# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.039798453450203*${_u_distance} variable latticeconst_converted equal 4.039798453450203*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0397984534502 Lattice spacing in x,y,z = 4.0398 4.0398 4.0398 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.398 40.398 40.398) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000408888 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Al__MO_279544746097_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:979) pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 65929.3958058168 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*1*${_u_distance}) variable V0_metal equal 65929.3958058168/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65929.3958058168*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65929.3958058168 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.7794 ghost atom cutoff = 11.7794 binsize = 5.88971, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7794 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11412.17 -11412.17 -11553.364 -11553.364 273.15 273.15 65929.396 65929.396 2287.4701 2287.4701 1000 -11260.989 -11260.989 -11408.766 -11408.766 285.88431 285.88431 66573.731 66573.731 1175.0026 1175.0026 Loop time of 47.3637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.824 ns/day, 13.157 hours/ns, 21.113 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.045 | 47.045 | 47.045 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10761 | 0.10761 | 0.10761 | 0.0 | 0.23 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18805 | 0.18805 | 0.18805 | 0.0 | 0.40 Other | | 0.02266 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 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: 1.712e+06 ave 1.712e+06 max 1.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1712000 Ave neighs/atom = 428 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11260.989 -11260.989 -11408.766 -11408.766 285.88431 285.88431 66573.731 66573.731 1175.0026 1175.0026 2000 -11270.651 -11270.651 -11408.322 -11408.322 266.33255 266.33255 66603.482 66603.482 704.3485 704.3485 Loop time of 48.6154 on 1 procs for 1000 steps with 4000 atoms Performance: 1.777 ns/day, 13.504 hours/ns, 20.570 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.199 | 48.199 | 48.199 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12582 | 0.12582 | 0.12582 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.24827 | 0.24827 | 0.24827 | 0.0 | 0.51 Other | | 0.04242 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59043e+06 ave 1.59043e+06 max 1.59043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590432 Ave neighs/atom = 397.608 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11270.651 -11270.651 -11408.322 -11408.322 266.33255 266.33255 66603.482 66603.482 704.3485 704.3485 3000 -11268.486 -11268.486 -11406.526 -11406.526 267.04753 267.04753 66637.051 66637.051 389.78537 389.78537 Loop time of 43.771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.974 ns/day, 12.159 hours/ns, 22.846 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.475 | 43.475 | 43.475 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09667 | 0.09667 | 0.09667 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17655 | 0.17655 | 0.17655 | 0.0 | 0.40 Other | | 0.02231 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58971e+06 ave 1.58971e+06 max 1.58971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589710 Ave neighs/atom = 397.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11268.486 -11268.486 -11406.526 -11406.526 267.04753 267.04753 66637.051 66637.051 389.78537 389.78537 4000 -11267.454 -11267.454 -11410.317 -11410.317 276.37755 276.37755 66643.025 66643.025 279.65339 279.65339 Loop time of 40.1162 on 1 procs for 1000 steps with 4000 atoms Performance: 2.154 ns/day, 11.143 hours/ns, 24.928 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.808 | 39.808 | 39.808 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086981 | 0.086981 | 0.086981 | 0.0 | 0.22 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19862 | 0.19862 | 0.19862 | 0.0 | 0.50 Other | | 0.02231 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58848e+06 ave 1.58848e+06 max 1.58848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588482 Ave neighs/atom = 397.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11267.454 -11267.454 -11410.317 -11410.317 276.37755 276.37755 66643.025 66643.025 279.65339 279.65339 5000 -11268.952 -11268.952 -11409.938 -11409.938 272.74691 272.74691 66630.34 66630.34 384.11856 384.11856 Loop time of 43.3065 on 1 procs for 1000 steps with 4000 atoms Performance: 1.995 ns/day, 12.030 hours/ns, 23.091 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.961 | 42.961 | 42.961 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066415 | 0.066415 | 0.066415 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25719 | 0.25719 | 0.25719 | 0.0 | 0.59 Other | | 0.02237 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58788e+06 ave 1.58788e+06 max 1.58788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587878 