# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.164849452674389*${_u_distance} variable latticeconst_converted equal 3.164849452674389*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16484945267439 Lattice spacing in x,y,z = 3.16485 3.16485 3.16485 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.6485 31.6485 31.6485) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000277042 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001_W__MO_621445647666_000 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31699.9931408946 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*1*${_u_distance}) variable V0_metal equal 31699.9931408946/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31699.9931408946*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31699.9931408946 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.8925 ghost atom cutoff = 9.8925 binsize = 4.94625, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.8925 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.423 | 5.423 | 5.423 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17439.073 -17439.073 -17519.988 -17519.988 313.15 313.15 31699.993 31699.993 2726.4094 2726.4094 1000 -17357.357 -17357.357 -17436.322 -17436.322 305.60297 305.60297 31784.126 31784.126 3543.656 3543.656 Loop time of 30.7578 on 1 procs for 1000 steps with 2000 atoms Performance: 2.809 ns/day, 8.544 hours/ns, 32.512 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.434 | 30.434 | 30.434 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 0.33 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14706 | 0.14706 | 0.14706 | 0.0 | 0.48 Other | | 0.07375 | | | 0.24 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: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17357.357 -17357.357 -17436.322 -17436.322 305.60297 305.60297 31784.126 31784.126 3543.656 3543.656 2000 -17355.777 -17355.777 -17432.928 -17432.928 298.58109 298.58109 31842.382 31842.382 -2079.2021 -2079.2021 Loop time of 35.2206 on 1 procs for 1000 steps with 2000 atoms Performance: 2.453 ns/day, 9.783 hours/ns, 28.393 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.839 | 34.839 | 34.839 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12243 | 0.12243 | 0.12243 | 0.0 | 0.35 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.24597 | 0.24597 | 0.24597 | 0.0 | 0.70 Other | | 0.01353 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517224 ave 517224 max 517224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517224 Ave neighs/atom = 258.612 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17355.777 -17355.777 -17432.928 -17432.928 298.58109 298.58109 31842.382 31842.382 -2079.2021 -2079.2021 3000 -17359.852 -17359.852 -17443.875 -17443.875 325.17572 325.17572 31834.844 31834.844 -2386.6895 -2386.6895 Loop time of 35.6568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.423 ns/day, 9.905 hours/ns, 28.045 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.145 | 35.145 | 35.145 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17256 | 0.17256 | 0.17256 | 0.0 | 0.48 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.28597 | 0.28597 | 0.28597 | 0.0 | 0.80 Other | | 0.05345 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517128 ave 517128 max 517128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517128 Ave neighs/atom = 258.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17359.852 -17359.852 -17443.875 -17443.875 325.17572 325.17572 31834.844 31834.844 -2386.6895 -2386.6895 4000 -17355.558 -17355.558 -17438.88 -17438.88 322.46567 322.46567 31811.128 31811.128 462.02001 462.02001 Loop time of 35.2032 on 1 procs for 1000 steps with 2000 atoms Performance: 2.454 ns/day, 9.779 hours/ns, 28.406 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.841 | 34.841 | 34.841 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12244 | 0.12244 | 0.12244 | 0.0 | 0.35 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2263 | 0.2263 | 0.2263 | 0.0 | 0.64 Other | | 0.01354 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516988 ave 516988 max 516988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516988 Ave neighs/atom = 258.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17355.558 -17355.558 -17438.88 -17438.88 322.46567 322.46567 31811.128 31811.128 462.02001 462.02001 5000 -17357.955 -17357.955 -17435.637 -17435.637 300.63841 300.63841 31814.38 31814.38 462.76389 462.76389 Loop time of 34.9558 on 1 procs for 1000 steps with 2000 atoms Performance: 2.472 ns/day, 9.710 hours/ns, 28.608 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.493 | 34.493 | 34.493 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12209 | 0.12209 | 0.12209 | 0.0 | 0.35 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28666 | 0.28666 | 0.28666 | 0.0 | 0.82 Other | | 0.05352 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517244 ave 517244 max 517244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517244 Ave neighs/atom = 258.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.693570933122, Press = 84.3444520891412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17357.955 -17357.955 -17435.637 -17435.637 300.63841 300.63841 31814.38 31814.38 462.76389 462.76389 6000 -17355.856 -17355.856 -17434.184 -17434.184 303.13835 303.13835 31769.062 31769.062 4835.38 4835.38 Loop time of 35.021 on 1 procs for 1000 steps with 2000 atoms Performance: 2.467 ns/day, 9.728 hours/ns, 28.554 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.584 | 34.584 | 34.584 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12337 | 0.12337 | 0.12337 | 0.0 | 0.35 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25996 | 0.25996 | 0.25996 | 0.0 | 0.74 Other | | 0.05357 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517004 ave 517004 max 517004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517004 Ave neighs/atom = 258.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.651857625285, Press = 30.3303099822127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17355.856 -17355.856 -17434.184 -17434.184 303.13835 303.13835 31769.062 31769.062 4835.38 4835.38 7000 -17360.56 -17360.56 -17440.504 -17440.504 309.391 309.391 31818.103 31818.103 -83.596287 -83.596287 Loop time of 35.5486 on 1 procs for 1000 steps with 2000 atoms Performance: 2.430 ns/day, 9.875 hours/ns, 28.130 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.103 | 35.103 | 35.103 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1224 | 0.1224 | 0.1224 | 0.0 | 0.34 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29015 | 0.29015 | 0.29015 | 0.0 | 0.82 Other | | 0.03347 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517360 ave 517360 max 517360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517360 Ave neighs/atom = 258.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.576683367886, Press = 42.1555373702879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17360.56 -17360.56 -17440.504 -17440.504 309.391 309.391 31818.103 31818.103 -83.596287 -83.596287 8000 -17355.8 -17355.8 -17440.011 -17440.011 325.90293 325.90293 31827.73 31827.73 -802.09415 -802.09415 Loop time of 33.7705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.558 ns/day, 9.381 hours/ns, 29.612 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.505 | 33.505 | 33.505 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10209 | 0.10209 | 0.10209 | 0.0 | 0.30 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.44 Other | | 0.01364 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516936 ave 516936 max 516936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516936 Ave neighs/atom = 258.468 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.456483090441, Press = 5.11728443576676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17355.8 -17355.8 -17440.011 -17440.011 325.90293 325.90293 31827.73 31827.73 -802.09415 -802.09415 9000 -17358.472 -17358.472 -17437.956 -17437.956 307.61072 307.61072 31823.079 31823.079 -688.74104 -688.74104 Loop time of 31.1139 on 1 procs for 1000 steps with 2000 atoms Performance: 2.777 ns/day, 8.643 hours/ns, 32.140 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.769 | 30.769 | 30.769 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.52 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16981 | 0.16981 | 0.16981 | 0.0 | 0.55 Other | | 0.01345 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516962 ave 516962 max 516962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516962 Ave neighs/atom = 258.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.864870817318, Press = 2.74036950986829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17358.472 -17358.472 -17437.956 -17437.956 307.61072 307.61072 31823.079 31823.079 -688.74104 -688.74104 10000 -17354.643 -17354.643 -17439.016 -17439.016 326.53173 326.53173 31822.23 31822.23 -429.84875 -429.84875 Loop time of 30.1502 on 1 procs for 1000 steps with 2000 atoms Performance: 2.866 ns/day, 8.375 hours/ns, 33.167 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.783 | 29.783 | 29.783 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14257 | 0.14257 | 0.14257 | 0.0 | 0.47 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.1711 | 0.1711 | 0.1711 | 0.0 | 0.57 Other | | 0.05369 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517174 ave 517174 max 517174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517174 Ave neighs/atom = 258.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.112623898696, Press = -14.6463401939748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17354.643 -17354.643 -17439.016 -17439.016 326.53173 326.53173 31822.23 31822.23 -429.84875 -429.84875 11000 -17360.045 -17360.045 -17436.576 -17436.576 296.18256 296.18256 31779.339 31779.339 3595.2302 3595.2302 Loop time of 29.4451 on 1 procs for 1000 steps with 2000 atoms Performance: 2.934 ns/day, 8.179 hours/ns, 33.962 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.887 | 28.887 | 28.887 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41187 | 0.41187 | 0.41187 | 0.0 | 1.40 Other | | 0.03376 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517206 ave 517206 max 517206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517206 Ave neighs/atom = 258.