.0 | 96.66 Neigh | 0.36672 | 0.36672 | 0.36672 | 0.0 | 1.43 Comm | 0.1066 | 0.1066 | 0.1066 | 0.0 | 0.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.3435 | 0.3435 | 0.3435 | 0.0 | 1.34 Other | | 0.04105 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7843 ave 7843 max 7843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561900 ave 561900 max 561900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561900 Ave neighs/atom = 140.475 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.430950000625, Press = 0.0369470787717362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13969.202 -13969.202 -14129.415 -14129.415 309.94314 309.94314 69877.691 69877.691 330.21246 330.21246 28000 -13964.767 -13964.767 -14126.34 -14126.34 312.57463 312.57463 69954.228 69954.228 -32.48997 -32.48997 Loop time of 26.0659 on 1 procs for 1000 steps with 4000 atoms Performance: 3.315 ns/day, 7.241 hours/ns, 38.364 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.291 | 25.291 | 25.291 | 0.0 | 97.03 Neigh | 0.36367 | 0.36367 | 0.36367 | 0.0 | 1.40 Comm | 0.11429 | 0.11429 | 0.11429 | 0.0 | 0.44 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27588 | 0.27588 | 0.27588 | 0.0 | 1.06 Other | | 0.02105 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7811 ave 7811 max 7811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562110 ave 562110 max 562110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562110 Ave neighs/atom = 140.528 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.483235575005, Press = 1.72580580051052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13964.767 -13964.767 -14126.34 -14126.34 312.57463 312.57463 69954.228 69954.228 -32.48997 -32.48997 29000 -13965.32 -13965.32 -14128.437 -14128.437 315.56238 315.56238 69877.743 69877.743 313.27451 313.27451 Loop time of 25.5541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.381 ns/day, 7.098 hours/ns, 39.133 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.849 | 24.849 | 24.849 | 0.0 | 97.24 Neigh | 0.29495 | 0.29495 | 0.29495 | 0.0 | 1.15 Comm | 0.073942 | 0.073942 | 0.073942 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31477 | 0.31477 | 0.31477 | 0.0 | 1.23 Other | | 0.0211 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7816 ave 7816 max 7816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561668 ave 561668 max 561668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561668 Ave neighs/atom = 140.417 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.438719779282, Press = -0.797766237265957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13965.32 -13965.32 -14128.437 -14128.437 315.56238 315.56238 69877.743 69877.743 313.27451 313.27451 30000 -13968.186 -13968.186 -14130.782 -14130.782 314.55416 314.55416 69782.131 69782.131 1134.7229 1134.7229 Loop time of 23.721 on 1 procs for 1000 steps with 4000 atoms Performance: 3.642 ns/day, 6.589 hours/ns, 42.157 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.879 | 22.879 | 22.879 | 0.0 | 96.45 Neigh | 0.35244 | 0.35244 | 0.35244 | 0.0 | 1.49 Comm | 0.074231 | 0.074231 | 0.074231 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39484 | 0.39484 | 0.39484 | 0.0 | 1.66 Other | | 0.02087 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7802 ave 7802 max 7802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562462 ave 562462 max 562462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562462 Ave neighs/atom = 140.615 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.424027184295, Press = 0.524133417550107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13968.186 -13968.186 -14130.782 -14130.782 314.55416 314.55416 69782.131 69782.131 1134.7229 1134.7229 31000 -13963.942 -13963.942 -14128.568 -14128.568 318.47866 318.47866 69848.867 69848.867 928.36879 928.36879 Loop time of 25.7745 on 1 procs for 1000 steps with 4000 atoms Performance: 3.352 ns/day, 7.160 hours/ns, 38.798 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.049 | 25.049 | 25.049 | 0.0 | 97.19 Neigh | 0.31728 | 0.31728 | 0.31728 | 0.0 | 1.23 Comm | 0.093678 | 0.093678 | 0.093678 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25388 | 0.25388 | 0.25388 | 0.0 | 0.99 Other | | 0.06045 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561762 ave 561762 max 561762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561762 Ave neighs/atom = 140.44 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.341271624189, Press = 0.670840009810165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13963.942 -13963.942 -14128.568 -14128.568 318.47866 318.47866 69848.867 69848.867 928.36879 