# 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 ${latticeconst_converted} lattice bcc 2.87695632874966 Lattice spacing in x,y,z = 2.87696 2.87696 2.87696 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7696 28.7696 28.7696) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000657082 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Cr__MO_245813471114_004 pair_coeff * * Cr #=== END kim_interactions ==================================== 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) = 5.806 | 5.806 | 5.806 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 39.9258 on 1 procs for 1000 steps with 2000 atoms Performance: 2.164 ns/day, 11.090 hours/ns, 25.046 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 | 39.459 | 39.459 | 39.459 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13743 | 0.13743 | 0.13743 | 0.0 | 0.34 Output | 0.00016403 | 0.00016403 | 0.00016403 | 0.0 | 0.00 Modify | 0.31056 | 0.31056 | 0.31056 | 0.0 | 0.78 Other | | 0.0188 | | | 0.05 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7504.5461 -7504.5461 -7587.3616 -7587.3616 320.50461 320.50461 24033.312 24033.312 2146.3189 2146.3189 2000 -7500.7967 -7500.7967 -7587.255 -7587.255 334.60261 334.60261 24075.608 24075.608 -1369.8549 -1369.8549 Loop time of 43.5113 on 1 procs for 1000 steps with 2000 atoms Performance: 1.986 ns/day, 12.086 hours/ns, 22.983 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.042 | 43.042 | 43.042 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13893 | 0.13893 | 0.13893 | 0.0 | 0.32 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.25582 | 0.25582 | 0.25582 | 0.0 | 0.59 Other | | 0.07402 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629644 ave 629644 max 629644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629644 Ave neighs/atom = 314.822 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7500.7967 -7500.7967 -7587.255 -7587.255 334.60261 334.60261 24075.608 24075.608 -1369.8549 -1369.8549 3000 -7506.4696 -7506.4696 -7589.2301 -7589.2301 320.29156 320.29156 24068.334 24068.334 -1215.7142 -1215.7142 Loop time of 43.3816 on 1 procs for 1000 steps with 2000 atoms Performance: 1.992 ns/day, 12.050 hours/ns, 23.051 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.852 | 42.852 | 42.852 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1973 | 0.1973 | 0.1973 | 0.0 | 0.45 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.25728 | 0.25728 | 0.25728 | 0.0 | 0.59 Other | | 0.07517 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630862 ave 630862 max 630862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630862 Ave neighs/atom = 315.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7506.4696 -7506.4696 -7589.2301 -7589.2301 320.29156 320.29156 24068.334 24068.334 -1215.7142 -1215.7142 4000 -7500.3935 -7500.3935 -7588.8237 -7588.8237 342.23382 342.23382 24079.501 24079.501 -1720.0266 -1720.0266 Loop time of 42.7733 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.881 hours/ns, 23.379 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.237 | 42.237 | 42.237 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1819 | 0.1819 | 0.1819 | 0.0 | 0.43 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.31688 | 0.31688 | 0.31688 | 0.0 | 0.74 Other | | 0.03781 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630796 ave 630796 max 630796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630796 Ave neighs/atom = 315.398 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7500.3935 -7500.3935 -7588.8237 -7588.8237 342.23382 342.23382 24079.501 24079.501 -1720.0266 -1720.0266 5000 -7505.6728 -7505.6728 -7591.6418 -7591.6418 332.70886 332.70886 24058.541 24058.541 -749.95774 -749.95774 Loop time of 42.6066 on 1 procs for 1000 steps with 2000 atoms Performance: 2.028 ns/day, 11.835 hours/ns, 23.471 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.147 | 42.147 | 42.147 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.31 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.27673 | 0.27673 | 0.27673 | 0.0 | 0.65 Other | | 0.0529 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630024 ave 630024 max 630024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630024 Ave neighs/atom = 315.012 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.625292344492, Press = -1838.9738869213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7505.6728 -7505.6728 -7591.6418 -7591.6418 332.70886 332.70886 24058.541 24058.541 -749.95774 -749.95774 6000 -7503.001 -7503.001 -7590.3347 -7590.3347 337.9907 337.9907 24023.406 24023.406 2262.7273 2262.7273 Loop time of 42.0303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.056 ns/day, 11.675 hours/ns, 23.792 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.576 | 41.576 | 41.576 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13152 | 0.13152 | 0.13152 | 0.0 | 0.31 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24747 | 0.24747 | 0.24747 | 0.0 | 0.59 Other | | 0.07558 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631084 ave 631084 max 631084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631084 Ave neighs/atom = 315.