# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.876956328749657*${_u_distance} variable latticeconst_converted equal 2.876956328749657*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87695632874966 Lattice spacing in x,y,z = 2.87696 2.87696 2.87696 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7696 28.7696 28.7696) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000302076 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Cr mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23812.2157317428 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*${_u_distance}) variable V0_metal equal 23812.2157317428/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23812.2157317428*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23812.2157317428 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.58871 ghost atom cutoff = 9.58871 binsize = 4.79435, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.58871 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.805 | 5.805 | 5.805 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7590.1979 -7590.1979 -7676.2809 -7676.2809 333.15 333.15 23812.216 23812.216 3861.3233 3861.3233 1000 -7504.5461 -7504.5461 -7587.3616 -7587.3616 320.50461 320.50461 24033.312 24033.312 2146.3189 2146.3189 Loop time of 12.2342 on 1 procs for 1000 steps with 2000 atoms Performance: 7.062 ns/day, 3.398 hours/ns, 81.738 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.087 | 12.087 | 12.087 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052141 | 0.052141 | 0.052141 | 0.0 | 0.43 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.081865 | 0.081865 | 0.081865 | 0.0 | 0.67 Other | | 0.01315 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 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: 660000 ave 660000 max 660000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 660000 Ave neighs/atom = 330 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7504.5461 -7504.5461 -7587.3616 -7587.3616 320.50461 320.50461 24033.312 24033.312 2146.3189 2146.3189 2000 -7500.7967 -7500.7967 -7587.255 -7587.255 334.60261 334.60261 24075.608 24075.608 -1369.8549 -1369.8549 Loop time of 12.0766 on 1 procs for 1000 steps with 2000 atoms Performance: 7.154 ns/day, 3.355 hours/ns, 82.805 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.941 | 11.941 | 11.941 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042265 | 0.042265 | 0.042265 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.080596 | 0.080596 | 0.080596 | 0.0 | 0.67 Other | | 0.01294 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629644 ave 629644 max 629644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629644 Ave neighs/atom = 314.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7500.7967 -7500.7967 -7587.255 -7587.255 334.60261 334.60261 24075.608 24075.608 -1369.8549 -1369.8549 3000 -7506.4696 -7506.4696 -7589.2301 -7589.2301 320.29156 320.29156 24068.334 24068.334 -1215.7142 -1215.7142 Loop time of 12.3445 on 1 procs for 1000 steps with 2000 atoms Performance: 6.999 ns/day, 3.429 hours/ns, 81.008 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.207 | 12.207 | 12.207 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041807 | 0.041807 | 0.041807 | 0.0 | 0.34 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.082315 | 0.082315 | 0.082315 | 0.0 | 0.67 Other | | 0.01315 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630862 ave 630862 max 630862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630862 Ave neighs/atom = 315.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7506.4696 -7506.4696 -7589.2301 -7589.2301 320.29156 320.29156 24068.334 24068.334 -1215.7142 -1215.7142 4000 -7500.3935 -7500.3935 -7588.8237 -7588.8237 342.23382 342.23382 24079.501 24079.501 -1720.0266 -1720.0266 Loop time of 12.9867 on 1 procs for 1000 steps with 2000 atoms Performance: 6.653 ns/day, 3.607 hours/ns, 77.002 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062641 | 0.062641 | 0.062641 | 0.0 | 0.48 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.0821 | 0.0821 | 0.0821 | 0.0 | 0.63 Other | | 0.01352 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630796 ave 630796 max 630796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630796 Ave neighs/atom = 315.398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7500.3935 -7500.3935 -7588.8237 -7588.8237 342.23382 342.23382 24079.501 24079.501 -1720.0266 -1720.0266 5000 -7505.6728 -7505.6728 -7591.6418 -7591.6418 332.70886 332.70886 24058.541 24058.541 -749.95774 -749.95774 Loop time of 12.8835 on 1 procs for 1000 steps with 2000 atoms Performance: 6.706 ns/day, 3.579 hours/ns, 77.619 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.738 | 12.738 | 12.738 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043051 | 0.043051 | 0.043051 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.088664 | 0.088664 | 0.088664 | 0.0 | 0.69 Other | | 0.01325 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630024 ave 630024 max 630024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630024 Ave neighs/atom = 315.