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.995127362865, Press = 1.56919419254552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17360.045 -17360.045 -17436.576 -17436.576 296.18256 296.18256 31779.339 31779.339 3595.2302 3595.2302 12000 -17355.427 -17355.427 -17438.687 -17438.687 322.22495 322.22495 31809.585 31809.585 771.07096 771.07096 Loop time of 28.3327 on 1 procs for 1000 steps with 2000 atoms Performance: 3.049 ns/day, 7.870 hours/ns, 35.295 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.017 | 28.017 | 28.017 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.43 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17976 | 0.17976 | 0.17976 | 0.0 | 0.63 Other | | 0.01358 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517306 ave 517306 max 517306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517306 Ave neighs/atom = 258.653 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.94898693904, Press = 9.88849551868706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17355.427 -17355.427 -17438.687 -17438.687 322.22495 322.22495 31809.585 31809.585 771.07096 771.07096 13000 -17359.054 -17359.054 -17438.257 -17438.257 306.5213 306.5213 31854.588 31854.588 -3892.4001 -3892.4001 Loop time of 27.165 on 1 procs for 1000 steps with 2000 atoms Performance: 3.181 ns/day, 7.546 hours/ns, 36.812 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.88 | 26.88 | 26.88 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062678 | 0.062678 | 0.062678 | 0.0 | 0.23 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.19146 | 0.19146 | 0.19146 | 0.0 | 0.70 Other | | 0.03097 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517142 ave 517142 max 517142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517142 Ave neighs/atom = 258.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.884571205457, Press = 3.48183012376467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17359.054 -17359.054 -17438.257 -17438.257 306.5213 306.5213 31854.588 31854.588 -3892.4001 -3892.4001 14000 -17357.036 -17357.036 -17439.758 -17439.758 320.14304 320.14304 31821.129 31821.129 -310.03598 -310.03598 Loop time of 26.3678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.277 ns/day, 7.324 hours/ns, 37.925 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.06 | 26.06 | 26.06 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10253 | 0.10253 | 0.10253 | 0.0 | 0.39 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19183 | 0.19183 | 0.19183 | 0.0 | 0.73 Other | | 0.01364 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516900 ave 516900 max 516900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516900 Ave neighs/atom = 258.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.105084371128, Press = 1.96277133066125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17357.036 -17357.036 -17439.758 -17439.758 320.14304 320.14304 31821.129 31821.129 -310.03598 -310.03598 15000 -17357.358 -17357.358 -17437.871 -17437.871 311.5905 311.5905 31835.027 31835.027 -1691.3074 -1691.3074 Loop time of 26.4585 on 1 procs for 1000 steps with 2000 atoms Performance: 3.265 ns/day, 7.350 hours/ns, 37.795 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.232 | 26.232 | 26.232 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062164 | 0.062164 | 0.062164 | 0.0 | 0.23 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 0.50 Other | | 0.0335 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516954 ave 516954 max 516954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516954 Ave neighs/atom = 258.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.235076847864, Press = 2.36589696295342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17357.358 -17357.358 -17437.871 -17437.871 311.5905 311.5905 31835.027 31835.027 -1691.3074 -1691.3074 16000 -17360.892 -17360.892 -17439.238 -17439.238 303.20765 303.20765 31827.439 31827.439 -1121.5338 -1121.5338 Loop time of 27.3695 on 1 procs for 1000 steps with 2000 atoms Performance: 3.157 ns/day, 7.603 hours/ns, 36.537 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.013 | 27.013 | 27.013 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1206 | 0.1206 | 0.1206 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20197 | 0.20197 | 0.20197 | 0.0 | 0.74 Other | | 0.0335 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517078 ave 517078 max 517078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517078 Ave neighs/atom = 258.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.163281037854, Press = 5.11937526275143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17360.892 -17360.892 -17439.238 -17439.238 303.20765 303.20765 31827.439 31827.439 -1121.5338 -1121.5338 17000 -17356.706 -17356.706 -17438.121 -17438.121 315.08514 315.08514 31829.233 31829.233 -1242.8042 -1242.8042 Loop time of 27.0103 on 1 procs for 1000 steps with 2000 atoms Performance: 3.199 ns/day, 7.503 hours/ns, 37.023 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.743 | 26.743 | 26.743 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082182 | 0.082182 | 0.082182 | 0.0 | 0.30 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17106 | 0.17106 | 0.17106 | 0.0 | 0.63 Other | | 0.01365 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517006 ave 517006 max 517006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517006 Ave neighs/atom = 258.503 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.184733066662, Press = -0.842657367680186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17356.706 -17356.706 -17438.121 -17438.121 315.08514 315.08514 31829.233 31829.233 -1242.8042 -1242.8042 18000 -17357.472 -17357.472 -17435.178 -17435.178 300.7282 300.7282 31825.707 31825.707 -647.37029 -647.37029 Loop time of 25.5222 on 1 procs for 1000 steps with 2000 atoms Performance: 3.385 ns/day, 7.089 hours/ns, 39.182 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.233 | 25.233 | 25.233 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1021 | 0.1021 | 0.1021 | 0.0 | 0.40 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15341 | 0.15341 | 0.15341 | 0.0 | 0.60 Other | | 0.03373 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517134 ave 517134 max 517134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517134 Ave neighs/atom = 258.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.036952536449, Press = -1.49146526423013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17357.472 -17357.472 -17435.178 -17435.178 300.7282 300.7282 31825.707 31825.707 -647.37029 -647.37029 19000 -17358.386 -17358.386 -17440.254 -17440.254 316.83713 316.83713 31789.516 31789.516 2503.3817 2503.3817 Loop time of 24.5155 on 1 procs for 1000 steps with 2000 atoms Performance: 3.524 ns/day, 6.810 hours/ns, 40.791 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.268 | 24.268 | 24.268 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041518 | 0.041518 | 0.041518 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19248 | 0.19248 | 0.19248 | 0.0 | 0.79 Other | | 0.01357 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517176 ave 517176 max 517176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517176 Ave neighs/atom = 258.588 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.176067381419, Press = -1.57361918401017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17358.386 -17358.386 -17440.254 -17440.254 316.83713 316.83713 31789.516 31789.516 2503.3817 2503.3817 20000 -17356.808 -17356.808 -17437.397 -17437.397 311.8878 311.8878 31825.496 31825.496 -660.28143 -660.28143 Loop time of 24.4668 on 1 procs for 1000 steps with 2000 atoms Performance: 3.531 ns/day, 6.796 hours/ns, 40.872 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.14 | 24.14 | 24.14 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10181 | 0.10181 | 0.10181 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21173 | 0.21173 | 0.21173 | 0.0 | 0.87 Other | | 0.0135 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517124 ave 517124 max 517124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517124 Ave neighs/atom = 258.562 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.244263849856, Press = 1.60319415943989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17356.808 -17356.808 -17437.397 -17437.397 311.8878 311.8878 31825.496 31825.496 -660.28143 -660.28143 21000 -17355.339 -17355.339 -17438.48 -17438.48 321.76582 321.76582 31843.936 31843.936 -2577.0973 -2577.0973 Loop time of 22.7946 on 1 procs for 1000 steps with 2000 atoms Performance: 3.790 ns/day, 6.332 hours/ns, 43.870 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.476 | 22.476 | 22.476 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081835 | 0.081835 | 0.081835 | 0.0 | 0.36 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.22315 | 0.22315 | 0.22315 | 0.0 | 0.98 Other | | 0.01372 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517194 ave 517194 max 517194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517194 Ave neighs/atom = 258.597 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.271537260863, Press = 2.95863655156508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17355.339 -17355.339 -17438.48 -17438.48 321.76582 321.76582 31843.936 31843.936 -2577.0973 -2577.0973 22000 -17358.956 -17358.956 -17439.774 -17439.774 312.77452 312.77452 31851.39 31851.39 -3433.2545 -3433.2545 Loop time of 23.2586 on 1 procs for 1000 steps with 2000 atoms Performance: 3.715 ns/day, 6.461 hours/ns, 42.995 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.011 | 23.011 | 23.011 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081785 | 0.081785 | 0.081785 | 0.0 | 0.35 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 0.65 Other | | 0.01353 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516998 ave 516998 max 516998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516998 Ave neighs/atom = 258.