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.387729600005, Press = -125.122335583361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7503.001 -7503.001 -7590.3347 -7590.3347 337.9907 337.9907 24023.406 24023.406 2262.7273 2262.7273 7000 -7502.4613 -7502.4613 -7588.1331 -7588.1331 331.55854 331.55854 24033.713 24033.713 1900.0966 1900.0966 Loop time of 44.9047 on 1 procs for 1000 steps with 2000 atoms Performance: 1.924 ns/day, 12.474 hours/ns, 22.269 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.575 | 44.575 | 44.575 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.29 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18115 | 0.18115 | 0.18115 | 0.0 | 0.40 Other | | 0.01658 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632378 ave 632378 max 632378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632378 Ave neighs/atom = 316.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.3250550294, Press = -28.0419592395784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7502.4613 -7502.4613 -7588.1331 -7588.1331 331.55854 331.55854 24033.713 24033.713 1900.0966 1900.0966 8000 -7506.4027 -7506.4027 -7592.0948 -7592.0948 331.63743 331.63743 24044.26 24044.26 147.59261 147.59261 Loop time of 44.1103 on 1 procs for 1000 steps with 2000 atoms Performance: 1.959 ns/day, 12.253 hours/ns, 22.670 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.53 | 43.53 | 43.53 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16833 | 0.16833 | 0.16833 | 0.0 | 0.38 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.37376 | 0.37376 | 0.37376 | 0.0 | 0.85 Other | | 0.038 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631754 ave 631754 max 631754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631754 Ave neighs/atom = 315.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.350976966401, Press = -17.8764016833916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7506.4027 -7506.4027 -7592.0948 -7592.0948 331.63743 331.63743 24044.26 24044.26 147.59261 147.59261 9000 -7503.3937 -7503.3937 -7590.4695 -7590.4695 336.99242 336.99242 24052.363 24052.363 -5.8168942 -5.8168942 Loop time of 42.6223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.027 ns/day, 11.840 hours/ns, 23.462 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.091 | 42.091 | 42.091 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085101 | 0.085101 | 0.085101 | 0.0 | 0.20 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.41096 | 0.41096 | 0.41096 | 0.0 | 0.96 Other | | 0.03485 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632778 ave 632778 max 632778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632778 Ave neighs/atom = 316.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.829550749524, Press = -9.71605438464841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7503.3937 -7503.3937 -7590.4695 -7590.4695 336.99242 336.99242 24052.363 24052.363 -5.8168942 -5.8168942 10000 -7501.0523 -7501.0523 -7588.3829 -7588.3829 337.97834 337.97834 24073.393 24073.393 -1259.5331 -1259.5331 Loop time of 44.1768 on 1 procs for 1000 steps with 2000 atoms Performance: 1.956 ns/day, 12.271 hours/ns, 22.636 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.557 | 43.557 | 43.557 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15399 | 0.15399 | 0.15399 | 0.0 | 0.35 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.41782 | 0.41782 | 0.41782 | 0.0 | 0.95 Other | | 0.04822 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631562 ave 631562 max 631562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631562 Ave neighs/atom = 315.781 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.37366187834, Press = -11.3129875942104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7501.0523 -7501.0523 -7588.3829 -7588.3829 337.97834 337.97834 24073.393 24073.393 -1259.5331 -1259.5331 11000 -7505.5565 -7505.5565 -7589.7336 -7589.7336 325.77428 325.77428 24084.296 24084.296 -2561.2753 -2561.2753 Loop time of 42.2386 on 1 procs for 1000 steps with 2000 atoms Performance: 2.046 ns/day, 11.733 hours/ns, 23.675 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.772 | 41.772 | 41.772 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13188 | 0.13188 | 0.13188 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.29502 | 0.29502 | 0.29502 | 0.0 | 0.70 Other | | 0.03971 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630334 ave 630334 max 630334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630334 Ave neighs/atom = 315.