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.625292344492, Press = -1838.9738869213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7505.6728 -7505.6728 -7591.6418 -7591.6418 332.70886 332.70886 24058.541 24058.541 -749.95774 -749.95774 6000 -7503.001 -7503.001 -7590.3347 -7590.3347 337.9907 337.9907 24023.406 24023.406 2262.7273 2262.7273 Loop time of 12.8927 on 1 procs for 1000 steps with 2000 atoms Performance: 6.701 ns/day, 3.581 hours/ns, 77.563 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.728 | 12.728 | 12.728 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042072 | 0.042072 | 0.042072 | 0.0 | 0.33 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10916 | 0.10916 | 0.10916 | 0.0 | 0.85 Other | | 0.01348 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631084 ave 631084 max 631084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631084 Ave neighs/atom = 315.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.387729600005, Press = -125.122335583361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7503.001 -7503.001 -7590.3347 -7590.3347 337.9907 337.9907 24023.406 24023.406 2262.7273 2262.7273 7000 -7502.4613 -7502.4613 -7588.1331 -7588.1331 331.55854 331.55854 24033.713 24033.713 1900.0966 1900.0966 Loop time of 13.6607 on 1 procs for 1000 steps with 2000 atoms Performance: 6.325 ns/day, 3.795 hours/ns, 73.202 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.458 | 13.458 | 13.458 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062585 | 0.062585 | 0.062585 | 0.0 | 0.46 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12701 | 0.12701 | 0.12701 | 0.0 | 0.93 Other | | 0.01356 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632378 ave 632378 max 632378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632378 Ave neighs/atom = 316.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.3250550294, Press = -28.0419592395784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7502.4613 -7502.4613 -7588.1331 -7588.1331 331.55854 331.55854 24033.713 24033.713 1900.0966 1900.0966 8000 -7506.4027 -7506.4027 -7592.0948 -7592.0948 331.63743 331.63743 24044.26 24044.26 147.59261 147.59261 Loop time of 12.9671 on 1 procs for 1000 steps with 2000 atoms Performance: 6.663 ns/day, 3.602 hours/ns, 77.118 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.826 | 12.826 | 12.826 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04198 | 0.04198 | 0.04198 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085631 | 0.085631 | 0.085631 | 0.0 | 0.66 Other | | 0.01313 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631754 ave 631754 max 631754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631754 Ave neighs/atom = 315.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.350976966401, Press = -17.8764016833916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7506.4027 -7506.4027 -7592.0948 -7592.0948 331.63743 331.63743 24044.26 24044.26 147.59261 147.59261 9000 -7503.3937 -7503.3937 -7590.4695 -7590.4695 336.99242 336.99242 24052.363 24052.363 -5.8168942 -5.8168942 Loop time of 14.1764 on 1 procs for 1000 steps with 2000 atoms Performance: 6.095 ns/day, 3.938 hours/ns, 70.540 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.994 | 13.994 | 13.994 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04173 | 0.04173 | 0.04173 | 0.0 | 0.29 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.89 Other | | 0.01395 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632778 ave 632778 max 632778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632778 Ave neighs/atom = 316.389 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 331.829550749524, Press = -9.71605438464841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7503.3937 -7503.3937 -7590.4695 -7590.4695 336.99242 336.99242 24052.363 24052.363 -5.8168942 -5.8168942 10000 -7501.0523 -7501.0523 -7588.3829 -7588.3829 337.97834 337.97834 24073.393 24073.393 -1259.5331 -1259.5331 Loop time of 13.1928 on 1 procs for 1000 steps with 2000 atoms Performance: 6.549 ns/day, 3.665 hours/ns, 75.799 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.011 | 13.011 | 13.011 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063434 | 0.063434 | 0.063434 | 0.0 | 0.48 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.80 Other | | 0.01333 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631562 ave 631562 max 631562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631562 Ave neighs/atom = 315.