Ave neighs/atom = 396.969 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.760075853364, Press = -204.717146590942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11268.952 -11268.952 -11409.938 -11409.938 272.74691 272.74691 66630.34 66630.34 384.11856 384.11856 6000 -11267.499 -11267.499 -11407.938 -11407.938 271.68925 271.68925 66616.507 66616.507 622.68744 622.68744 Loop time of 42.0352 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.676 hours/ns, 23.790 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.643 | 41.643 | 41.643 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12713 | 0.12713 | 0.12713 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24278 | 0.24278 | 0.24278 | 0.0 | 0.58 Other | | 0.02251 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58818e+06 ave 1.58818e+06 max 1.58818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588178 Ave neighs/atom = 397.045 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.26604022154, Press = -32.5235203665557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11267.499 -11267.499 -11407.938 -11407.938 271.68925 271.68925 66616.507 66616.507 622.68744 622.68744 7000 -11268.479 -11268.479 -11406.664 -11406.664 267.32794 267.32794 66610.542 66610.542 680.30179 680.30179 Loop time of 42.118 on 1 procs for 1000 steps with 4000 atoms Performance: 2.051 ns/day, 11.699 hours/ns, 23.743 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.806 | 41.806 | 41.806 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10665 | 0.10665 | 0.10665 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.1827 | 0.1827 | 0.1827 | 0.0 | 0.43 Other | | 0.02224 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.589e+06 ave 1.589e+06 max 1.589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589002 Ave neighs/atom = 397.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.980465471081, Press = -22.1296155899401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11268.479 -11268.479 -11406.664 -11406.664 267.32794 267.32794 66610.542 66610.542 680.30179 680.30179 8000 -11269.262 -11269.262 -11408.212 -11408.212 268.80943 268.80943 66639.943 66639.943 298.89211 298.89211 Loop time of 42.1891 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.719 hours/ns, 23.703 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.817 | 41.817 | 41.817 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10713 | 0.10713 | 0.10713 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22224 | 0.22224 | 0.22224 | 0.0 | 0.53 Other | | 0.04264 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5894e+06 ave 1.5894e+06 max 1.5894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589402 Ave neighs/atom = 397.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.05295980579, Press = -12.1631428057047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11269.262 -11269.262 -11408.212 -11408.212 268.80943 268.80943 66639.943 66639.943 298.89211 298.89211 9000 -11268.399 -11268.399 -11410.973 -11410.973 275.8194 275.8194 66676.95 66676.95 -150.88279 -150.88279 Loop time of 43.0303 on 1 procs for 1000 steps with 4000 atoms Performance: 2.008 ns/day, 11.953 hours/ns, 23.239 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.679 | 42.679 | 42.679 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10651 | 0.10651 | 0.10651 | 0.0 | 0.25 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.22217 | 0.22217 | 0.22217 | 0.0 | 0.52 Other | | 0.02226 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58846e+06 ave 1.58846e+06 max 1.58846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588460 Ave neighs/atom = 397.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.631443039589, Press = -6.06384264000417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11268.399 -11268.399 -11410.973 -11410.973 275.8194 275.8194 66676.95 66676.95 -150.88279 -150.88279 10000 -11271.277 -11271.277 -11411.007 -11411.007 270.31833 270.31833 66661.288 66661.288 -38.326362 -38.326362 Loop time of 40.5376 on 1 procs for 1000 steps with 4000 atoms Performance: 2.131 ns/day, 11.260 hours/ns, 24.668 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.184 | 40.184 | 40.184 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087705 | 0.087705 | 0.087705 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24297 | 0.24297 | 0.24297 | 0.0 | 0.60 Other | | 0.02251 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58654e+06 ave 1.58654e+06 max 1.58654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586544 Ave neighs/atom = 396.636 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.706637946871, Press = -4.40934895099281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11271.277 -11271.277 -11411.007 -11411.007 270.31833 270.31833 66661.288 66661.288 -38.326362 -38.326362 11000 -11264.644 -11264.644 -11407.086 -11407.086 275.56528 275.56528 66687.779 66687.779 -114.52323 -114.52323 Loop time of 41.8006 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.611 hours/ns, 23.923 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.447 | 41.447 | 41.447 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067068 | 0.067068 | 0.067068 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24433 | 0.24433 | 0.24433 | 0.0 | 0.58 Other | | 0.04242 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58717e+06 ave 1.58717e+06 max 1.58717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587170 Ave neighs/atom = 396.793 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.589674868944, Press = -4.29539298810973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11264.644 -11264.644 -11407.086 -11407.086 275.56528 275.56528 66687.779 66687.779 -114.52323 -114.52323 12000 -11267.522 -11267.522 -11409.18 -11409.18 274.04604 274.04604 66693.231 66693.231 -254.04767 -254.04767 Loop time of 41.3938 on 1 procs for 1000 steps with 4000 atoms Performance: 2.087 ns/day, 11.498 hours/ns, 24.158 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.083 | 41.083 | 41.083 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086623 | 0.086623 | 0.086623 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18147 | 0.18147 | 0.18147 | 0.0 | 0.44 Other | | 0.04237 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58661e+06 ave 1.58661e+06 max 1.58661e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586614 Ave neighs/atom = 396.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.689772833515, Press = -4.84819600518465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11267.522 -11267.522 -11409.18 -11409.18 274.04604 274.04604 66693.231 66693.231 -254.04767 -254.04767 13000 -11268.894 -11268.894 -11412.679 -11412.679 278.16325 278.16325 66709.218 66709.218 -554.46527 -554.46527 Loop time of 39.4208 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.950 hours/ns, 25.367 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.13 | 39.13 | 39.13 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066455 | 0.066455 | 0.066455 | 0.0 | 0.17 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.20199 | 0.20199 | 0.20199 | 0.0 | 0.51 Other | | 0.02239 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5865e+06 ave 1.5865e+06 max 1.5865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586496 Ave neighs/atom = 396.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.97586726729, Press = -6.1742472396524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11268.894 -11268.894 -11412.679 -11412.679 278.16325 278.16325 66709.218 66709.218 -554.46527 -554.46527 14000 -11265.163 -11265.163 -11408.13 -11408.13 276.57896 276.57896 66741.299 66741.299 -754.71494 -754.71494 Loop time of 41.4466 on 1 procs for 1000 steps with 4000 atoms Performance: 2.085 ns/day, 11.513 hours/ns, 24.127 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.094 | 41.094 | 41.094 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067117 | 0.067117 | 0.067117 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26323 | 0.26323 | 0.26323 | 0.0 | 0.64 Other | | 0.02266 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58556e+06 ave 1.58556e+06 max 1.58556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585564 Ave neighs/atom = 396.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.082618521731, Press = -5.47045929227356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11265.163 -11265.163 -11408.13 -11408.13 276.57896 276.57896 66741.299 66741.299 -754.71494 -754.71494 15000 -11268.929 -11268.929 -11409.199 -11409.199 271.36184 271.36184 66700.351 66700.351 -381.36348 -381.36348 Loop time of 39.4155 on 1 procs for 1000 steps with 4000 atoms Performance: 2.192 ns/day, 10.949 hours/ns, 25.371 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.004 | 39.004 | 39.004 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.24196 | 0.24196 | 0.24196 | 0.0 | 0.61 Other | | 0.02274 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5846e+06 ave 1.5846e+06 max 1.5846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584604 Ave neighs/atom = 396.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.106571864004, Press = -2.1844561813231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11268.929 -11268.929 -11409.199 -11409.199 271.36184 271.36184 66700.351 66700.351 -381.36348 -381.36348 16000 -11264.199 -11264.199 -11409.559 -11409.559 281.20845 281.20845 66703.517 66703.517 -339.58173 -339.58173 Loop time of 35.4543 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.848 hours/ns, 28.205 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.164 | 35.164 | 35.164 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066211 | 0.066211 | 0.066211 | 0.0 | 0.19 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.2016 | 0.2016 | 0.2016 | 0.0 | 0.57 Other | | 0.02247 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5861e+06 ave 1.5861e+06 max 1.5861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586096 Ave neighs/atom = 396.