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.967618010668, Press = -17.9639833135281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7505.5565 -7505.5565 -7589.7336 -7589.7336 325.77428 325.77428 24084.296 24084.296 -2561.2753 -2561.2753 12000 -7501.4691 -7501.4691 -7587.575 -7587.575 333.23877 333.23877 24073.748 24073.748 -1202.7348 -1202.7348 Loop time of 42.8427 on 1 procs for 1000 steps with 2000 atoms Performance: 2.017 ns/day, 11.901 hours/ns, 23.341 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.282 | 42.282 | 42.282 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089417 | 0.089417 | 0.089417 | 0.0 | 0.21 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.39181 | 0.39181 | 0.39181 | 0.0 | 0.91 Other | | 0.0792 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630372 ave 630372 max 630372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630372 Ave neighs/atom = 315.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.925004459944, Press = -22.5860449188207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7501.4691 -7501.4691 -7587.575 -7587.575 333.23877 333.23877 24073.748 24073.748 -1202.7348 -1202.7348 13000 -7506.7101 -7506.7101 -7591.7829 -7591.7829 329.24049 329.24049 24035.308 24035.308 989.70464 989.70464 Loop time of 40.3829 on 1 procs for 1000 steps with 2000 atoms Performance: 2.140 ns/day, 11.217 hours/ns, 24.763 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.008 | 40.008 | 40.008 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12172 | 0.12172 | 0.12172 | 0.0 | 0.30 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.21822 | 0.21822 | 0.21822 | 0.0 | 0.54 Other | | 0.03478 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630328 ave 630328 max 630328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630328 Ave neighs/atom = 315.164 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.762078627317, Press = -15.2744582850648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7506.7101 -7506.7101 -7591.7829 -7591.7829 329.24049 329.24049 24035.308 24035.308 989.70464 989.70464 14000 -7499.4218 -7499.4218 -7587.1449 -7587.1449 339.49736 339.49736 24024.451 24024.451 2777.1235 2777.1235 Loop time of 40.8275 on 1 procs for 1000 steps with 2000 atoms Performance: 2.116 ns/day, 11.341 hours/ns, 24.493 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.362 | 40.362 | 40.362 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13604 | 0.13604 | 0.13604 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.27228 | 0.27228 | 0.27228 | 0.0 | 0.67 Other | | 0.05701 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632218 ave 632218 max 632218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632218 Ave neighs/atom = 316.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.825284817755, Press = -6.47679926979915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7499.4218 -7499.4218 -7587.1449 -7587.1449 339.49736 339.49736 24024.451 24024.451 2777.1235 2777.1235 15000 -7502.4527 -7502.4527 -7588.9496 -7588.9496 334.75203 334.75203 24031.465 24031.465 2036.2449 2036.2449 Loop time of 41.7279 on 1 procs for 1000 steps with 2000 atoms Performance: 2.071 ns/day, 11.591 hours/ns, 23.965 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.302 | 41.302 | 41.302 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059043 | 0.059043 | 0.059043 | 0.0 | 0.14 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.26894 | 0.26894 | 0.26894 | 0.0 | 0.64 Other | | 0.09782 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632572 ave 632572 max 632572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632572 Ave neighs/atom = 316.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.768659916355, Press = 0.033132357956842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7502.4527 -7502.4527 -7588.9496 -7588.9496 334.75203 334.75203 24031.465 24031.465 2036.2449 2036.2449 16000 -7502.7649 -7502.7649 -7589.6706 -7589.6706 336.33389 336.33389 24070.646 24070.646 -1312.6334 -1312.6334 Loop time of 42.306 on 1 procs for 1000 steps with 2000 atoms Performance: 2.042 ns/day, 11.752 hours/ns, 23.637 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.808 | 41.808 | 41.808 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.34784 | 0.34784 | 0.34784 | 0.0 | 0.82 Other | | 0.01686 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631188 ave 631188 max 631188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631188 Ave neighs/atom = 315.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.65239036762, Press = 2.11214068352274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7502.7649 -7502.7649 -7589.6706 -7589.6706 336.33389 336.33389 24070.646 24070.646 -1312.6334 -1312.6334 17000 -7501.4078 -7501.4078 -7588.9648 -7588.9648 338.85435 338.85435 24077.638 24077.638 -1875.8636 -1875.8636 Loop time of 41.7666 on 1 procs for 1000 steps with 2000 atoms Performance: 2.069 ns/day, 11.602 hours/ns, 23.943 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.228 | 41.228 | 41.228 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20304 | 0.20304 | 0.20304 | 0.0 | 0.