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.37366187834, Press = -11.3129875942104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7501.0523 -7501.0523 -7588.3829 -7588.3829 337.97834 337.97834 24073.393 24073.393 -1259.5331 -1259.5331 11000 -7505.5565 -7505.5565 -7589.7336 -7589.7336 325.77428 325.77428 24084.296 24084.296 -2561.2753 -2561.2753 Loop time of 14.3094 on 1 procs for 1000 steps with 2000 atoms Performance: 6.038 ns/day, 3.975 hours/ns, 69.884 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.149 | 14.149 | 14.149 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061704 | 0.061704 | 0.061704 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085088 | 0.085088 | 0.085088 | 0.0 | 0.59 Other | | 0.01323 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630334 ave 630334 max 630334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630334 Ave neighs/atom = 315.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.967618010668, Press = -17.9639833135281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7505.5565 -7505.5565 -7589.7336 -7589.7336 325.77428 325.77428 24084.296 24084.296 -2561.2753 -2561.2753 12000 -7501.4691 -7501.4691 -7587.575 -7587.575 333.23877 333.23877 24073.748 24073.748 -1202.7348 -1202.7348 Loop time of 13.9897 on 1 procs for 1000 steps with 2000 atoms Performance: 6.176 ns/day, 3.886 hours/ns, 71.481 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.83 | 13.83 | 13.83 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041332 | 0.041332 | 0.041332 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.10542 | 0.10542 | 0.10542 | 0.0 | 0.75 Other | | 0.01325 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630372 ave 630372 max 630372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630372 Ave neighs/atom = 315.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925004459944, Press = -22.5860449188207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7501.4691 -7501.4691 -7587.575 -7587.575 333.23877 333.23877 24073.748 24073.748 -1202.7348 -1202.7348 13000 -7506.7101 -7506.7101 -7591.7829 -7591.7829 329.24049 329.24049 24035.308 24035.308 989.70464 989.70464 Loop time of 13.3519 on 1 procs for 1000 steps with 2000 atoms Performance: 6.471 ns/day, 3.709 hours/ns, 74.896 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.21 | 13.21 | 13.21 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042586 | 0.042586 | 0.042586 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085892 | 0.085892 | 0.085892 | 0.0 | 0.64 Other | | 0.01323 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630328 ave 630328 max 630328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630328 Ave neighs/atom = 315.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.762078627317, Press = -15.2744582850648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7506.7101 -7506.7101 -7591.7829 -7591.7829 329.24049 329.24049 24035.308 24035.308 989.70464 989.70464 14000 -7499.4218 -7499.4218 -7587.1449 -7587.1449 339.49736 339.49736 24024.451 24024.451 2777.1235 2777.1235 Loop time of 12.9377 on 1 procs for 1000 steps with 2000 atoms Performance: 6.678 ns/day, 3.594 hours/ns, 77.294 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.784 | 12.784 | 12.784 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041643 | 0.041643 | 0.041643 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.097439 | 0.097439 | 0.097439 | 0.0 | 0.75 Other | | 0.01425 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632218 ave 632218 max 632218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632218 Ave neighs/atom = 316.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.825284817755, Press = -6.47679926979915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7499.4218 -7499.4218 -7587.1449 -7587.1449 339.49736 339.49736 24024.451 24024.451 2777.1235 2777.1235 15000 -7502.4527 -7502.4527 -7588.9496 -7588.9496 334.75203 334.75203 24031.465 24031.465 2036.2449 2036.2449 Loop time of 14.4819 on 1 procs for 1000 steps with 2000 atoms Performance: 5.966 ns/day, 4.023 hours/ns, 69.052 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.238 | 14.238 | 14.238 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12267 | 0.12267 | 0.12267 | 0.0 | 0.85 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10773 | 0.10773 | 0.10773 | 0.0 | 0.74 Other | | 0.01322 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632572 ave 632572 max 632572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632572 Ave neighs/atom = 316.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768659916355, Press = 0.033132357956842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7502.4527 -7502.4527 -7588.9496 -7588.9496 334.75203 334.75203 24031.465 24031.465 2036.2449 2036.2449 16000 -7502.7649 -7502.7649 -7589.6706 -7589.6706 336.33389 336.33389 24070.646 24070.646 -1312.6334 -1312.6334 Loop time of 13.0823 on 1 procs for 1000 steps with 2000 atoms Performance: 6.604 ns/day, 3.634 hours/ns, 76.439 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.912 | 12.912 | 12.912 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06203 | 0.06203 | 0.06203 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.095124 | 0.095124 | 0.095124 | 0.0 | 0.73 Other | | 0.01312 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631188 ave 631188 max 631188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631188 Ave neighs/atom = 315.