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.304415394058, Press = -1.85966371951378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11264.199 -11264.199 -11409.559 -11409.559 281.20845 281.20845 66703.517 66703.517 -339.58173 -339.58173 17000 -11268.069 -11268.069 -11410.121 -11410.121 274.8077 274.8077 66702.955 66702.955 -388.87008 -388.87008 Loop time of 35.4327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.438 ns/day, 9.842 hours/ns, 28.223 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.121 | 35.121 | 35.121 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066782 | 0.066782 | 0.066782 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20278 | 0.20278 | 0.20278 | 0.0 | 0.57 Other | | 0.04246 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58587e+06 ave 1.58587e+06 max 1.58587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585874 Ave neighs/atom = 396.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.327452809493, Press = -1.67719595195844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11268.069 -11268.069 -11410.121 -11410.121 274.8077 274.8077 66702.955 66702.955 -388.87008 -388.87008 18000 -11268.036 -11268.036 -11406.98 -11406.98 268.7961 268.7961 66733.725 66733.725 -653.23881 -653.23881 Loop time of 35.6199 on 1 procs for 1000 steps with 4000 atoms Performance: 2.426 ns/day, 9.894 hours/ns, 28.074 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.288 | 35.288 | 35.288 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08714 | 0.08714 | 0.08714 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22221 | 0.22221 | 0.22221 | 0.0 | 0.62 Other | | 0.02252 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58545e+06 ave 1.58545e+06 max 1.58545e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585450 Ave neighs/atom = 396.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.364643205712, Press = -2.1669192942872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11268.036 -11268.036 -11406.98 -11406.98 268.7961 268.7961 66733.725 66733.725 -653.23881 -653.23881 19000 -11267.526 -11267.526 -11407.097 -11407.097 270.00992 270.00992 66799.657 66799.657 -1379.0631 -1379.0631 Loop time of 37.3258 on 1 procs for 1000 steps with 4000 atoms Performance: 2.315 ns/day, 10.368 hours/ns, 26.791 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.984 | 36.984 | 36.984 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066931 | 0.066931 | 0.066931 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23217 | 0.23217 | 0.23217 | 0.0 | 0.62 Other | | 0.04258 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58442e+06 ave 1.58442e+06 max 1.58442e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584420 Ave neighs/atom = 396.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.318300911148, Press = -2.40332909801888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11267.526 -11267.526 -11407.097 -11407.097 270.00992 270.00992 66799.657 66799.657 -1379.0631 -1379.0631 20000 -11272.809 -11272.809 -11411.851 -11411.851 268.98656 268.98656 66752.408 66752.408 -1078.4065 -1078.4065 Loop time of 35.741 on 1 procs for 1000 steps with 4000 atoms Performance: 2.417 ns/day, 9.928 hours/ns, 27.979 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.47 | 35.47 | 35.47 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066742 | 0.066742 | 0.066742 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18219 | 0.18219 | 0.18219 | 0.0 | 0.51 Other | | 0.0225 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58206e+06 ave 1.58206e+06 max 1.58206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582058 Ave neighs/atom = 395.514 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.234743822267, Press = -1.36615083128332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11272.809 -11272.809 -11411.851 -11411.851 268.98656 268.98656 66752.408 66752.408 -1078.4065 -1078.4065 21000 -11267.962 -11267.962 -11409.047 -11409.047 272.9392 272.9392 66750.175 66750.175 -910.01434 -910.01434 Loop time of 30.1692 on 1 procs for 1000 steps with 4000 atoms Performance: 2.864 ns/day, 8.380 hours/ns, 33.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.92 | 29.92 | 29.92 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066264 | 0.066264 | 0.066264 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16055 | 0.16055 | 0.16055 | 0.0 | 0.53 Other | | 0.02221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58369e+06 ave 1.58369e+06 max 1.58369e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583688 Ave neighs/atom = 395.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128917629133, Press = -0.823332700945049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11267.962 -11267.962 -11409.047 -11409.047 272.9392 272.9392 66750.175 66750.175 -910.01434 -910.01434 22000 -11271.07 -11271.07 -11409.287 -11409.287 267.39089 267.39089 66728.245 66728.245 -711.80078 -711.80078 Loop time of 30.2589 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.405 hours/ns, 33.048 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.008 | 30.008 | 30.008 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066439 | 0.066439 | 0.066439 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.53 Other | | 0.02226 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58376e+06 ave 1.58376e+06 max 1.58376e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583760 Ave neighs/atom = 395.