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.239247690502, Press = 1.19882129691764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17358.956 -17358.956 -17439.774 -17439.774 312.77452 312.77452 31851.39 31851.39 -3433.2545 -3433.2545 23000 -17359.701 -17359.701 -17436.412 -17436.412 296.87903 296.87903 31830.596 31830.596 -1237.2025 -1237.2025 Loop time of 23.0476 on 1 procs for 1000 steps with 2000 atoms Performance: 3.749 ns/day, 6.402 hours/ns, 43.388 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.799 | 22.799 | 22.799 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082216 | 0.082216 | 0.082216 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13255 | 0.13255 | 0.13255 | 0.0 | 0.58 Other | | 0.03369 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516950 ave 516950 max 516950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516950 Ave neighs/atom = 258.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.07876590105, Press = -3.88105763739603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17359.701 -17359.701 -17436.412 -17436.412 296.87903 296.87903 31830.596 31830.596 -1237.2025 -1237.2025 24000 -17356.848 -17356.848 -17439.473 -17439.473 319.76751 319.76751 31797.791 31797.791 1847.3338 1847.3338 Loop time of 22.2363 on 1 procs for 1000 steps with 2000 atoms Performance: 3.886 ns/day, 6.177 hours/ns, 44.972 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22 | 22 | 22 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041843 | 0.041843 | 0.041843 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16126 | 0.16126 | 0.16126 | 0.0 | 0.73 Other | | 0.03339 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516996 ave 516996 max 516996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516996 Ave neighs/atom = 258.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.102089095897, Press = 0.747094153266363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17356.848 -17356.848 -17439.473 -17439.473 319.76751 319.76751 31797.791 31797.791 1847.3338 1847.3338 25000 -17363.32 -17363.32 -17442.411 -17442.411 306.08705 306.08705 31808.996 31808.996 5.5727554 5.5727554 Loop time of 22.9932 on 1 procs for 1000 steps with 2000 atoms Performance: 3.758 ns/day, 6.387 hours/ns, 43.491 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.787 | 22.787 | 22.787 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061655 | 0.061655 | 0.061655 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13143 | 0.13143 | 0.13143 | 0.0 | 0.57 Other | | 0.01347 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517200 ave 517200 max 517200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517200 Ave neighs/atom = 258.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.964412988624, Press = 1.58279058835816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17363.32 -17363.32 -17442.411 -17442.411 306.08705 306.08705 31808.996 31808.996 5.5727554 5.5727554 26000 -17356.81 -17356.81 -17436.323 -17436.323 307.72523 307.72523 31844.979 31844.979 -2515.167 -2515.167 Loop time of 22.6472 on 1 procs for 1000 steps with 2000 atoms Performance: 3.815 ns/day, 6.291 hours/ns, 44.156 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.361 | 22.361 | 22.361 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10118 | 0.10118 | 0.10118 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17168 | 0.17168 | 0.17168 | 0.0 | 0.76 Other | | 0.01323 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517114 ave 517114 max 517114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517114 Ave neighs/atom = 258.557 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.917651554801, Press = 1.34747847953265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17356.81 -17356.81 -17436.323 -17436.323 307.72523 307.72523 31844.979 31844.979 -2515.167 -2515.167 27000 -17357.508 -17357.508 -17437.71 -17437.71 310.3918 310.3918 31832.019 31832.019 -1227.3018 -1227.3018 Loop time of 27.7485 on 1 procs for 1000 steps with 2000 atoms Performance: 3.114 ns/day, 7.708 hours/ns, 36.038 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.4 | 27.4 | 27.4 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091809 | 0.091809 | 0.091809 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24274 | 0.24274 | 0.24274 | 0.0 | 0.87 Other | | 0.01344 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517088 ave 517088 max 517088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517088 Ave neighs/atom = 258.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.019205332823, Press = -1.05039610721199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17357.508 -17357.508 -17437.71 -17437.71 310.3918 310.3918 31832.019 31832.019 -1227.3018 -1227.3018 28000 -17352.539 -17352.539 -17439.859 -17439.859 337.93972 337.93972 31807.522 31807.522 953.7114 953.7114 Loop time of 27.6706 on 1 procs for 1000 steps with 2000 atoms Performance: 3.122 ns/day, 7.686 hours/ns, 36.139 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.313 | 27.313 | 27.313 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081856 | 0.081856 | 0.081856 | 0.0 | 0.30 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24248 | 0.24248 | 0.24248 | 0.0 | 0.88 Other | | 0.03349 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517106 ave 517106 max 517106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517106 Ave neighs/atom = 258.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.156664743231, Press = -1.88696594471033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17352.539 -17352.539 -17439.859 -17439.859 337.93972 337.93972 31807.522 31807.522 953.7114 953.7114 29000 -17359.492 -17359.492 -17438.948 -17438.948 307.5032 307.5032 31774.664 31774.664 3825.1978 3825.1978 Loop time of 28.5928 on 1 procs for 1000 steps with 2000 atoms Performance: 3.022 ns/day, 7.942 hours/ns, 34.974 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.244 | 28.244 | 28.244 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13203 | 0.13203 | 0.13203 | 0.0 | 0.46 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.16294 | 0.16294 | 0.16294 | 0.0 | 0.57 Other | | 0.0537 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517104 ave 517104 max 517104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517104 Ave neighs/atom = 258.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.260639440495, Press = 1.38842868186923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17359.492 -17359.492 -17438.948 -17438.948 307.5032 307.5032 31774.664 31774.664 3825.1978 3825.1978 30000 -17355.968 -17355.968 -17436.615 -17436.615 312.11379 312.11379 31807.885 31807.885 1027.3854 1027.3854 Loop time of 28.4792 on 1 procs for 1000 steps with 2000 atoms Performance: 3.034 ns/day, 7.911 hours/ns, 35.113 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.193 | 28.193 | 28.193 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10152 | 0.10152 | 0.10152 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17133 | 0.17133 | 0.17133 | 0.0 | 0.60 Other | | 0.0136 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517250 ave 517250 max 517250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517250 Ave neighs/atom = 258.625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.236741522102, Press = 0.895741025325819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17355.968 -17355.968 -17436.615 -17436.615 312.11379 312.11379 31807.885 31807.885 1027.3854 1027.3854 31000 -17360.244 -17360.244 -17440.043 -17440.043 308.82978 308.82978 31816.816 31816.816 -222.65338 -222.65338 Loop time of 32.0951 on 1 procs for 1000 steps with 2000 atoms Performance: 2.692 ns/day, 8.915 hours/ns, 31.157 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.73 | 31.73 | 31.73 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12168 | 0.12168 | 0.12168 | 0.0 | 0.38 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2099 | 0.2099 | 0.2099 | 0.0 | 0.65 Other | | 0.03348 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517164 ave 517164 max 517164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517164 Ave neighs/atom = 258.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.2058057084, Press = 1.36549500794025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17360.244 -17360.244 -17440.043 -17440.043 308.82978 308.82978 31816.816 31816.816 -222.65338 -222.65338 32000 -17355.271 -17355.271 -17435.21 -17435.21 309.37347 309.37347 31814.95 31814.95 350.03514 350.03514 Loop time of 32.8117 on 1 procs for 1000 steps with 2000 atoms Performance: 2.633 ns/day, 9.114 hours/ns, 30.477 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.506 | 32.506 | 32.506 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10167 | 0.10167 | 0.10167 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.1906 | 0.1906 | 0.1906 | 0.0 | 0.58 Other | | 0.01358 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517246 ave 517246 max 517246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517246 Ave neighs/atom = 258.623 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.192281733633, Press = 0.845201189447977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17355.271 -17355.271 -17435.21 -17435.21 309.37347 309.37347 31814.95 31814.95 350.03514 350.03514 33000 -17359.374 -17359.374 -17440.969 -17440.969 315.78365 315.78365 31831.379 31831.379 -1751.4121 -1751.4121 Loop time of 31.8438 on 1 procs for 1000 steps with 2000 atoms Performance: 2.713 ns/day, 8.845 hours/ns, 31.403 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.477 | 31.477 | 31.477 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18139 | 0.18139 | 0.18139 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17171 | 0.17171 | 0.17171 | 0.0 | 0.54 Other | | 0.01346 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517364 ave 517364 max 517364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517364 Ave neighs/atom = 258.