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.31815 | 0.31815 | 0.31815 | 0.0 | 0.76 Other | | 0.01686 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630904 ave 630904 max 630904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630904 Ave neighs/atom = 315.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.689351256892, Press = -5.07267593395392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7501.4078 -7501.4078 -7588.9648 -7588.9648 338.85435 338.85435 24077.638 24077.638 -1875.8636 -1875.8636 18000 -7503.8912 -7503.8912 -7591.0322 -7591.0322 337.24494 337.24494 24073.125 24073.125 -1670.3125 -1670.3125 Loop time of 39.0957 on 1 procs for 1000 steps with 2000 atoms Performance: 2.210 ns/day, 10.860 hours/ns, 25.578 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.629 | 38.629 | 38.629 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.41 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.25206 | 0.25206 | 0.25206 | 0.0 | 0.64 Other | | 0.05284 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631202 ave 631202 max 631202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631202 Ave neighs/atom = 315.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.941870710322, Press = -6.82436911786199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7503.8912 -7503.8912 -7591.0322 -7591.0322 337.24494 337.24494 24073.125 24073.125 -1670.3125 -1670.3125 19000 -7501.6055 -7501.6055 -7589.0632 -7589.0632 338.47048 338.47048 24067.029 24067.029 -897.94188 -897.94188 Loop time of 43.6506 on 1 procs for 1000 steps with 2000 atoms Performance: 1.979 ns/day, 12.125 hours/ns, 22.909 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.219 | 43.219 | 43.219 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13263 | 0.13263 | 0.13263 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26996 | 0.26996 | 0.26996 | 0.0 | 0.62 Other | | 0.02891 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629916 ave 629916 max 629916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629916 Ave neighs/atom = 314.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.075015110123, Press = -7.97706877728821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7501.6055 -7501.6055 -7589.0632 -7589.0632 338.47048 338.47048 24067.029 24067.029 -897.94188 -897.94188 20000 -7503.5255 -7503.5255 -7590.7487 -7590.7487 337.56249 337.56249 24032.406 24032.406 1418.2974 1418.2974 Loop time of 45.3145 on 1 procs for 1000 steps with 2000 atoms Performance: 1.907 ns/day, 12.587 hours/ns, 22.068 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.785 | 44.785 | 44.785 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23427 | 0.23427 | 0.23427 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27794 | 0.27794 | 0.27794 | 0.0 | 0.61 Other | | 0.01693 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630648 ave 630648 max 630648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630648 Ave neighs/atom = 315.324 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.090744340406, Press = -9.59556013064941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7503.5255 -7503.5255 -7590.7487 -7590.7487 337.56249 337.56249 24032.406 24032.406 1418.2974 1418.2974 21000 -7503.9222 -7503.9222 -7588.8809 -7588.8809 328.79906 328.79906 23992.428 23992.428 4958.5998 4958.5998 Loop time of 46.1878 on 1 procs for 1000 steps with 2000 atoms Performance: 1.871 ns/day, 12.830 hours/ns, 21.651 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.607 | 45.607 | 45.607 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13948 | 0.13948 | 0.13948 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.39306 | 0.39306 | 0.39306 | 0.0 | 0.85 Other | | 0.04807 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632826 ave 632826 max 632826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632826 Ave neighs/atom = 316.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.906849938607, Press = -4.4622872131561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7503.9222 -7503.9222 -7588.8809 -7588.8809 328.79906 328.79906 23992.428 23992.428 4958.5998 4958.5998 22000 -7503.3288 -7503.3288 -7589.3117 -7589.3117 332.76282 332.76282 24027.814 24027.814 2047.2223 2047.2223 Loop time of 42.4209 on 1 procs for 1000 steps with 2000 atoms Performance: 2.037 ns/day, 11.784 hours/ns, 23.573 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.906 | 41.906 | 41.906 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16566 | 0.16566 | 0.16566 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31513 | 0.31513 | 0.31513 | 0.0 | 0.74 Other | | 0.03452 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 633304 ave 633304 max 633304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 633304 Ave neighs/atom = 316.