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.141198552314, Press = -0.497201092659818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11271.07 -11271.07 -11409.287 -11409.287 267.39089 267.39089 66728.245 66728.245 -711.80078 -711.80078 23000 -11268.247 -11268.247 -11409.538 -11409.538 273.33745 273.33745 66737.994 66737.994 -758.25617 -758.25617 Loop time of 30.4061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.842 ns/day, 8.446 hours/ns, 32.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.153 | 30.153 | 30.153 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066328 | 0.066328 | 0.066328 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.54 Other | | 0.0235 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58478e+06 ave 1.58478e+06 max 1.58478e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584782 Ave neighs/atom = 396.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.080172095898, Press = -0.287846868835558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11268.247 -11268.247 -11409.538 -11409.538 273.33745 273.33745 66737.994 66737.994 -758.25617 -758.25617 24000 -11267.126 -11267.126 -11406.893 -11406.893 270.38898 270.38898 66757.98 66757.98 -889.66473 -889.66473 Loop time of 30.3066 on 1 procs for 1000 steps with 4000 atoms Performance: 2.851 ns/day, 8.418 hours/ns, 32.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.056 | 30.056 | 30.056 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066417 | 0.066417 | 0.066417 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.53 Other | | 0.02235 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58387e+06 ave 1.58387e+06 max 1.58387e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583868 Ave neighs/atom = 395.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.095299062846, Press = 0.251385355413778 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11267.126 -11267.126 -11406.893 -11406.893 270.38898 270.38898 66757.98 66757.98 -889.66473 -889.66473 25000 -11271.428 -11271.428 -11409.414 -11409.414 266.94331 266.94331 66827.052 66827.052 -1807.6319 -1807.6319 Loop time of 30.2565 on 1 procs for 1000 steps with 4000 atoms Performance: 2.856 ns/day, 8.405 hours/ns, 33.051 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.004 | 30.004 | 30.004 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065834 | 0.065834 | 0.065834 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1642 | 0.1642 | 0.1642 | 0.0 | 0.54 Other | | 0.02251 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58366e+06 ave 1.58366e+06 max 1.58366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583656 Ave neighs/atom = 395.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.078565900313, Press = 2.16976293902306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11271.428 -11271.428 -11409.414 -11409.414 266.94331 266.94331 66827.052 66827.052 -1807.6319 -1807.6319 26000 -11266.695 -11266.695 -11407.437 -11407.437 272.27459 272.27459 66734.365 66734.365 -667.74069 -667.74069 Loop time of 30.2787 on 1 procs for 1000 steps with 4000 atoms Performance: 2.853 ns/day, 8.411 hours/ns, 33.026 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.028 | 30.028 | 30.028 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066346 | 0.066346 | 0.066346 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16148 | 0.16148 | 0.16148 | 0.0 | 0.53 Other | | 0.02244 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58093e+06 ave 1.58093e+06 max 1.58093e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1580932 Ave neighs/atom = 395.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098571812338, Press = 0.842339761852367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11266.695 -11266.695 -11407.437 -11407.437 272.27459 272.27459 66734.365 66734.365 -667.74069 -667.74069 27000 -11269.145 -11269.145 -11410.342 -11410.342 273.15556 273.15556 66700.551 66700.551 -425.75306 -425.75306 Loop time of 30.3626 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.434 hours/ns, 32.935 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.112 | 30.112 | 30.112 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066131 | 0.066131 | 0.066131 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1624 | 0.1624 | 0.1624 | 0.0 | 0.53 Other | | 0.02242 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58471e+06 ave 1.58471e+06 max 1.58471e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584712 Ave neighs/atom = 396.