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.177541081167, Press = -0.607486677659339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17359.374 -17359.374 -17440.969 -17440.969 315.78365 315.78365 31831.379 31831.379 -1751.4121 -1751.4121 34000 -17355.351 -17355.351 -17440.9 -17440.9 331.0846 331.0846 31790.638 31790.638 2421.2935 2421.2935 Loop time of 31.2332 on 1 procs for 1000 steps with 2000 atoms Performance: 2.766 ns/day, 8.676 hours/ns, 32.017 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.967 | 30.967 | 30.967 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12195 | 0.12195 | 0.12195 | 0.0 | 0.39 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13055 | 0.13055 | 0.13055 | 0.0 | 0.42 Other | | 0.01329 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517000 ave 517000 max 517000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517000 Ave neighs/atom = 258.5 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.147056674327, Press = -1.36404076718777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17355.351 -17355.351 -17440.9 -17440.9 331.0846 331.0846 31790.638 31790.638 2421.2935 2421.2935 35000 -17360.15 -17360.15 -17440.785 -17440.785 312.06929 312.06929 31773.131 31773.131 3877.0325 3877.0325 Loop time of 31.2773 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.688 hours/ns, 31.972 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.011 | 31.011 | 31.011 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12192 | 0.12192 | 0.12192 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.35 Other | | 0.03349 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517116 ave 517116 max 517116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517116 Ave neighs/atom = 258.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.111738873332, Press = 0.525637151972282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17360.15 -17360.15 -17440.785 -17440.785 312.06929 312.06929 31773.131 31773.131 3877.0325 3877.0325 36000 -17357.624 -17357.624 -17439.616 -17439.616 317.31812 317.31812 31814.542 31814.542 18.986581 18.986581 Loop time of 31.9069 on 1 procs for 1000 steps with 2000 atoms Performance: 2.708 ns/day, 8.863 hours/ns, 31.341 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.562 | 31.562 | 31.562 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11166 | 0.11166 | 0.11166 | 0.0 | 0.35 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21968 | 0.21968 | 0.21968 | 0.0 | 0.69 Other | | 0.01348 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517160 ave 517160 max 517160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517160 Ave neighs/atom = 258.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.11326690759, Press = 1.14803872714576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17357.624 -17357.624 -17439.616 -17439.616 317.31812 317.31812 31814.542 31814.542 18.986581 18.986581 37000 -17357.655 -17357.655 -17437.19 -17437.19 307.81029 307.81029 31821.312 31821.312 -521.75075 -521.75075 Loop time of 31.288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.691 hours/ns, 31.961 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.028 | 31.028 | 31.028 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096752 | 0.096752 | 0.096752 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14969 | 0.14969 | 0.14969 | 0.0 | 0.48 Other | | 0.01362 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517064 ave 517064 max 517064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517064 Ave neighs/atom = 258.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.087245753404, Press = 0.618638581215686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17357.655 -17357.655 -17437.19 -17437.19 307.81029 307.81029 31821.312 31821.312 -521.75075 -521.75075 38000 -17357.395 -17357.395 -17441.528 -17441.528 325.60449 325.60449 31820.259 31820.259 -600.28054 -600.28054 Loop time of 31.6552 on 1 procs for 1000 steps with 2000 atoms Performance: 2.729 ns/day, 8.793 hours/ns, 31.590 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.159 | 31.159 | 31.159 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10174 | 0.10174 | 0.10174 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.30113 | 0.30113 | 0.30113 | 0.0 | 0.95 Other | | 0.09351 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517188 ave 517188 max 517188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517188 Ave neighs/atom = 258.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.14506245567, Press = -0.215056905441312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17357.395 -17357.395 -17441.528 -17441.528 325.60449 325.60449 31820.259 31820.259 -600.28054 -600.28054 39000 -17355.094 -17355.094 -17437.424 -17437.424 318.62744 318.62744 31811.529 31811.529 537.93398 537.93398 Loop time of 31.5723 on 1 procs for 1000 steps with 2000 atoms Performance: 2.737 ns/day, 8.770 hours/ns, 31.673 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.268 | 31.268 | 31.268 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061444 | 0.061444 | 0.061444 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20924 | 0.20924 | 0.20924 | 0.0 | 0.66 Other | | 0.03325 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517116 ave 517116 max 517116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517116 Ave neighs/atom = 258.558 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.139731133824, Press = -1.22792692304817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17355.094 -17355.094 -17437.424 -17437.424 318.62744 318.62744 31811.529 31811.529 537.93398 537.93398 40000 -17356.43 -17356.43 -17438.392 -17438.392 317.20052 317.20052 31767.623 31767.623 4756.1125 4756.1125 Loop time of 35.2745 on 1 procs for 1000 steps with 2000 atoms Performance: 2.449 ns/day, 9.798 hours/ns, 28.349 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.841 | 34.841 | 34.841 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16189 | 0.16189 | 0.16189 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24845 | 0.24845 | 0.24845 | 0.0 | 0.70 Other | | 0.02335 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517170 ave 517170 max 517170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517170 Ave neighs/atom = 258.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.186136697009, Press = 0.315744844981606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17356.43 -17356.43 -17438.392 -17438.392 317.20052 317.20052 31767.623 31767.623 4756.1125 4756.1125 41000 -17356.654 -17356.654 -17435.488 -17435.488 305.09314 305.09314 31816.756 31816.756 173.56408 173.56408 Loop time of 35.6538 on 1 procs for 1000 steps with 2000 atoms Performance: 2.423 ns/day, 9.904 hours/ns, 28.047 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.221 | 35.221 | 35.221 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1016 | 0.1016 | 0.1016 | 0.0 | 0.28 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.2778 | 0.2778 | 0.2778 | 0.0 | 0.78 Other | | 0.05332 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517324 ave 517324 max 517324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517324 Ave neighs/atom = 258.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.18386518357, Press = 1.43776755600966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17356.654 -17356.654 -17435.488 -17435.488 305.09314 305.09314 31816.756 31816.756 173.56408 173.56408 42000 -17357.712 -17357.712 -17439.221 -17439.221 315.44823 315.44823 31835.346 31835.346 -1945.0363 -1945.0363 Loop time of 33.5892 on 1 procs for 1000 steps with 2000 atoms Performance: 2.572 ns/day, 9.330 hours/ns, 29.771 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.176 | 33.176 | 33.176 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22818 | 0.22818 | 0.22818 | 0.0 | 0.68 Other | | 0.03336 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517076 ave 517076 max 517076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517076 Ave neighs/atom = 258.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.279344474544, Press = 0.250299163987715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17357.712 -17357.712 -17439.221 -17439.221 315.44823 315.44823 31835.346 31835.346 -1945.0363 -1945.0363 43000 -17353.986 -17353.986 -17436.009 -17436.009 317.43785 317.43785 31830.488 31830.488 -991.71489 -991.71489 Loop time of 33.9846 on 1 procs for 1000 steps with 2000 atoms Performance: 2.542 ns/day, 9.440 hours/ns, 29.425 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.583 | 33.583 | 33.583 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061166 | 0.061166 | 0.061166 | 0.0 | 0.18 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32711 | 0.32711 | 0.32711 | 0.0 | 0.96 Other | | 0.01316 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517028 ave 517028 max 517028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517028 Ave neighs/atom = 258.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.326445972521, Press = -0.00246788181296784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17353.986 -17353.986 -17436.009 -17436.009 317.43785 317.43785 31830.488 31830.488 -991.71489 -991.71489 44000 -17358.854 -17358.854 -17438.589 -17438.589 308.58219 308.58219 31817.956 31817.956 -206.15183 -206.15183 Loop time of 32.7721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.636 ns/day, 9.103 hours/ns, 30.514 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.353 | 32.353 | 32.353 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16396 | 0.16396 | 0.16396 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.2219 | 0.2219 | 0.2219 | 0.0 | 0.68 Other | | 0.03325 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517192 ave 517192 max 517192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517192 Ave neighs/atom = 258.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.402475171595, Press = 0.90131619111607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17358.854 -17358.854 -17438.589 -17438.589 308.58219 308.58219 31817.956 31817.956 -206.15183 -206.15183 45000 -17355.399 -17355.399 -17436.719 -17436.719 314.71586 314.71586 31805.122 31805.122 1179.968 1179.968 Loop time of 32.4881 on 1 procs for 1000 steps with 2000 atoms Performance: 2.659 ns/day, 9.024 hours/ns, 30.781 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.146 | 32.146 | 32.146 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081402 | 0.081402 | 0.081402 | 0.0 | 0.25 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.20773 | 0.20773 | 0.20773 | 0.0 | 0.64 Other | | 0.05332 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517038 ave 517038 max 517038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517038 Ave neighs/atom = 258.