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.65239036762, Press = 2.11214068352274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7502.7649 -7502.7649 -7589.6706 -7589.6706 336.33389 336.33389 24070.646 24070.646 -1312.6334 -1312.6334 17000 -7501.4078 -7501.4078 -7588.9648 -7588.9648 338.85435 338.85435 24077.638 24077.638 -1875.8636 -1875.8636 Loop time of 14.3406 on 1 procs for 1000 steps with 2000 atoms Performance: 6.025 ns/day, 3.983 hours/ns, 69.732 timesteps/s 78.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.14 | 14.14 | 14.14 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041811 | 0.041811 | 0.041811 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14578 | 0.14578 | 0.14578 | 0.0 | 1.02 Other | | 0.01325 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630904 ave 630904 max 630904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630904 Ave neighs/atom = 315.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689351256892, Press = -5.07267593395392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7501.4078 -7501.4078 -7588.9648 -7588.9648 338.85435 338.85435 24077.638 24077.638 -1875.8636 -1875.8636 18000 -7503.8912 -7503.8912 -7591.0322 -7591.0322 337.24494 337.24494 24073.125 24073.125 -1670.3125 -1670.3125 Loop time of 13.7609 on 1 procs for 1000 steps with 2000 atoms Performance: 6.279 ns/day, 3.822 hours/ns, 72.670 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042547 | 0.042547 | 0.042547 | 0.0 | 0.31 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.086618 | 0.086618 | 0.086618 | 0.0 | 0.63 Other | | 0.01323 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631202 ave 631202 max 631202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631202 Ave neighs/atom = 315.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.941870710322, Press = -6.82436911786199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7503.8912 -7503.8912 -7591.0322 -7591.0322 337.24494 337.24494 24073.125 24073.125 -1670.3125 -1670.3125 19000 -7501.6055 -7501.6055 -7589.0632 -7589.0632 338.47048 338.47048 24067.029 24067.029 -897.94188 -897.94188 Loop time of 12.6789 on 1 procs for 1000 steps with 2000 atoms Performance: 6.814 ns/day, 3.522 hours/ns, 78.871 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.52 | 12.52 | 12.52 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041164 | 0.041164 | 0.041164 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10461 | 0.10461 | 0.10461 | 0.0 | 0.83 Other | | 0.01303 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629916 ave 629916 max 629916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629916 Ave neighs/atom = 314.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.075015110123, Press = -7.97706877728821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7501.6055 -7501.6055 -7589.0632 -7589.0632 338.47048 338.47048 24067.029 24067.029 -897.94188 -897.94188 20000 -7503.5255 -7503.5255 -7590.7487 -7590.7487 337.56249 337.56249 24032.406 24032.406 1418.2974 1418.2974 Loop time of 14.118 on 1 procs for 1000 steps with 2000 atoms Performance: 6.120 ns/day, 3.922 hours/ns, 70.831 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.948 | 13.948 | 13.948 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041831 | 0.041831 | 0.041831 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.81 Other | | 0.01336 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630648 ave 630648 max 630648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630648 Ave neighs/atom = 315.324 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.090744340406, Press = -9.59556013064941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7503.5255 -7503.5255 -7590.7487 -7590.7487 337.56249 337.56249 24032.406 24032.406 1418.2974 1418.2974 21000 -7503.9222 -7503.9222 -7588.8809 -7588.8809 328.79906 328.79906 23992.428 23992.428 4958.5998 4958.5998 Loop time of 13.0741 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.632 hours/ns, 76.487 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.914 | 12.914 | 12.914 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041501 | 0.041501 | 0.041501 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10491 | 0.10491 | 0.10491 | 0.0 | 0.80 Other | | 0.01319 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632826 ave 632826 max 632826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632826 Ave neighs/atom = 316.413 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.906849938607, Press = -4.4622872131561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7503.9222 -7503.9222 -7588.8809 -7588.8809 328.79906 328.79906 23992.428 23992.428 4958.5998 4958.5998 22000 -7503.3288 -7503.3288 -7589.3117 -7589.3117 332.76282 332.76282 24027.814 24027.814 2047.2223 2047.2223 Loop time of 13.3829 on 1 procs