928.36879 32000 -13966.427 -13966.427 -14127.176 -14127.176 310.97857 310.97857 69946.28 69946.28 -128.67087 -128.67087 Loop time of 29.4219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.937 ns/day, 8.173 hours/ns, 33.988 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.483 | 28.483 | 28.483 | 0.0 | 96.81 Neigh | 0.37372 | 0.37372 | 0.37372 | 0.0 | 1.27 Comm | 0.10284 | 0.10284 | 0.10284 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42209 | 0.42209 | 0.42209 | 0.0 | 1.43 Other | | 0.04023 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7768 ave 7768 max 7768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562496 ave 562496 max 562496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562496 Ave neighs/atom = 140.624 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.338524314399, Press = 1.77064713121253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13966.427 -13966.427 -14127.176 -14127.176 310.97857 310.97857 69946.28 69946.28 -128.67087 -128.67087 33000 -13962.674 -13962.674 -14123.349 -14123.349 310.8368 310.8368 70085.024 70085.024 -889.73478 -889.73478 Loop time of 32.812 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.114 hours/ns, 30.477 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.754 | 31.754 | 31.754 | 0.0 | 96.78 Neigh | 0.4596 | 0.4596 | 0.4596 | 0.0 | 1.40 Comm | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37361 | 0.37361 | 0.37361 | 0.0 | 1.14 Other | | 0.09068 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7790 ave 7790 max 7790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561998 ave 561998 max 561998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561998 Ave neighs/atom = 140.5 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.342174229049, Press = 1.69959275189333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13962.674 -13962.674 -14123.349 -14123.349 310.8368 310.8368 70085.024 70085.024 -889.73478 -889.73478 34000 -13967.349 -13967.349 -14129.744 -14129.744 314.16467 314.16467 69901.742 69901.742 -163.72789 -163.72789 Loop time of 32.8688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.629 ns/day, 9.130 hours/ns, 30.424 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.785 | 31.785 | 31.785 | 0.0 | 96.70 Neigh | 0.36538 | 0.36538 | 0.36538 | 0.0 | 1.11 Comm | 0.19394 | 0.19394 | 0.19394 | 0.0 | 0.59 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48373 | 0.48373 | 0.48373 | 0.0 | 1.47 Other | | 0.04076 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7818 ave 7818 max 7818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561874 ave 561874 max 561874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561874 Ave neighs/atom = 140.469 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.342397465655, Press = -0.493492008186285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13967.349 -13967.349 -14129.744 -14129.744 314.16467 314.16467 69901.742 69901.742 -163.72789 -163.72789 35000 -13959.945 -13959.945 -14125.242 -14125.242 319.77965 319.77965 69945.852 69945.852 313.27437 313.27437 Loop time of 33.1307 on 1 procs for 1000 steps with 4000 atoms Performance: 2.608 ns/day, 9.203 hours/ns, 30.183 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.963 | 31.963 | 31.963 | 0.0 | 96.48 Neigh | 0.4303 | 0.4303 | 0.4303 | 0.0 | 1.30 Comm | 0.13355 | 0.13355 | 0.13355 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54296 | 0.54296 | 0.54296 | 0.0 | 1.64 Other | | 0.06076 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7819 ave 7819 max 7819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562048 ave 562048 max 562048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562048 Ave neighs/atom = 140.512 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.397531255234, Press = 0.794582817654849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13959.945 -13959.945 -14125.242 -14125.242 319.77965 319.77965 69945.852 69945.852 313.27437 313.27437 36000 -13969 -13969 -14129.942 -14129.942 311.35327 311.35327 69932.784 69932.784 -351.51591 -351.51591 Loop time of 33.6474 on 1 procs for 1000 steps with 4000 atoms Performance: 2.568 ns/day, 9.347 hours/ns, 29.720 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.507 | 32.507 | 32.507 | 0.0 | 96.61 Neigh | 0.40964 | 0.40964 | 0.40964 | 0.0 | 1.22 Comm | 0.13419 | 0.13419 | 0.13419 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50575 | 0.50575 | 0.50575 | 0.0 | 1.50 Other | | 0.091 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7824 ave 7824 max 7824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562010 ave 562010 max 