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098834372557, Press = 0.372857482998345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11269.145 -11269.145 -11410.342 -11410.342 273.15556 273.15556 66700.551 66700.551 -425.75306 -425.75306 28000 -11267.919 -11267.919 -11406.296 -11406.296 267.69974 267.69974 66691.85 66691.85 -177.95359 -177.95359 Loop time of 30.3251 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.075 | 30.075 | 30.075 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066409 | 0.066409 | 0.066409 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16099 | 0.16099 | 0.16099 | 0.0 | 0.53 Other | | 0.02233 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58571e+06 ave 1.58571e+06 max 1.58571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585708 Ave neighs/atom = 396.427 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.105986732131, Press = 0.393865154311996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11267.919 -11267.919 -11406.296 -11406.296 267.69974 267.69974 66691.85 66691.85 -177.95359 -177.95359 29000 -11267.434 -11267.434 -11408.721 -11408.721 273.32873 273.32873 66688.977 66688.977 -191.20891 -191.20891 Loop time of 30.2669 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.407 hours/ns, 33.039 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.016 | 30.016 | 30.016 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065963 | 0.065963 | 0.065963 | 0.0 | 0.22 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.16253 | 0.16253 | 0.16253 | 0.0 | 0.54 Other | | 0.02282 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58632e+06 ave 1.58632e+06 max 1.58632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586324 Ave neighs/atom = 396.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.08879049268, Press = 0.641842131153225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11267.434 -11267.434 -11408.721 -11408.721 273.32873 273.32873 66688.977 66688.977 -191.20891 -191.20891 30000 -11266.739 -11266.739 -11408.977 -11408.977 275.16899 275.16899 66678.404 66678.404 -90.935836 -90.935836 Loop time of 30.2335 on 1 procs for 1000 steps with 4000 atoms Performance: 2.858 ns/day, 8.398 hours/ns, 33.076 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.981 | 29.981 | 29.981 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067024 | 0.067024 | 0.067024 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.54 Other | | 0.02271 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58608e+06 ave 1.58608e+06 max 1.58608e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586078 Ave neighs/atom = 396.519 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.038478545582, Press = 1.81904548073803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11266.739 -11266.739 -11408.977 -11408.977 275.16899 275.16899 66678.404 66678.404 -90.935836 -90.935836 31000 -11273.869 -11273.869 -11413.686 -11413.686 270.48483 270.48483 66633.517 66633.517 165.1983 165.1983 Loop time of 30.4702 on 1 procs for 1000 steps with 4000 atoms Performance: 2.836 ns/day, 8.464 hours/ns, 32.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.218 | 30.218 | 30.218 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066395 | 0.066395 | 0.066395 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16299 | 0.16299 | 0.16299 | 0.0 | 0.53 Other | | 0.02278 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58659e+06 ave 1.58659e+06 max 1.58659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586588 Ave neighs/atom = 396.647 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.019927783225, Press = 1.38706141788484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11273.869 -11273.869 -11413.686 -11413.686 270.48483 270.48483 66633.517 66633.517 165.1983 165.1983 32000 -11267.643 -11267.643 -11410.664 -11410.664 276.68284 276.68284 66651.574 66651.574 159.82766 159.82766 Loop time of 30.2673 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.408 hours/ns, 33.039 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.016 | 30.016 | 30.016 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066456 | 0.066456 | 0.066456 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16244 | 0.16244 | 0.16244 | 0.0 | 0.54 Other | | 0.02228 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58797e+06 ave 1.58797e+06 max 1.58797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587966 Ave neighs/atom = 396.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.975271624834, Press = 0.935078756381449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11267.643 -11267.643 -11410.664 -11410.664 276.68284 276.68284 66651.574 66651.574 159.82766 159.82766 33000 -11274.753 -11274.753 -11409.469 -11409.469 260.61635 260.61635 66624.883 66624.883 362.09254 362.09254 Loop time of 30.3498 on 1 procs for 1000 steps with 4000 atoms Performance: 2.847 ns/day, 8.431 hours/ns, 32.949 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.099 | 30.099 | 30.099 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06651 | 0.06651 | 0.06651 | 0.0 | 0.22 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.16196 | 0.16196 | 0.16196 | 0.0 | 0.53 Other | | 0.02252 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58756e+06 ave 1.58756e+06 max 1.58756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587564 Ave neighs/atom = 396.