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.434188003734, Press = 0.575236568089559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17355.399 -17355.399 -17436.719 -17436.719 314.71586 314.71586 31805.122 31805.122 1179.968 1179.968 46000 -17357.948 -17357.948 -17438.847 -17438.847 313.08752 313.08752 31826.649 31826.649 -1076.9414 -1076.9414 Loop time of 32.9969 on 1 procs for 1000 steps with 2000 atoms Performance: 2.618 ns/day, 9.166 hours/ns, 30.306 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.654 | 32.654 | 32.654 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10145 | 0.10145 | 0.10145 | 0.0 | 0.31 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18844 | 0.18844 | 0.18844 | 0.0 | 0.57 Other | | 0.05333 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517304 ave 517304 max 517304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517304 Ave neighs/atom = 258.652 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.466524587948, Press = -0.661092675476374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17357.948 -17357.948 -17438.847 -17438.847 313.08752 313.08752 31826.649 31826.649 -1076.9414 -1076.9414 47000 -17354.043 -17354.043 -17437.341 -17437.341 322.37076 322.37076 31790.375 31790.375 2722.3587 2722.3587 Loop time of 30.6728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.817 ns/day, 8.520 hours/ns, 32.602 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.391 | 30.391 | 30.391 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061059 | 0.061059 | 0.061059 | 0.0 | 0.20 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16722 | 0.16722 | 0.16722 | 0.0 | 0.55 Other | | 0.0531 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517074 ave 517074 max 517074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517074 Ave neighs/atom = 258.537 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.560105384493, Press = -0.742730274957273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17354.043 -17354.043 -17437.341 -17437.341 322.37076 322.37076 31790.375 31790.375 2722.3587 2722.3587 48000 -17356.766 -17356.766 -17436.674 -17436.674 309.2534 309.2534 31782.364 31782.364 3503.9779 3503.9779 Loop time of 29.4333 on 1 procs for 1000 steps with 2000 atoms Performance: 2.935 ns/day, 8.176 hours/ns, 33.975 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.022 | 29.022 | 29.022 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060952 | 0.060952 | 0.060952 | 0.0 | 0.21 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29748 | 0.29748 | 0.29748 | 0.0 | 1.01 Other | | 0.05313 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517198 ave 517198 max 517198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517198 Ave neighs/atom = 258.599 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.581047614111, Press = 0.474972090005827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17356.766 -17356.766 -17436.674 -17436.674 309.2534 309.2534 31782.364 31782.364 3503.9779 3503.9779 49000 -17361.234 -17361.234 -17438.638 -17438.638 299.55851 299.55851 31818.497 31818.497 -378.92478 -378.92478 Loop time of 29.5326 on 1 procs for 1000 steps with 2000 atoms Performance: 2.926 ns/day, 8.204 hours/ns, 33.861 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.231 | 29.231 | 29.231 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06151 | 0.06151 | 0.06151 | 0.0 | 0.21 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.22707 | 0.22707 | 0.22707 | 0.0 | 0.77 Other | | 0.01298 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517272 ave 517272 max 517272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517272 Ave neighs/atom = 258.636 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.574700120894, Press = 0.998957441042426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17361.234 -17361.234 -17438.638 -17438.638 299.55851 299.55851 31818.497 31818.497 -378.92478 -378.92478 50000 -17356.528 -17356.528 -17435.391 -17435.391 305.21006 305.21006 31822.859 31822.859 -255.28413 -255.28413 Loop time of 27.0911 on 1 procs for 1000 steps with 2000 atoms Performance: 3.189 ns/day, 7.525 hours/ns, 36.912 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.75 | 26.75 | 26.75 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13072 | 0.13072 | 0.13072 | 0.0 | 0.48 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17678 | 0.17678 | 0.17678 | 0.0 | 0.65 Other | | 0.03318 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517110 ave 517110 max 517110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517110 Ave neighs/atom = 258.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.540062284226, Press = 0.719893609897891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17356.528 -17356.528 -17435.391 -17435.391 305.21006 305.21006 31822.859 31822.859 -255.28413 -255.28413 51000 -17361.002 -17361.002 -17438.744 -17438.744 300.87088 300.87088 31833.519 31833.519 -1719.3312 -1719.3312 Loop time of 28.2233 on 1 procs for 1000 steps with 2000 atoms Performance: 3.061 ns/day, 7.840 hours/ns, 35.432 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.911 | 27.911 | 27.911 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080826 | 0.080826 | 0.080826 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20755 | 0.20755 | 0.20755 | 0.0 | 0.74 Other | | 0.02402 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517046 ave 517046 max 517046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517046 Ave neighs/atom = 258.523 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.507098663053, Press = -0.463329066342785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17361.002 -17361.002 -17438.744 -17438.744 300.87088 300.87088 31833.519 31833.519 -1719.3312 -1719.3312 52000 -17358.769 -17358.769 -17438.122 -17438.122 307.10499 307.10499 31802.966 31802.966 1219.4254 1219.4254 Loop time of 28.0614 on 1 procs for 1000 steps with 2000 atoms Performance: 3.079 ns/day, 7.795 hours/ns, 35.636 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.695 | 27.695 | 27.695 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.40 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1866 | 0.1866 | 0.1866 | 0.0 | 0.66 Other | | 0.06874 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516988 ave 516988 max 516988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516988 Ave neighs/atom = 258.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.514865323771, Press = 0.574838030089986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17358.769 -17358.769 -17438.122 -17438.122 307.10499 307.10499 31802.966 31802.966 1219.4254 1219.4254 53000 -17357.082 -17357.082 -17436.849 -17436.849 308.70782 308.70782 31821.855 31821.855 -367.25729 -367.25729 Loop time of 31.2908 on 1 procs for 1000 steps with 2000 atoms Performance: 2.761 ns/day, 8.692 hours/ns, 31.958 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.85 | 30.85 | 30.85 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080307 | 0.080307 | 0.080307 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30745 | 0.30745 | 0.30745 | 0.0 | 0.98 Other | | 0.05308 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517174 ave 517174 max 517174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517174 Ave neighs/atom = 258.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.53172191054, Press = 1.11785938274953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17357.082 -17357.082 -17436.849 -17436.849 308.70782 308.70782 31821.855 31821.855 -367.25729 -367.25729 54000 -17358.423 -17358.423 -17439.717 -17439.717 314.61697 314.61697 31869.248 31869.248 -5130.3237 -5130.3237 Loop time of 31.9796 on 1 procs for 1000 steps with 2000 atoms Performance: 2.702 ns/day, 8.883 hours/ns, 31.270 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.627 | 31.627 | 31.627 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11251 | 0.11251 | 0.11251 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1871 | 0.1871 | 0.1871 | 0.0 | 0.59 Other | | 0.05306 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517160 ave 517160 max 517160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517160 Ave neighs/atom = 258.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.542514680595, Press = 0.548694514852092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17358.423 -17358.423 -17439.717 -17439.717 314.61697 314.61697 31869.248 31869.248 -5130.3237 -5130.3237 55000 -17358.591 -17358.591 -17439.525 -17439.525 313.22311 313.22311 31835.099 31835.099 -1843.3117 -1843.3117 Loop time of 31.7409 on 1 procs for 1000 steps with 2000 atoms Performance: 2.722 ns/day, 8.817 hours/ns, 31.505 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.334 | 31.334 | 31.334 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040442 | 0.040442 | 0.040442 | 0.0 | 0.13 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33296 | 0.33296 | 0.33296 | 0.0 | 1.05 Other | | 0.03308 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516908 ave 516908 max 516908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516908 Ave neighs/atom = 258.454 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.565477238964, Press = -0.439143660477919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17358.591 -17358.591 -17439.525 -17439.525 313.22311 313.22311 31835.099 31835.099 -1843.3117 -1843.3117 56000 -17355.557 -17355.557 -17437.931 -17437.931 318.7953 318.7953 31794.986 31794.986 2135.7001 2135.7001 Loop time of 32.702 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.084 hours/ns, 30.579 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.352 | 32.352 | 32.352 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12084 | 0.12084 | 0.12084 | 0.0 | 0.37 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.21635 | 0.21635 | 0.21635 | 0.0 | 0.66 Other | | 0.01313 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516980 ave 516980 max 516980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516980 Ave neighs/atom = 258.