562010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562010 Ave neighs/atom = 140.502 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.425634353247, Press = 0.0220110467765574 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13969 -13969 -14129.942 -14129.942 311.35327 311.35327 69932.784 69932.784 -351.51591 -351.51591 37000 -13966.072 -13966.072 -14130.221 -14130.221 317.55697 317.55697 69869.436 69869.436 330.15004 330.15004 Loop time of 31.0858 on 1 procs for 1000 steps with 4000 atoms Performance: 2.779 ns/day, 8.635 hours/ns, 32.169 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.956 | 29.956 | 29.956 | 0.0 | 96.37 Neigh | 0.3375 | 0.3375 | 0.3375 | 0.0 | 1.09 Comm | 0.14521 | 0.14521 | 0.14521 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.55815 | 0.55815 | 0.55815 | 0.0 | 1.80 Other | | 0.08896 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7877 ave 7877 max 7877 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561776 ave 561776 max 561776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561776 Ave neighs/atom = 140.444 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.451375678399, Press = 0.799938512652308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13966.072 -13966.072 -14130.221 -14130.221 317.55697 317.55697 69869.436 69869.436 330.15004 330.15004 38000 -13967.171 -13967.171 -14129.033 -14129.033 313.13208 313.13208 69797.557 69797.557 914.88955 914.88955 Loop time of 31.1814 on 1 procs for 1000 steps with 4000 atoms Performance: 2.771 ns/day, 8.662 hours/ns, 32.070 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.891 | 29.891 | 29.891 | 0.0 | 95.86 Neigh | 0.48095 | 0.48095 | 0.48095 | 0.0 | 1.54 Comm | 0.17421 | 0.17421 | 0.17421 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.55428 | 0.55428 | 0.55428 | 0.0 | 1.78 Other | | 0.0808 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7820 ave 7820 max 7820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562518 ave 562518 max 562518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562518 Ave neighs/atom = 140.63 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.477647615562, Press = 0.903841548528028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13967.171 -13967.171 -14129.033 -14129.033 313.13208 313.13208 69797.557 69797.557 914.88955 914.88955 39000 -13969.305 -13969.305 -14127.828 -14127.828 306.67374 306.67374 69897.284 69897.284 221.08975 221.08975 Loop time of 32.2459 on 1 procs for 1000 steps with 4000 atoms Performance: 2.679 ns/day, 8.957 hours/ns, 31.012 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.21 | 31.21 | 31.21 | 0.0 | 96.79 Neigh | 0.41891 | 0.41891 | 0.41891 | 0.0 | 1.30 Comm | 0.13356 | 0.13356 | 0.13356 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40298 | 0.40298 | 0.40298 | 0.0 | 1.25 Other | | 0.08053 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7860 ave 7860 max 7860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561566 ave 561566 max 561566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561566 Ave neighs/atom = 140.392 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.441206945262, Press = -0.0224708201083174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13969.305 -13969.305 -14127.828 -14127.828 306.67374 306.67374 69897.284 69897.284 221.08975 221.08975 40000 -13965.703 -13965.703 -14127.577 -14127.577 313.15627 313.15627 69946.355 69946.355 -118.41431 -118.41431 Loop time of 31.3859 on 1 procs for 1000 steps with 4000 atoms Performance: 2.753 ns/day, 8.718 hours/ns, 31.861 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.382 | 30.382 | 30.382 | 0.0 | 96.80 Neigh | 0.30594 | 0.30594 | 0.30594 | 0.0 | 0.97 Comm | 0.18375 | 0.18375 | 0.18375 | 0.0 | 0.59 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39329 | 0.39329 | 0.39329 | 0.0 | 1.25 Other | | 0.121 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7808 ave 7808 max 7808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561626 ave 561626 max 561626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561626 Ave neighs/atom = 140.406 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.43417982129, Press = -0.378436766702899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13965.703 -13965.703 -14127.577 -14127.577 313.15627 313.15627 69946.355 69946.355 -118.41431 -118.41431 41000 -13967.578 -13967.578 -14128.715 -14128.715 311.73167 311.73167 69891.521 69891.521 330.17782 330.17782 Loop time of 32.7771 on 1 procs for 1000 steps with 4000 atoms Performance: 2.636 ns/day, 9.105 hours/ns, 30.509 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.784 | 31.784 | 31.784 | 0.0 | 96.97 Neigh | 0.46516 | 0.46516 | 0.46516 | 0.0 | 1.42 Comm | 0.15408 | 0.15408 | 0.15408 | 0.0 | 0.