for 1000 steps with 2000 atoms Performance: 6.456 ns/day, 3.717 hours/ns, 74.722 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.241 | 13.241 | 13.241 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041963 | 0.041963 | 0.041963 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.085884 | 0.085884 | 0.085884 | 0.0 | 0.64 Other | | 0.01355 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633304 ave 633304 max 633304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633304 Ave neighs/atom = 316.652 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88978959002, Press = -0.897485522506803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7503.3288 -7503.3288 -7589.3117 -7589.3117 332.76282 332.76282 24027.814 24027.814 2047.2223 2047.2223 23000 -7499.7122 -7499.7122 -7587.0643 -7587.0643 338.06179 338.06179 24064.602 24064.602 -364.26649 -364.26649 Loop time of 12.5898 on 1 procs for 1000 steps with 2000 atoms Performance: 6.863 ns/day, 3.497 hours/ns, 79.429 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.429 | 12.429 | 12.429 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04193 | 0.04193 | 0.04193 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10518 | 0.10518 | 0.10518 | 0.0 | 0.84 Other | | 0.01334 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632836 ave 632836 max 632836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632836 Ave neighs/atom = 316.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.970265575239, Press = -1.01120909876852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7499.7122 -7499.7122 -7587.0643 -7587.0643 338.06179 338.06179 24064.602 24064.602 -364.26649 -364.26649 24000 -7504.0283 -7504.0283 -7589.3969 -7589.3969 330.38522 330.38522 24075.431 24075.431 -1813.7605 -1813.7605 Loop time of 14.1455 on 1 procs for 1000 steps with 2000 atoms Performance: 6.108 ns/day, 3.929 hours/ns, 70.694 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.985 | 13.985 | 13.985 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041813 | 0.041813 | 0.041813 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10557 | 0.10557 | 0.10557 | 0.0 | 0.75 Other | | 0.01328 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630766 ave 630766 max 630766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630766 Ave neighs/atom = 315.383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.000114125536, Press = -2.5682931697301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7504.0283 -7504.0283 -7589.3969 -7589.3969 330.38522 330.38522 24075.431 24075.431 -1813.7605 -1813.7605 25000 -7501.2241 -7501.2241 -7589.2 -7589.2 340.47572 340.47572 24078.979 24078.979 -1861.7877 -1861.7877 Loop time of 14.1202 on 1 procs for 1000 steps with 2000 atoms Performance: 6.119 ns/day, 3.922 hours/ns, 70.821 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.909 | 13.909 | 13.909 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041871 | 0.041871 | 0.041871 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1157 | 0.1157 | 0.1157 | 0.0 | 0.82 Other | | 0.05319 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631018 ave 631018 max 631018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631018 Ave neighs/atom = 315.509 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.994143914914, Press = -5.00830479384916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7501.2241 -7501.2241 -7589.2 -7589.2 340.47572 340.47572 24078.979 24078.979 -1861.7877 -1861.7877 26000 -7502.8434 -7502.8434 -7590.7376 -7590.7376 340.15952 340.15952 24063.584 24063.584 -861.86843 -861.86843 Loop time of 13.0692 on 1 procs for 1000 steps with 2000 atoms Performance: 6.611 ns/day, 3.630 hours/ns, 76.516 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.93 | 12.93 | 12.93 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041463 | 0.041463 | 0.041463 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.084839 | 0.084839 | 0.084839 | 0.0 | 0.65 Other | | 0.01327 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630864 ave 630864 max 630864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630864 Ave neighs/atom = 315.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.947668286001, Press = -10.4302221146552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7502.8434 -7502.8434 -7590.7376 -7590.7376 340.15952 340.15952 24063.584 24063.584 -861.86843 -861.86843 27000 -7501.1319 -7501.1319 -7588.5527 -7588.5527 338.32775 338.32775 24029.085 24029.085 2222.0191 2222.0191 Loop time of 12.079 on 1 procs for 1000 steps with 2000 atoms Performance: 7.153 ns/day, 3.355 hours/ns, 82.788 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.918 | 11.918 | 11.918 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0422 | 0.0422 | 0.0422 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10575 | 0.10575 | 0.10575 | 0.0 | 0.88 Other | | 0.01327 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630892 ave 630892 max 630892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630892 Ave neighs/atom = 315.