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.610685250247, Press = -0.916376357113415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17355.557 -17355.557 -17437.931 -17437.931 318.7953 318.7953 31794.986 31794.986 2135.7001 2135.7001 57000 -17357.569 -17357.569 -17440.362 -17440.362 320.41721 320.41721 31809.959 31809.959 511.07476 511.07476 Loop time of 31.1125 on 1 procs for 1000 steps with 2000 atoms Performance: 2.777 ns/day, 8.642 hours/ns, 32.141 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.745 | 30.745 | 30.745 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10157 | 0.10157 | 0.10157 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23262 | 0.23262 | 0.23262 | 0.0 | 0.75 Other | | 0.03305 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517260 ave 517260 max 517260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517260 Ave neighs/atom = 258.63 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.648282300843, Press = 0.301178909549803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17357.569 -17357.569 -17440.362 -17440.362 320.41721 320.41721 31809.959 31809.959 511.07476 511.07476 58000 -17357.958 -17357.958 -17439.295 -17439.295 314.78266 314.78266 31812.083 31812.083 398.26532 398.26532 Loop time of 31.4476 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.735 hours/ns, 31.799 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.047 | 31.047 | 31.047 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.32 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28693 | 0.28693 | 0.28693 | 0.0 | 0.91 Other | | 0.01318 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516984 ave 516984 max 516984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516984 Ave neighs/atom = 258.492 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.600175297899, Press = 0.057607016576817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17357.958 -17357.958 -17439.295 -17439.295 314.78266 314.78266 31812.083 31812.083 398.26532 398.26532 59000 -17359.574 -17359.574 -17439.657 -17439.657 309.93172 309.93172 31808.422 31808.422 591.67391 591.67391 Loop time of 30.778 on 1 procs for 1000 steps with 2000 atoms Performance: 2.807 ns/day, 8.549 hours/ns, 32.491 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.489 | 30.489 | 30.489 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040197 | 0.040197 | 0.040197 | 0.0 | 0.13 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1959 | 0.1959 | 0.1959 | 0.0 | 0.64 Other | | 0.05317 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517044 ave 517044 max 517044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517044 Ave neighs/atom = 258.522 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.605856795603, Press = 0.225357631204922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17359.574 -17359.574 -17439.657 -17439.657 309.93172 309.93172 31808.422 31808.422 591.67391 591.67391 60000 -17355.759 -17355.759 -17436.817 -17436.817 313.70323 313.70323 31825.83 31825.83 -545.3372 -545.3372 Loop time of 30.3626 on 1 procs for 1000 steps with 2000 atoms Performance: 2.846 ns/day, 8.434 hours/ns, 32.935 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.062 | 30.062 | 30.062 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080571 | 0.080571 | 0.080571 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18685 | 0.18685 | 0.18685 | 0.0 | 0.62 Other | | 0.03295 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517032 ave 517032 max 517032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517032 Ave neighs/atom = 258.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.64802315154, Press = 1.41585889895889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17355.759 -17355.759 -17436.817 -17436.817 313.70323 313.70323 31825.83 31825.83 -545.3372 -545.3372 61000 -17359.124 -17359.124 -17438.364 -17438.364 306.66398 306.66398 31850.775 31850.775 -3309.8829 -3309.8829 Loop time of 29.6662 on 1 procs for 1000 steps with 2000 atoms Performance: 2.912 ns/day, 8.241 hours/ns, 33.708 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.216 | 29.216 | 29.216 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14052 | 0.14052 | 0.14052 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29649 | 0.29649 | 0.29649 | 0.0 | 1.00 Other | | 0.01303 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517060 ave 517060 max 517060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517060 Ave neighs/atom = 258.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.689066432679, Press = 0.349738139484758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17359.124 -17359.124 -17438.364 -17438.364 306.66398 306.66398 31850.775 31850.775 -3309.8829 -3309.8829 62000 -17356.515 -17356.515 -17437.456 -17437.456 313.25036 313.25036 31832.14 31832.14 -1318.9008 -1318.9008 Loop time of 29.1925 on 1 procs for 1000 steps with 2000 atoms Performance: 2.960 ns/day, 8.109 hours/ns, 34.255 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.953 | 28.953 | 28.953 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040489 | 0.040489 | 0.040489 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14613 | 0.14613 | 0.14613 | 0.0 | 0.50 Other | | 0.05302 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517006 ave 517006 max 517006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517006 Ave neighs/atom = 258.503 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.699196054171, Press = 0.220499462938709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17356.515 -17356.515 -17437.456 -17437.456 313.25036 313.25036 31832.14 31832.14 -1318.9008 -1318.9008 63000 -17360.392 -17360.392 -17440.231 -17440.231 308.98834 308.98834 31804.338 31804.338 932.11084 932.11084 Loop time of 29.841 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.289 hours/ns, 33.511 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.391 | 29.391 | 29.391 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12052 | 0.12052 | 0.12052 | 0.0 | 0.40 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27645 | 0.27645 | 0.27645 | 0.0 | 0.93 Other | | 0.05315 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516936 ave 516936 max 516936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516936 Ave neighs/atom = 258.468 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.705912939818, Press = -0.437390044389032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17360.392 -17360.392 -17440.231 -17440.231 308.98834 308.98834 31804.338 31804.338 932.11084 932.11084 64000 -17356.077 -17356.077 -17440.293 -17440.293 325.92361 325.92361 31780.599 31780.599 3337.0359 3337.0359 Loop time of 28.0589 on 1 procs for 1000 steps with 2000 atoms Performance: 3.079 ns/day, 7.794 hours/ns, 35.639 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.528 | 27.528 | 27.528 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14103 | 0.14103 | 0.14103 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35713 | 0.35713 | 0.35713 | 0.0 | 1.27 Other | | 0.03314 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517034 ave 517034 max 517034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517034 Ave neighs/atom = 258.517 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.6771370333, Press = -0.00703780367246881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17356.077 -17356.077 -17440.293 -17440.293 325.92361 325.92361 31780.599 31780.599 3337.0359 3337.0359 65000 -17359.72 -17359.72 -17438.149 -17438.149 303.53149 303.53149 31792.206 31792.206 2262.3419 2262.3419 Loop time of 25.6244 on 1 procs for 1000 steps with 2000 atoms Performance: 3.372 ns/day, 7.118 hours/ns, 39.025 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.42 | 25.42 | 25.42 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051115 | 0.051115 | 0.051115 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12073 | 0.12073 | 0.12073 | 0.0 | 0.47 Other | | 0.03289 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517104 ave 517104 max 517104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517104 Ave neighs/atom = 258.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.644309977387, Press = 1.2712220098361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17359.72 -17359.72 -17438.149 -17438.149 303.53149 303.53149 31792.206 31792.206 2262.3419 2262.3419 66000 -17353.788 -17353.788 -17435.569 -17435.569 316.50135 316.50135 31820.797 31820.797 -140.54357 -140.54357 Loop time of 26.2808 on 1 procs for 1000 steps with 2000 atoms Performance: 3.288 ns/day, 7.300 hours/ns, 38.051 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.95 | 25.95 | 25.95 | 0.0 | 98.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080615 | 0.080615 | 0.080615 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19741 | 0.19741 | 0.19741 | 0.0 | 0.75 Other | | 0.05318 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517140 ave 517140 max 517140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517140 Ave neighs/atom = 258.57 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.674855548318, Press = 0.364041111016436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17353.788 -17353.788 -17435.569 -17435.569 316.50135 316.50135 31820.797 31820.797 -140.54357 -140.54357 67000 -17359.241 -17359.241 -17438.963 -17438.963 308.52931 308.52931 31820.946 31820.946 -535.33954 -535.33954 Loop time of 25.7269 on 1 procs for 1000 steps with 2000 atoms Performance: 3.358 ns/day, 7.146 hours/ns, 38.870 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.517 | 25.517 | 25.517 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060395 | 0.060395 | 0.060395 | 0.0 | 0.23 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13678 | 0.13678 | 0.13678 | 0.0 | 0.53 Other | | 0.01295 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517182 ave 517182 max 517182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517182 Ave neighs/atom = 258.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.701145215554, Press = 0.0510431556158742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17359.241 -17359.241 -17438.963 -17438.963 308.52931 308.52931 31820.946 31820.946 -535.33954 -535.33954 68000 -17355.666 -17355.666 -17437.162 -17437.162 315.39869 315.39869 31810.34 31810.34 701.6904 701.6904 Loop time of 26.9304 on 1 procs for 1000 steps with 2000 atoms Performance: 3.208 ns/day, 7.481 hours/ns, 37.133 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.629 | 26.629 | 26.629 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040762 | 0.040762 | 0.040762 | 0.0 | 0.15 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2276 | 0.2276 | 0.2276 | 0.0 | 0.85 Other | | 0.03319 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516996 ave 516996 max 516996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516996 Ave neighs/atom = 258.