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.88978959002, Press = -0.897485522506803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7503.3288 -7503.3288 -7589.3117 -7589.3117 332.76282 332.76282 24027.814 24027.814 2047.2223 2047.2223 23000 -7499.7122 -7499.7122 -7587.0643 -7587.0643 338.06179 338.06179 24064.602 24064.602 -364.26649 -364.26649 Loop time of 41.5171 on 1 procs for 1000 steps with 2000 atoms Performance: 2.081 ns/day, 11.533 hours/ns, 24.086 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.884 | 40.884 | 40.884 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19106 | 0.19106 | 0.19106 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41129 | 0.41129 | 0.41129 | 0.0 | 0.99 Other | | 0.03049 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632836 ave 632836 max 632836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632836 Ave neighs/atom = 316.418 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.970265575239, Press = -1.01120909876852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7499.7122 -7499.7122 -7587.0643 -7587.0643 338.06179 338.06179 24064.602 24064.602 -364.26649 -364.26649 24000 -7504.0283 -7504.0283 -7589.3969 -7589.3969 330.38522 330.38522 24075.431 24075.431 -1813.7605 -1813.7605 Loop time of 42.1349 on 1 procs for 1000 steps with 2000 atoms Performance: 2.051 ns/day, 11.704 hours/ns, 23.733 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.671 | 41.671 | 41.671 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13795 | 0.13795 | 0.13795 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30888 | 0.30888 | 0.30888 | 0.0 | 0.73 Other | | 0.0168 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630766 ave 630766 max 630766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630766 Ave neighs/atom = 315.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.000114125536, Press = -2.5682931697301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7504.0283 -7504.0283 -7589.3969 -7589.3969 330.38522 330.38522 24075.431 24075.431 -1813.7605 -1813.7605 25000 -7501.2241 -7501.2241 -7589.2 -7589.2 340.47572 340.47572 24078.979 24078.979 -1861.7877 -1861.7877 Loop time of 37.0573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.332 ns/day, 10.294 hours/ns, 26.985 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.64 | 36.64 | 36.64 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071772 | 0.071772 | 0.071772 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32871 | 0.32871 | 0.32871 | 0.0 | 0.89 Other | | 0.01687 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631018 ave 631018 max 631018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631018 Ave neighs/atom = 315.509 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.994143914914, Press = -5.00830479384916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7501.2241 -7501.2241 -7589.2 -7589.2 340.47572 340.47572 24078.979 24078.979 -1861.7877 -1861.7877 26000 -7502.8434 -7502.8434 -7590.7376 -7590.7376 340.15952 340.15952 24063.584 24063.584 -861.86843 -861.86843 Loop time of 42.4288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.036 ns/day, 11.786 hours/ns, 23.569 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.947 | 41.947 | 41.947 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14127 | 0.14127 | 0.14127 | 0.0 | 0.33 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.311 | 0.311 | 0.311 | 0.0 | 0.73 Other | | 0.0291 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630864 ave 630864 max 630864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630864 Ave neighs/atom = 315.432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.947668286001, Press = -10.4302221146552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7502.8434 -7502.8434 -7590.7376 -7590.7376 340.15952 340.15952 24063.584 24063.584 -861.86843 -861.86843 27000 -7501.1319 -7501.1319 -7588.5527 -7588.5527 338.32775 338.32775 24029.085 24029.085 2222.0191 2222.0191 Loop time of 38.7781 on 1 procs for 1000 steps with 2000 atoms Performance: 2.228 ns/day, 10.772 hours/ns, 25.788 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.33 | 38.33 | 38.33 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10549 | 0.10549 | 0.10549 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32581 | 0.32581 | 0.32581 | 0.0 | 0.84 Other | | 0.01677 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630892 ave 630892 max 630892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630892 Ave neighs/atom = 315.