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85685115536, Press = -5.45708643513128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7501.1319 -7501.1319 -7588.5527 -7588.5527 338.32775 338.32775 24029.085 24029.085 2222.0191 2222.0191 28000 -7501.9891 -7501.9891 -7587.9628 -7587.9628 332.72721 332.72721 24028.636 24028.636 2312.1427 2312.1427 Loop time of 11.9714 on 1 procs for 1000 steps with 2000 atoms Performance: 7.217 ns/day, 3.325 hours/ns, 83.532 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.831 | 11.831 | 11.831 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041956 | 0.041956 | 0.041956 | 0.0 | 0.35 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.085598 | 0.085598 | 0.085598 | 0.0 | 0.72 Other | | 0.0132 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631476 ave 631476 max 631476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631476 Ave neighs/atom = 315.738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858952034673, Press = -2.26203630860771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7501.9891 -7501.9891 -7587.9628 -7587.9628 332.72721 332.72721 24028.636 24028.636 2312.1427 2312.1427 29000 -7506.6631 -7506.6631 -7593.3293 -7593.3293 335.40705 335.40705 24034.701 24034.701 852.14239 852.14239 Loop time of 12.3769 on 1 procs for 1000 steps with 2000 atoms Performance: 6.981 ns/day, 3.438 hours/ns, 80.795 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.195 | 12.195 | 12.195 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042221 | 0.042221 | 0.042221 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12649 | 0.12649 | 0.12649 | 0.0 | 1.02 Other | | 0.01346 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631614 ave 631614 max 631614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631614 Ave neighs/atom = 315.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82103758362, Press = -1.14388750338573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7506.6631 -7506.6631 -7593.3293 -7593.3293 335.40705 335.40705 24034.701 24034.701 852.14239 852.14239 30000 -7504.3188 -7504.3188 -7589.8125 -7589.8125 330.86936 330.86936 24067.948 24067.948 -1049.8639 -1049.8639 Loop time of 11.8678 on 1 procs for 1000 steps with 2000 atoms Performance: 7.280 ns/day, 3.297 hours/ns, 84.262 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.727 | 11.727 | 11.727 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041978 | 0.041978 | 0.041978 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.085754 | 0.085754 | 0.085754 | 0.0 | 0.72 Other | | 0.01324 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632758 ave 632758 max 632758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632758 Ave neighs/atom = 316.379 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881358933079, Press = -0.634624449687872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7504.3188 -7504.3188 -7589.8125 -7589.8125 330.86936 330.86936 24067.948 24067.948 -1049.8639 -1049.8639 31000 -7498.8919 -7498.8919 -7587.5508 -7587.5508 343.11915 343.11915 24111.652 24111.652 -4081.0042 -4081.0042 Loop time of 12.9351 on 1 procs for 1000 steps with 2000 atoms Performance: 6.679 ns/day, 3.593 hours/ns, 77.309 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.794 | 12.794 | 12.794 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041771 | 0.041771 | 0.041771 | 0.0 | 0.32 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.086188 | 0.086188 | 0.086188 | 0.0 | 0.67 Other | | 0.0135 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629774 ave 629774 max 629774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629774 Ave neighs/atom = 314.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.969234393188, Press = -2.50492320768098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7498.8919 -7498.8919 -7587.5508 -7587.5508 343.11915 343.11915 24111.652 24111.652 -4081.0042 -4081.0042 32000 -7504.6225 -7504.6225 -7587.9199 -7587.9199 322.36956 322.36956 24089.373 24089.373 -2670.5322 -2670.5322 Loop time of 12.5809 on 1 procs for 1000 steps with 2000 atoms Performance: 6.868 ns/day, 3.495 hours/ns, 79.486 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.419 | 12.419 | 12.419 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062203 | 0.062203 | 0.062203 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.085617 | 0.085617 | 0.085617 | 0.0 | 0.68 Other | | 0.01448 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 628772 ave 628772 max 628772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628772 Ave neighs/atom = 314.386 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.046495842843, Press = -6.07779141124034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7504.6225 -7504.6225 -7587.9199 -7587.9199 322.36956 322.36956 24089.373 24089.373 -2670.5322 -2670.5322 33000 -7506.6886 -7506.6886 -7588.8351 -7588.8351 317.91556 317.91556 24035.805 24035.805 1261.1533 1261.1533 Loop time of 11.5462 on 1 procs for 1000 steps with 2000 atoms Performance: 7.483 ns/day, 3.207 hours/ns, 86.608 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.405 | 11.405 | 11.405 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041771 | 0.041771 | 0.041771 | 0.0 | 0.36 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086102 | 0.086102 | 0.086102 | 0.0 | 0.75 Other | | 0.01318 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630538 ave 630538 max 630538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630538 Ave neighs/atom = 315.