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.709387070916, Press = -0.313950816600348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17355.666 -17355.666 -17437.162 -17437.162 315.39869 315.39869 31810.34 31810.34 701.6904 701.6904 69000 -17357.385 -17357.385 -17437.707 -17437.707 310.85321 310.85321 31784.918 31784.918 3087.3371 3087.3371 Loop time of 25.8099 on 1 procs for 1000 steps with 2000 atoms Performance: 3.348 ns/day, 7.169 hours/ns, 38.745 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.453 | 25.453 | 25.453 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12199 | 0.12199 | 0.12199 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.22191 | 0.22191 | 0.22191 | 0.0 | 0.86 Other | | 0.01285 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517166 ave 517166 max 517166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517166 Ave neighs/atom = 258.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.721788108757, Press = 0.687712366303969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17357.385 -17357.385 -17437.707 -17437.707 310.85321 310.85321 31784.918 31784.918 3087.3371 3087.3371 70000 -17355.781 -17355.781 -17436.318 -17436.318 311.6873 311.6873 31819.218 31819.218 -132.14208 -132.14208 Loop time of 24.7845 on 1 procs for 1000 steps with 2000 atoms Performance: 3.486 ns/day, 6.885 hours/ns, 40.348 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.396 | 24.396 | 24.396 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11675 | 0.11675 | 0.11675 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21811 | 0.21811 | 0.21811 | 0.0 | 0.88 Other | | 0.05318 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517192 ave 517192 max 517192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517192 Ave neighs/atom = 258.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.73447444607, Press = 1.24956028141388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17355.781 -17355.781 -17436.318 -17436.318 311.6873 311.6873 31819.218 31819.218 -132.14208 -132.14208 71000 -17359.904 -17359.904 -17437.958 -17437.958 302.07924 302.07924 31836.216 31836.216 -2036.1574 -2036.1574 Loop time of 24.8678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.474 ns/day, 6.908 hours/ns, 40.213 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.597 | 24.597 | 24.597 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067714 | 0.067714 | 0.067714 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19052 | 0.19052 | 0.19052 | 0.0 | 0.77 Other | | 0.0129 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517168 ave 517168 max 517168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517168 Ave neighs/atom = 258.584 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.734128714377, Press = 0.465816583470108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17359.904 -17359.904 -17437.958 -17437.958 302.07924 302.07924 31836.216 31836.216 -2036.1574 -2036.1574 72000 -17355.642 -17355.642 -17437.964 -17437.964 318.59217 318.59217 31829.683 31829.683 -1157.3812 -1157.3812 Loop time of 24.0052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.599 ns/day, 6.668 hours/ns, 41.658 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.69 | 23.69 | 23.69 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.51 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15849 | 0.15849 | 0.15849 | 0.0 | 0.66 Other | | 0.03316 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516970 ave 516970 max 516970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516970 Ave neighs/atom = 258.485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.719857491664, Press = -0.281491907654305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17355.642 -17355.642 -17437.964 -17437.964 318.59217 318.59217 31829.683 31829.683 -1157.3812 -1157.3812 73000 -17360.576 -17360.576 -17440.525 -17440.525 309.41245 309.41245 31787.916 31787.916 2421.8742 2421.8742 Loop time of 17.6489 on 1 procs for 1000 steps with 2000 atoms Performance: 4.896 ns/day, 4.902 hours/ns, 56.661 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.425 | 17.425 | 17.425 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059882 | 0.059882 | 0.059882 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13125 | 0.13125 | 0.13125 | 0.0 | 0.74 Other | | 0.03293 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517128 ave 517128 max 517128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517128 Ave neighs/atom = 258.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.708791377323, Press = -0.447501107682196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17360.576 -17360.576 -17440.525 -17440.525 309.41245 309.41245 31787.916 31787.916 2421.8742 2421.8742 74000 -17355.855 -17355.855 -17436.827 -17436.827 313.36834 313.36834 31798.66 31798.66 1840.2015 1840.2015 Loop time of 20.371 on 1 procs for 1000 steps with 2000 atoms Performance: 4.241 ns/day, 5.659 hours/ns, 49.089 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.13 | 20.13 | 20.13 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060138 | 0.060138 | 0.060138 | 0.0 | 0.30 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 0.72 Other | | 0.03305 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517082 ave 517082 max 517082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517082 Ave neighs/atom = 258.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.708019870806, Press = 0.158069018036372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17355.855 -17355.855 -17436.827 -17436.827 313.36834 313.36834 31798.66 31798.66 1840.2015 1840.2015 75000 -17361.815 -17361.815 -17440.893 -17440.893 306.03913 306.03913 31811.715 31811.715 6.6344298 6.6344298 Loop time of 20.226 on 1 procs for 1000 steps with 2000 atoms Performance: 4.272 ns/day, 5.618 hours/ns, 49.441 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.045 | 20.045 | 20.045 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040303 | 0.040303 | 0.040303 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.53 Other | | 0.03289 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517208 ave 517208 max 517208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517208 Ave neighs/atom = 258.604 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.711686476678, Press = 0.215952675877332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17361.815 -17361.815 -17440.893 -17440.893 306.03913 306.03913 31811.715 31811.715 6.6344298 6.6344298 76000 -17356.051 -17356.051 -17439.598 -17439.598 323.33697 323.33697 31809.117 31809.117 617.4558 617.4558 Loop time of 20.4963 on 1 procs for 1000 steps with 2000 atoms Performance: 4.215 ns/day, 5.693 hours/ns, 48.789 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.336 | 20.336 | 20.336 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059411 | 0.059411 | 0.059411 | 0.0 | 0.29 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.088102 | 0.088102 | 0.088102 | 0.0 | 0.43 Other | | 0.01288 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517100 ave 517100 max 517100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517100 Ave neighs/atom = 258.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.693853650235, Press = -0.00824973294830023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17356.051 -17356.051 -17439.598 -17439.598 323.33697 323.33697 31809.117 31809.117 617.4558 617.4558 77000 -17358.04 -17358.04 -17438.926 -17438.926 313.03772 313.03772 31814.917 31814.917 -9.0324253 -9.0324253 Loop time of 25.1771 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.994 hours/ns, 39.719 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.866 | 24.866 | 24.866 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060651 | 0.060651 | 0.060651 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19726 | 0.19726 | 0.19726 | 0.0 | 0.78 Other | | 0.05309 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517090 ave 517090 max 517090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517090 Ave neighs/atom = 258.545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.697348411726, Press = 0.230908579709709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17358.04 -17358.04 -17438.926 -17438.926 313.03772 313.03772 31814.917 31814.917 -9.0324253 -9.0324253 78000 -17354.938 -17354.938 -17435.703 -17435.703 312.5659 312.5659 31830.453 31830.453 -1116.8371 -1116.8371 Loop time of 25.0127 on 1 procs for 1000 steps with 2000 atoms Performance: 3.454 ns/day, 6.948 hours/ns, 39.980 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.731 | 24.731 | 24.731 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08046 | 0.08046 | 0.08046 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18822 | 0.18822 | 0.18822 | 0.0 | 0.75 Other | | 0.01311 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517118 ave 517118 max 517118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517118 Ave neighs/atom = 258.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.717997039151, Press = 0.684136218774747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17354.938 -17354.938 -17435.703 -17435.703 312.5659 312.5659 31830.453 31830.453 -1116.8371 -1116.8371 79000 -17357.983 -17357.983 -17437.422 -17437.422 307.43836 307.43836 31832.67 31832.67 -1544.0077 -1544.0077 Loop time of 25.1215 on 1 procs for 1000 steps with 2000 atoms Performance: 3.439 ns/day, 6.978 hours/ns, 39.807 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.861 | 24.861 | 24.861 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08074 | 0.08074 | 0.08074 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12683 | 0.12683 | 0.12683 | 0.0 | 0.50 Other | | 0.05317 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517178 ave 517178 max 517178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517178 Ave neighs/atom = 258.