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85685115536, Press = -5.45708643513128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7501.1319 -7501.1319 -7588.5527 -7588.5527 338.32775 338.32775 24029.085 24029.085 2222.0191 2222.0191 28000 -7501.9891 -7501.9891 -7587.9628 -7587.9628 332.72721 332.72721 24028.636 24028.636 2312.1427 2312.1427 Loop time of 41.8912 on 1 procs for 1000 steps with 2000 atoms Performance: 2.062 ns/day, 11.636 hours/ns, 23.871 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.422 | 41.422 | 41.422 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099124 | 0.099124 | 0.099124 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35349 | 0.35349 | 0.35349 | 0.0 | 0.84 Other | | 0.01662 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631476 ave 631476 max 631476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631476 Ave neighs/atom = 315.738 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.858952034673, Press = -2.26203630860771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7501.9891 -7501.9891 -7587.9628 -7587.9628 332.72721 332.72721 24028.636 24028.636 2312.1427 2312.1427 29000 -7506.6631 -7506.6631 -7593.3293 -7593.3293 335.40705 335.40705 24034.701 24034.701 852.14239 852.14239 Loop time of 36.3272 on 1 procs for 1000 steps with 2000 atoms Performance: 2.378 ns/day, 10.091 hours/ns, 27.528 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.92 | 35.92 | 35.92 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13906 | 0.13906 | 0.13906 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23842 | 0.23842 | 0.23842 | 0.0 | 0.66 Other | | 0.0296 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631614 ave 631614 max 631614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631614 Ave neighs/atom = 315.807 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.82103758362, Press = -1.14388750338573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7506.6631 -7506.6631 -7593.3293 -7593.3293 335.40705 335.40705 24034.701 24034.701 852.14239 852.14239 30000 -7504.3188 -7504.3188 -7589.8125 -7589.8125 330.86936 330.86936 24067.948 24067.948 -1049.8639 -1049.8639 Loop time of 35.5412 on 1 procs for 1000 steps with 2000 atoms Performance: 2.431 ns/day, 9.873 hours/ns, 28.136 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.196 | 35.196 | 35.196 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085896 | 0.085896 | 0.085896 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.22157 | 0.22157 | 0.22157 | 0.0 | 0.62 Other | | 0.03726 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632758 ave 632758 max 632758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632758 Ave neighs/atom = 316.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.881358933079, Press = -0.634624449687872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7504.3188 -7504.3188 -7589.8125 -7589.8125 330.86936 330.86936 24067.948 24067.948 -1049.8639 -1049.8639 31000 -7498.8919 -7498.8919 -7587.5508 -7587.5508 343.11915 343.11915 24111.652 24111.652 -4081.0042 -4081.0042 Loop time of 35.4721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.436 ns/day, 9.853 hours/ns, 28.191 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.993 | 34.993 | 34.993 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084926 | 0.084926 | 0.084926 | 0.0 | 0.24 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.34059 | 0.34059 | 0.34059 | 0.0 | 0.96 Other | | 0.05388 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629774 ave 629774 max 629774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629774 Ave neighs/atom = 314.887 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.969234393188, Press = -2.50492320768098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7498.8919 -7498.8919 -7587.5508 -7587.5508 343.11915 343.11915 24111.652 24111.652 -4081.0042 -4081.0042 32000 -7504.6225 -7504.6225 -7587.9199 -7587.9199 322.36956 322.36956 24089.373 24089.373 -2670.5322 -2670.5322 Loop time of 35.7602 on 1 procs for 1000 steps with 2000 atoms Performance: 2.416 ns/day, 9.933 hours/ns, 27.964 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.271 | 35.271 | 35.271 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1729 | 0.1729 | 0.1729 | 0.0 | 0.48 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28047 | 0.28047 | 0.28047 | 0.0 | 0.78 Other | | 0.03585 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 628772 ave 628772 max 628772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628772 Ave neighs/atom = 314.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.046495842843, Press = -6.07779141124034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7504.6225 -7504.6225 -7587.9199 -7587.9199 322.36956 322.36956 24089.373 24089.373 -2670.5322 -2670.5322 33000 -7506.6886 -7506.6886 -7588.8351 -7588.8351 317.91556 317.91556 24035.805 24035.805 1261.1533 1261.1533 Loop time of 34.358 on 1 procs for 1000 steps with 2000 atoms Performance: 2.515 ns/day, 9.544 hours/ns, 29.105 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.911 | 33.911 | 33.911 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20175 | 0.20175 | 0.20175 | 0.0 | 0.59 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.20001 | 0.20001 | 0.20001 | 0.0 | 0.58 Other | | 0.04558 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630538 ave 630538 max 630538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630538 Ave neighs/atom = 315.