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33329 | 0.33329 | 0.33329 | 0.0 | 1.02 Other | | 0.04062 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7879 ave 7879 max 7879 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562208 ave 562208 max 562208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562208 Ave neighs/atom = 140.552 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.397614543722, Press = 0.916737265573186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13967.578 -13967.578 -14128.715 -14128.715 311.73167 311.73167 69891.521 69891.521 330.17782 330.17782 42000 -13962.775 -13962.775 -14125.635 -14125.635 315.06292 315.06292 70044.065 70044.065 -649.64031 -649.64031 Loop time of 32.009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.699 ns/day, 8.891 hours/ns, 31.241 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.967 | 30.967 | 30.967 | 0.0 | 96.75 Neigh | 0.39091 | 0.39091 | 0.39091 | 0.0 | 1.22 Comm | 0.13394 | 0.13394 | 0.13394 | 0.0 | 0.42 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.47593 | 0.47593 | 0.47593 | 0.0 | 1.49 Other | | 0.04099 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7883 ave 7883 max 7883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 562394 ave 562394 max 562394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 562394 Ave neighs/atom = 140.599 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.358877359574, Press = 0.77233999959623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13962.775 -13962.775 -14125.635 -14125.635 315.06292 315.06292 70044.065 70044.065 -649.64031 -649.64031 43000 -13973.897 -13973.897 -14129.336 -14129.336 300.70578 300.70578 69894.926 69894.926 -18.29261 -18.29261 Loop time of 31.2807 on 1 procs for 1000 steps with 4000 atoms Performance: 2.762 ns/day, 8.689 hours/ns, 31.969 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.271 | 30.271 | 30.271 | 0.0 | 96.77 Neigh | 0.35181 | 0.35181 | 0.35181 | 0.0 | 1.12 Comm | 0.093814 | 0.093814 | 0.093814 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.54356 | 0.54356 | 0.54356 | 0.0 | 1.74 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7810 ave 7810 max 7810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561896 ave 561896 max 561896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561896 Ave neighs/atom = 140.474 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.300384244602, Press = -0.595248501731671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13973.897 -13973.897 -14129.336 -14129.336 300.70578 300.70578 69894.926 69894.926 -18.29261 -18.29261 44000 -13965.552 -13965.552 -14126.243 -14126.243 310.86789 310.86789 69913.286 69913.286 191.40799 191.40799 Loop time of 31.7895 on 1 procs for 1000 steps with 4000 atoms Performance: 2.718 ns/day, 8.830 hours/ns, 31.457 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.697 | 30.697 | 30.697 | 0.0 | 96.56 Neigh | 0.42524 | 0.42524 | 0.42524 | 0.0 | 1.34 Comm | 0.17405 | 0.17405 | 0.17405 | 0.0 | 0.55 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.43282 | 0.43282 | 0.43282 | 0.0 | 1.36 Other | | 0.0605 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7851 ave 7851 max 7851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561786 ave 561786 max 561786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561786 Ave neighs/atom = 140.446 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.275934420582, Press = -0.235003101811313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13965.552 -13965.552 -14126.243 -14126.243 310.86789 310.86789 69913.286 69913.286 191.40799 191.40799 45000 -13960.599 -13960.599 -14125.505 -14125.505 319.02304 319.02304 69976.677 69976.677 -77.759603 -77.759603 Loop time of 31.4225 on 1 procs for 1000 steps with 4000 atoms Performance: 2.750 ns/day, 8.728 hours/ns, 31.824 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.206 | 30.206 | 30.206 | 0.0 | 96.13 Neigh | 0.4586 | 0.4586 | 0.4586 | 0.0 | 1.46 Comm | 0.14404 | 0.14404 | 0.14404 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.58428 | 0.58428 | 0.58428 | 0.0 | 1.86 Other | | 0.02967 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7855 ave 7855 max 7855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 561492 ave 561492 max 561492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 561492 Ave neighs/atom = 140.373 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 69929.2381223353 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0