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926892262853, Press = 0.757428635780958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11274.753 -11274.753 -11409.469 -11409.469 260.61635 260.61635 66624.883 66624.883 362.09254 362.09254 34000 -11268.556 -11268.556 -11409.154 -11409.154 271.99515 271.99515 66646.139 66646.139 233.8654 233.8654 Loop time of 30.4711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.835 ns/day, 8.464 hours/ns, 32.818 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.219 | 30.219 | 30.219 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066342 | 0.066342 | 0.066342 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16293 | 0.16293 | 0.16293 | 0.0 | 0.53 Other | | 0.02252 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58874e+06 ave 1.58874e+06 max 1.58874e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588736 Ave neighs/atom = 397.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.908779034861, Press = 0.655083195406225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11268.556 -11268.556 -11409.154 -11409.154 271.99515 271.99515 66646.139 66646.139 233.8654 233.8654 35000 -11266.397 -11266.397 -11408.772 -11408.772 275.43392 275.43392 66646.857 66646.857 271.21911 271.21911 Loop time of 30.3553 on 1 procs for 1000 steps with 4000 atoms Performance: 2.846 ns/day, 8.432 hours/ns, 32.943 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.105 | 30.105 | 30.105 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066182 | 0.066182 | 0.066182 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 0.53 Other | | 0.02221 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58778e+06 ave 1.58778e+06 max 1.58778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587782 Ave neighs/atom = 396.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.909476553924, Press = 0.818441616229286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11266.397 -11266.397 -11408.772 -11408.772 275.43392 275.43392 66646.857 66646.857 271.21911 271.21911 36000 -11273.698 -11273.698 -11411.423 -11411.423 266.43705 266.43705 66579.789 66579.789 835.08934 835.08934 Loop time of 30.4383 on 1 procs for 1000 steps with 4000 atoms Performance: 2.839 ns/day, 8.455 hours/ns, 32.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.188 | 30.188 | 30.188 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066526 | 0.066526 | 0.066526 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16114 | 0.16114 | 0.16114 | 0.0 | 0.53 Other | | 0.02236 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5881e+06 ave 1.5881e+06 max 1.5881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588102 Ave neighs/atom = 397.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.90652807751, Press = 1.50523850152416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11273.698 -11273.698 -11411.423 -11411.423 266.43705 266.43705 66579.789 66579.789 835.08934 835.08934 37000 -11266.283 -11266.283 -11411.029 -11411.029 280.02129 280.02129 66601.963 66601.963 714.52258 714.52258 Loop time of 30.3723 on 1 procs for 1000 steps with 4000 atoms Performance: 2.845 ns/day, 8.437 hours/ns, 32.925 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.119 | 30.119 | 30.119 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067007 | 0.067007 | 0.067007 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1634 | 0.1634 | 0.1634 | 0.0 | 0.54 Other | | 0.02246 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59054e+06 ave 1.59054e+06 max 1.59054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590538 Ave neighs/atom = 397.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.864954854646, Press = 0.865585244936425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11266.283 -11266.283 -11411.029 -11411.029 280.02129 280.02129 66601.963 66601.963 714.52258 714.52258 38000 -11273.013 -11273.013 -11410.679 -11410.679 266.32394 266.32394 66605.265 66605.265 575.77149 575.77149 Loop time of 29.4541 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.182 hours/ns, 33.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.209 | 29.209 | 29.209 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064856 | 0.064856 | 0.064856 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15822 | 0.15822 | 0.15822 | 0.0 | 0.54 Other | | 0.02195 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58995e+06 ave 1.58995e+06 max 1.58995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589948 Ave neighs/atom = 397.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.835316850737, Press = 0.384007389862782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11273.013 -11273.013 -11410.679 -11410.679 266.32394 266.32394 66605.265 66605.265 575.77149 575.77149 39000 -11266.294 -11266.294 -11410.547 -11410.547 279.06786 279.06786 66619.541 66619.541 549.3899 549.3899 Loop time of 29.5254 on 1 procs for 1000 steps with 4000 atoms Performance: 2.926 ns/day, 8.202 hours/ns, 33.869 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.281 | 29.281 | 29.281 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064479 | 0.064479 | 0.064479 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15791 | 0.15791 | 0.15791 | 0.0 | 0.53 Other | | 0.02173 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58952e+06 ave 1.58952e+06 max 1.58952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589522 Ave neighs/atom = 397.