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.075892507374, Press = -4.53845983456581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7506.6886 -7506.6886 -7588.8351 -7588.8351 317.91556 317.91556 24035.805 24035.805 1261.1533 1261.1533 34000 -7502.112 -7502.112 -7590.2111 -7590.2111 340.95274 340.95274 24043.641 24043.641 944.33047 944.33047 Loop time of 12.8017 on 1 procs for 1000 steps with 2000 atoms Performance: 6.749 ns/day, 3.556 hours/ns, 78.115 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.622 | 12.622 | 12.622 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06168 | 0.06168 | 0.06168 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10508 | 0.10508 | 0.10508 | 0.0 | 0.82 Other | | 0.01331 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632192 ave 632192 max 632192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632192 Ave neighs/atom = 316.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.990891428757, Press = -2.65995058835425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7502.112 -7502.112 -7590.2111 -7590.2111 340.95274 340.95274 24043.641 24043.641 944.33047 944.33047 35000 -7504.5108 -7504.5108 -7589.8317 -7589.8317 330.20052 330.20052 24032.256 24032.256 1696.5113 1696.5113 Loop time of 12.1819 on 1 procs for 1000 steps with 2000 atoms Performance: 7.093 ns/day, 3.384 hours/ns, 82.089 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.001 | 12.001 | 12.001 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042202 | 0.042202 | 0.042202 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12577 | 0.12577 | 0.12577 | 0.0 | 1.03 Other | | 0.01333 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630640 ave 630640 max 630640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630640 Ave neighs/atom = 315.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.013175426626, Press = -1.47109943214057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7504.5108 -7504.5108 -7589.8317 -7589.8317 330.20052 330.20052 24032.256 24032.256 1696.5113 1696.5113 36000 -7499.2218 -7499.2218 -7587.0585 -7587.0585 339.93697 339.93697 24049.741 24049.741 819.33372 819.33372 Loop time of 11.7765 on 1 procs for 1000 steps with 2000 atoms Performance: 7.337 ns/day, 3.271 hours/ns, 84.915 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.613 | 11.613 | 11.613 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041966 | 0.041966 | 0.041966 | 0.0 | 0.36 Output | 2.0027e-05 | 2.0027e-05 | 2.0027e-05 | 0.0 | 0.00 Modify | 0.10791 | 0.10791 | 0.10791 | 0.0 | 0.92 Other | | 0.01335 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631816 ave 631816 max 631816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631816 Ave neighs/atom = 315.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.098623209313, Press = -0.4338415660052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7499.2218 -7499.2218 -7587.0585 -7587.0585 339.93697 339.93697 24049.741 24049.741 819.33372 819.33372 37000 -7502.5405 -7502.5405 -7590.2987 -7590.2987 339.63356 339.63356 24079.695 24079.695 -1882.5508 -1882.5508 Loop time of 11.8749 on 1 procs for 1000 steps with 2000 atoms Performance: 7.276 ns/day, 3.299 hours/ns, 84.211 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.735 | 11.735 | 11.735 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042247 | 0.042247 | 0.042247 | 0.0 | 0.36 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.084584 | 0.084584 | 0.084584 | 0.0 | 0.71 Other | | 0.0131 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631260 ave 631260 max 631260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631260 Ave neighs/atom = 315.63 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.08145664122, Press = -0.420802719031081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7502.5405 -7502.5405 -7590.2987 -7590.2987 339.63356 339.63356 24079.695 24079.695 -1882.5508 -1882.5508 38000 -7504.1826 -7504.1826 -7588.8684 -7588.8684 327.74255 327.74255 24098.731 24098.731 -3642.7886 -3642.7886 Loop time of 12.846 on 1 procs for 1000 steps with 2000 atoms Performance: 6.726 ns/day, 3.568 hours/ns, 77.845 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.666 | 12.666 | 12.666 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061648 | 0.061648 | 0.061648 | 0.0 | 0.48 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.10493 | 