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.075892507374, Press = -4.53845983456581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7506.6886 -7506.6886 -7588.8351 -7588.8351 317.91556 317.91556 24035.805 24035.805 1261.1533 1261.1533 34000 -7502.112 -7502.112 -7590.2111 -7590.2111 340.95274 340.95274 24043.641 24043.641 944.33047 944.33047 Loop time of 37.5118 on 1 procs for 1000 steps with 2000 atoms Performance: 2.303 ns/day, 10.420 hours/ns, 26.658 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.114 | 37.114 | 37.114 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076967 | 0.076967 | 0.076967 | 0.0 | 0.21 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.29563 | 0.29563 | 0.29563 | 0.0 | 0.79 Other | | 0.02556 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632192 ave 632192 max 632192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632192 Ave neighs/atom = 316.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.990891428757, Press = -2.65995058835425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7502.112 -7502.112 -7590.2111 -7590.2111 340.95274 340.95274 24043.641 24043.641 944.33047 944.33047 35000 -7504.5108 -7504.5108 -7589.8317 -7589.8317 330.20052 330.20052 24032.256 24032.256 1696.5113 1696.5113 Loop time of 37.3024 on 1 procs for 1000 steps with 2000 atoms Performance: 2.316 ns/day, 10.362 hours/ns, 26.808 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.815 | 36.815 | 36.815 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15671 | 0.15671 | 0.15671 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.29646 | 0.29646 | 0.29646 | 0.0 | 0.79 Other | | 0.03422 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630640 ave 630640 max 630640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630640 Ave neighs/atom = 315.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.013175426626, Press = -1.47109943214057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7504.5108 -7504.5108 -7589.8317 -7589.8317 330.20052 330.20052 24032.256 24032.256 1696.5113 1696.5113 36000 -7499.2218 -7499.2218 -7587.0585 -7587.0585 339.93697 339.93697 24049.741 24049.741 819.33372 819.33372 Loop time of 35.2632 on 1 procs for 1000 steps with 2000 atoms Performance: 2.450 ns/day, 9.795 hours/ns, 28.358 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.794 | 34.794 | 34.794 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15682 | 0.15682 | 0.15682 | 0.0 | 0.44 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.26925 | 0.26925 | 0.26925 | 0.0 | 0.76 Other | | 0.04265 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631816 ave 631816 max 631816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631816 Ave neighs/atom = 315.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.098623209313, Press = -0.4338415660052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7499.2218 -7499.2218 -7587.0585 -7587.0585 339.93697 339.93697 24049.741 24049.741 819.33372 819.33372 37000 -7502.5405 -7502.5405 -7590.2987 -7590.2987 339.63356 339.63356 24079.695 24079.695 -1882.5508 -1882.5508 Loop time of 36.855 on 1 procs for 1000 steps with 2000 atoms Performance: 2.344 ns/day, 10.238 hours/ns, 27.133 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.381 | 36.381 | 36.381 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15116 | 0.15116 | 0.15116 | 0.0 | 0.41 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28792 | 0.28792 | 0.28792 | 0.0 | 0.78 Other | | 0.03503 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631260 ave 631260 max 631260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631260 Ave neighs/atom = 315.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.08145664122, Press = -0.420802719031081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7502.5405 -7502.5405 -7590.2987 -7590.2987 339.63356 339.63356 24079.695 24079.695 -1882.5508 -1882.5508 38000 -7504.1826 -7504.1826 -7588.8684 -7588.8684 327.74255 327.74255 24098.731 24098.731 -3642.7886 -3642.7886 Loop time of 35.1462 on 1 procs for 1000 steps with 2000 atoms Performance: 2.458 ns/day, 9.763 hours/ns, 28.453 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.648 | 34.648 | 34.648 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12925 | 0.12925 | 0.12925 | 0.0 | 0.37 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.30056 | 0.30056 | 0.30056 | 0.0 | 0.86 Other | | 0.06861 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 629208 ave 629208 max 629208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 629208 Ave neighs/atom = 314.