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.747874636037, Press = 0.101423679310225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17357.983 -17357.983 -17437.422 -17437.422 307.43836 307.43836 31832.67 31832.67 -1544.0077 -1544.0077 80000 -17354.84 -17354.84 -17436.162 -17436.162 314.72545 314.72545 31831.869 31831.869 -1241.1746 -1241.1746 Loop time of 25.341 on 1 procs for 1000 steps with 2000 atoms Performance: 3.409 ns/day, 7.039 hours/ns, 39.462 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.019 | 25.019 | 25.019 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10063 | 0.10063 | 0.10063 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20799 | 0.20799 | 0.20799 | 0.0 | 0.82 Other | | 0.01313 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517064 ave 517064 max 517064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517064 Ave neighs/atom = 258.532 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.789511705253, Press = -0.420379293587159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17354.84 -17354.84 -17436.162 -17436.162 314.72545 314.72545 31831.869 31831.869 -1241.1746 -1241.1746 81000 -17358.818 -17358.818 -17439.262 -17439.262 311.32544 311.32544 31785.579 31785.579 2773.0624 2773.0624 Loop time of 25.0294 on 1 procs for 1000 steps with 2000 atoms Performance: 3.452 ns/day, 6.953 hours/ns, 39.953 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.808 | 24.808 | 24.808 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060472 | 0.060472 | 0.060472 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10775 | 0.10775 | 0.10775 | 0.0 | 0.43 Other | | 0.05291 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517084 ave 517084 max 517084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517084 Ave neighs/atom = 258.542 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.815767819338, Press = -0.63795063888486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17358.818 -17358.818 -17439.262 -17439.262 311.32544 311.32544 31785.579 31785.579 2773.0624 2773.0624 82000 -17356.123 -17356.123 -17437.446 -17437.446 314.72618 314.72618 31781.892 31781.892 3406.3088 3406.3088 Loop time of 25.0453 on 1 procs for 1000 steps with 2000 atoms Performance: 3.450 ns/day, 6.957 hours/ns, 39.928 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.784 | 24.784 | 24.784 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080837 | 0.080837 | 0.080837 | 0.0 | 0.32 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1672 | 0.1672 | 0.1672 | 0.0 | 0.67 Other | | 0.01294 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517148 ave 517148 max 517148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517148 Ave neighs/atom = 258.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.823961174647, Press = 0.587303989678143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17356.123 -17356.123 -17437.446 -17437.446 314.72618 314.72618 31781.892 31781.892 3406.3088 3406.3088 83000 -17357.529 -17357.529 -17438.23 -17438.23 312.32406 312.32406 31811.549 31811.549 448.7068 448.7068 Loop time of 25.1019 on 1 procs for 1000 steps with 2000 atoms Performance: 3.442 ns/day, 6.973 hours/ns, 39.838 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.761 | 24.761 | 24.761 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080515 | 0.080515 | 0.080515 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24762 | 0.24762 | 0.24762 | 0.0 | 0.99 Other | | 0.01293 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517148 ave 517148 max 517148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517148 Ave neighs/atom = 258.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.821825718614, Press = 0.395806325609481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17357.529 -17357.529 -17438.23 -17438.23 312.32406 312.32406 31811.549 31811.549 448.7068 448.7068 84000 -17355.177 -17355.177 -17438.185 -17438.185 321.25125 321.25125 31825.742 31825.742 -778.6622 -778.6622 Loop time of 25.1144 on 1 procs for 1000 steps with 2000 atoms Performance: 3.440 ns/day, 6.976 hours/ns, 39.818 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.892 | 24.892 | 24.892 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040686 | 0.040686 | 0.040686 | 0.0 | 0.16 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12815 | 0.12815 | 0.12815 | 0.0 | 0.51 Other | | 0.05322 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517134 ave 517134 max 517134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517134 Ave neighs/atom = 258.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.859499469676, Press = 0.0768293675923596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17355.177 -17355.177 -17438.185 -17438.185 321.25125 321.25125 31825.742 31825.742 -778.6622 -778.6622 85000 -17356.678 -17356.678 -17437.693 -17437.693 313.53543 313.53543 31845.684 31845.684 -2781.6183 -2781.6183 Loop time of 25.0959 on 1 procs for 1000 steps with 2000 atoms Performance: 3.443 ns/day, 6.971 hours/ns, 39.847 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.754 | 24.754 | 24.754 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10081 | 0.10081 | 0.10081 | 0.0 | 0.40 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2281 | 0.2281 | 0.2281 | 0.0 | 0.91 Other | | 0.01317 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517106 ave 517106 max 517106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517106 Ave neighs/atom = 258.553 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.869463433748, Press = -0.10061011009119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17356.678 -17356.678 -17437.693 -17437.693 313.53543 313.53543 31845.684 31845.684 -2781.6183 -2781.6183 86000 -17358.001 -17358.001 -17437.141 -17437.141 306.27879 306.27879 31818.547 31818.547 -248.01704 -248.01704 Loop time of 25.0659 on 1 procs for 1000 steps with 2000 atoms Performance: 3.447 ns/day, 6.963 hours/ns, 39.895 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.722 | 24.722 | 24.722 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1228 | 0.1228 | 0.1228 | 0.0 | 0.49 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20821 | 0.20821 | 0.20821 | 0.0 | 0.83 Other | | 0.01321 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516958 ave 516958 max 516958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516958 Ave neighs/atom = 258.479 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.886041331462, Press = -0.899587326178901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17358.001 -17358.001 -17437.141 -17437.141 306.27879 306.27879 31818.547 31818.547 -248.01704 -248.01704 87000 -17351.16 -17351.16 -17436.03 -17436.03 328.45238 328.45238 31790.725 31790.725 2856.9357 2856.9357 Loop time of 25.1697 on 1 procs for 1000 steps with 2000 atoms Performance: 3.433 ns/day, 6.992 hours/ns, 39.730 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.818 | 24.818 | 24.818 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060782 | 0.060782 | 0.060782 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23811 | 0.23811 | 0.23811 | 0.0 | 0.95 Other | | 0.05317 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517130 ave 517130 max 517130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517130 Ave neighs/atom = 258.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.916513910583, Press = -0.151748475187934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17351.16 -17351.16 -17436.03 -17436.03 328.45238 328.45238 31790.725 31790.725 2856.9357 2856.9357 88000 -17357.408 -17357.408 -17438.79 -17438.79 314.95662 314.95662 31805.102 31805.102 995.29898 995.29898 Loop time of 25.2778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.560 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.036 | 25.036 | 25.036 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060988 | 0.060988 | 0.060988 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16775 | 0.16775 | 0.16775 | 0.0 | 0.66 Other | | 0.01294 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517284 ave 517284 max 517284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517284 Ave neighs/atom = 258.642 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.944480673169, Press = 0.58990908171179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17357.408 -17357.408 -17438.79 -17438.79 314.95662 314.95662 31805.102 31805.102 995.29898 995.29898 89000 -17355.157 -17355.157 -17435.465 -17435.465 310.79807 310.79807 31821.046 31821.046 -203.02595 -203.02595 Loop time of 25.3918 on 1 procs for 1000 steps with 2000 atoms Performance: 3.403 ns/day, 7.053 hours/ns, 39.383 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.129 | 25.129 | 25.129 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040759 | 0.040759 | 0.040759 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20885 | 0.20885 | 0.20885 | 0.0 | 0.82 Other | | 0.0132 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517060 ave 517060 max 517060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517060 Ave neighs/atom = 258.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.949265773347, Press = 0.579414521321915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.425 | 5.425 | 5.425 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17355.157 -17355.157 -17435.465 -17435.465 310.79807 310.79807 31821.046 31821.046 -203.02595 -203.02595 90000 -17357.987 -17357.987 -17438.642 -17438.642 312.14586 312.14586 31835.292 31835.292 -1883.3236 -1883.3236 Loop time of 25.5635 on 1 procs for 1000 steps with 2000 atoms Performance: 3.380 ns/day, 7.101 hours/ns, 39.118 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.372 | 25.372 | 25.372 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060723 | 0.060723 | 0.060723 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11804 | 0.11804 | 0.11804 | 0.0 | 0.46 Other | | 0.01301 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 517216 ave 517216 max 517216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 517216 Ave neighs/atom = 258.608 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31816.5737799043 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0