0.10493 | 0.10493 | 0.0 | 0.82 Other | | 0.01321 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629208 ave 629208 max 629208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629208 Ave neighs/atom = 314.604 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.035880570357, Press = -2.40541161316915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7504.1826 -7504.1826 -7588.8684 -7588.8684 327.74255 327.74255 24098.731 24098.731 -3642.7886 -3642.7886 39000 -7499.5983 -7499.5983 -7586.9182 -7586.9182 337.93695 337.93695 24132.934 24132.934 -5592.0987 -5592.0987 Loop time of 13.5739 on 1 procs for 1000 steps with 2000 atoms Performance: 6.365 ns/day, 3.771 hours/ns, 73.671 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.385 | 13.385 | 13.385 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07212 | 0.07212 | 0.07212 | 0.0 | 0.53 Output | 0.018115 | 0.018115 | 0.018115 | 0.0 | 0.13 Modify | 0.085127 | 0.085127 | 0.085127 | 0.0 | 0.63 Other | | 0.0133 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630424 ave 630424 max 630424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630424 Ave neighs/atom = 315.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.018541672092, Press = -6.84754104287561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7499.5983 -7499.5983 -7586.9182 -7586.9182 337.93695 337.93695 24132.934 24132.934 -5592.0987 -5592.0987 40000 -7504.446 -7504.446 -7588.5821 -7588.5821 325.61545 325.61545 24050.651 24050.651 361.61799 361.61799 Loop time of 12.5314 on 1 procs for 1000 steps with 2000 atoms Performance: 6.895 ns/day, 3.481 hours/ns, 79.800 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.389 | 12.389 | 12.389 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042034 | 0.042034 | 0.042034 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086931 | 0.086931 | 0.086931 | 0.0 | 0.69 Other | | 0.01352 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 627876 ave 627876 max 627876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627876 Ave neighs/atom = 313.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.13262156893, Press = -3.50429950303632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7504.446 -7504.446 -7588.5821 -7588.5821 325.61545 325.61545 24050.651 24050.651 361.61799 361.61799 41000 -7504.7695 -7504.7695 -7590.8086 -7590.8086 332.98019 332.98019 24031.319 24031.319 1605.6923 1605.6923 Loop time of 12.6644 on 1 procs for 1000 steps with 2000 atoms Performance: 6.822 ns/day, 3.518 hours/ns, 78.961 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.503 | 12.503 | 12.503 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042067 | 0.042067 | 0.042067 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10596 | 0.10596 | 0.10596 | 0.0 | 0.84 Other | | 0.01345 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631104 ave 631104 max 631104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631104 Ave neighs/atom = 315.552 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.131190864056, Press = -1.96051871005431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7504.7695 -7504.7695 -7590.8086 -7590.8086 332.98019 332.98019 24031.319 24031.319 1605.6923 1605.6923 42000 -7502.825 -7502.825 -7590.5276 -7590.5276 339.41822 339.41822 24034.511 24034.511 1584.1594 1584.1594 Loop time of 13.162 on 1 procs for 1000 steps with 2000 atoms Performance: 6.564 ns/day, 3.656 hours/ns, 75.976 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.022 | 13.022 | 13.022 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041976 | 0.041976 | 0.041976 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.085108 | 0.085108 | 0.085108 | 0.0 | 0.65 Other | | 0.01339 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632296 ave 632296 max 632296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632296 Ave neighs/atom = 316.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.113003007215, Press = -0.600137769856615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.807 | 5.807 | 5.807 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7502.825 -7502.825 -7590.5276 -7590.5276 339.41822 339.41822 24034.511 24034.511 1584.1594 1584.1594 43000 -7504.0909 -7504.0909 -7586.659 -7586.659 319.54698 319.54698 24050.37 24050.37 708.43272 708.43272 Loop time of 13.3386 on 1 procs for 1000 steps with 2000 atoms Performance: 6.477 ns/day, 3.705 hours/ns, 74.971 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.146 | 13.146 | 13.146 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072194 | 0.072194 | 0.072194 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.086533 | 0.086533 | 0.086533 | 0.0 | 0.65 Other | | 0.03332 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631128 ave 631128 max 631128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631128 Ave neighs/atom = 315.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 24054.5586377309 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0