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.035880570357, Press = -2.40541161316915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7504.1826 -7504.1826 -7588.8684 -7588.8684 327.74255 327.74255 24098.731 24098.731 -3642.7886 -3642.7886 39000 -7499.5983 -7499.5983 -7586.9182 -7586.9182 337.93695 337.93695 24132.934 24132.934 -5592.0987 -5592.0987 Loop time of 37.1579 on 1 procs for 1000 steps with 2000 atoms Performance: 2.325 ns/day, 10.322 hours/ns, 26.912 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.765 | 36.765 | 36.765 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12118 | 0.12118 | 0.12118 | 0.0 | 0.33 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.25415 | 0.25415 | 0.25415 | 0.0 | 0.68 Other | | 0.01731 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 630424 ave 630424 max 630424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 630424 Ave neighs/atom = 315.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.018541672092, Press = -6.84754104287561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7499.5983 -7499.5983 -7586.9182 -7586.9182 337.93695 337.93695 24132.934 24132.934 -5592.0987 -5592.0987 40000 -7504.446 -7504.446 -7588.5821 -7588.5821 325.61545 325.61545 24050.651 24050.651 361.61799 361.61799 Loop time of 32.598 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.055 hours/ns, 30.677 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.211 | 32.211 | 32.211 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1414 | 0.1414 | 0.1414 | 0.0 | 0.43 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17627 | 0.17627 | 0.17627 | 0.0 | 0.54 Other | | 0.06878 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 627876 ave 627876 max 627876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 627876 Ave neighs/atom = 313.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.13262156893, Press = -3.50429950303632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7504.446 -7504.446 -7588.5821 -7588.5821 325.61545 325.61545 24050.651 24050.651 361.61799 361.61799 41000 -7504.7695 -7504.7695 -7590.8086 -7590.8086 332.98019 332.98019 24031.319 24031.319 1605.6923 1605.6923 Loop time of 27.8917 on 1 procs for 1000 steps with 2000 atoms Performance: 3.098 ns/day, 7.748 hours/ns, 35.853 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.545 | 27.545 | 27.545 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085424 | 0.085424 | 0.085424 | 0.0 | 0.31 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22633 | 0.22633 | 0.22633 | 0.0 | 0.81 Other | | 0.03495 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631104 ave 631104 max 631104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631104 Ave neighs/atom = 315.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.131190864056, Press = -1.96051871005431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7504.7695 -7504.7695 -7590.8086 -7590.8086 332.98019 332.98019 24031.319 24031.319 1605.6923 1605.6923 42000 -7502.825 -7502.825 -7590.5276 -7590.5276 339.41822 339.41822 24034.511 24034.511 1584.1594 1584.1594 Loop time of 28.1362 on 1 procs for 1000 steps with 2000 atoms Performance: 3.071 ns/day, 7.816 hours/ns, 35.541 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.704 | 27.704 | 27.704 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12856 | 0.12856 | 0.12856 | 0.0 | 0.46 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.27395 | 0.27395 | 0.27395 | 0.0 | 0.97 Other | | 0.02962 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 632296 ave 632296 max 632296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 632296 Ave neighs/atom = 316.148 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.113003007215, Press = -0.600137769856615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.808 | 5.808 | 5.808 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7502.825 -7502.825 -7590.5276 -7590.5276 339.41822 339.41822 24034.511 24034.511 1584.1594 1584.1594 43000 -7504.0909 -7504.0909 -7586.659 -7586.659 319.54698 319.54698 24050.37 24050.37 708.43272 708.43272 Loop time of 33.8573 on 1 procs for 1000 steps with 2000 atoms Performance: 2.552 ns/day, 9.405 hours/ns, 29.536 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.536 | 33.536 | 33.536 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087099 | 0.087099 | 0.087099 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19632 | 0.19632 | 0.19632 | 0.0 | 0.58 Other | | 0.03744 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 631128 ave 631128 max 631128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 631128 Ave neighs/atom = 315.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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