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.838231790394, Press = 0.296672529965766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11266.294 -11266.294 -11410.547 -11410.547 279.06786 279.06786 66619.541 66619.541 549.3899 549.3899 40000 -11267.772 -11267.772 -11408.953 -11408.953 273.12516 273.12516 66598.765 66598.765 765.05118 765.05118 Loop time of 29.5928 on 1 procs for 1000 steps with 4000 atoms Performance: 2.920 ns/day, 8.220 hours/ns, 33.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.348 | 29.348 | 29.348 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064742 | 0.064742 | 0.064742 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15818 | 0.15818 | 0.15818 | 0.0 | 0.53 Other | | 0.02182 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.589e+06 ave 1.589e+06 max 1.589e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589000 Ave neighs/atom = 397.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.833620863386, Press = 0.415202829317024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11267.772 -11267.772 -11408.953 -11408.953 273.12516 273.12516 66598.765 66598.765 765.05118 765.05118 41000 -11269.493 -11269.493 -11407.391 -11407.391 266.77378 266.77378 66555.463 66555.463 1256.4014 1256.4014 Loop time of 29.2231 on 1 procs for 1000 steps with 4000 atoms Performance: 2.957 ns/day, 8.118 hours/ns, 34.219 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.979 | 28.979 | 28.979 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064717 | 0.064717 | 0.064717 | 0.0 | 0.22 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.15721 | 0.15721 | 0.15721 | 0.0 | 0.54 Other | | 0.02168 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58973e+06 ave 1.58973e+06 max 1.58973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589726 Ave neighs/atom = 397.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.887346332537, Press = 0.392374358169195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11269.493 -11269.493 -11407.391 -11407.391 266.77378 266.77378 66555.463 66555.463 1256.4014 1256.4014 42000 -11264.24 -11264.24 -11408.485 -11408.485 279.05034 279.05034 66516.176 66516.176 1764.2721 1764.2721 Loop time of 29.6678 on 1 procs for 1000 steps with 4000 atoms Performance: 2.912 ns/day, 8.241 hours/ns, 33.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.422 | 29.422 | 29.422 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065117 | 0.065117 | 0.065117 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15898 | 0.15898 | 0.15898 | 0.0 | 0.54 Other | | 0.02179 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59191e+06 ave 1.59191e+06 max 1.59191e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591908 Ave neighs/atom = 397.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.93463322121, Press = 0.415053655595965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11264.24 -11264.24 -11408.485 -11408.485 279.05034 279.05034 66516.176 66516.176 1764.2721 1764.2721 43000 -11271.546 -11271.546 -11411.291 -11411.291 270.34782 270.34782 66572.828 66572.828 943.43413 943.43413 Loop time of 29.4151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.937 ns/day, 8.171 hours/ns, 33.996 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.171 | 29.171 | 29.171 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064382 | 0.064382 | 0.064382 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15826 | 0.15826 | 0.15826 | 0.0 | 0.54 Other | | 0.02175 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59316e+06 ave 1.59316e+06 max 1.59316e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1593164 Ave neighs/atom = 398.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936389682842, Press = 0.0169773028400904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11271.546 -11271.546 -11411.291 -11411.291 270.34782 270.34782 66572.828 66572.828 943.43413 943.43413 44000 -11267.551 -11267.551 -11410.929 -11410.929 277.3746 277.3746 66619.934 66619.934 487.17878 487.17878 Loop time of 29.3597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.943 ns/day, 8.155 hours/ns, 34.060 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.116 | 29.116 | 29.116 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063877 | 0.063877 | 0.063877 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.54 Other | | 0.02178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59081e+06 ave 1.59081e+06 max 1.59081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590808 Ave neighs/atom = 397.702 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.93124482551, Press = -0.084184187224419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11267.551 -11267.551 -11410.929 -11410.929 277.3746 277.3746 66619.934 66619.934 487.17878 487.17878 45000 -11268.438 -11268.438 -11409.933 -11409.933 273.73242 273.73242 66615.01 66615.01 566.82223 566.82223 Loop time of 29.4773 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.188 hours/ns, 33.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.233 | 29.233 | 29.233 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064329 | 0.064329 | 0.064329 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15843 | 0.15843 | 0.15843 | 0.0 | 0.54 Other | | 0.02176 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58814e+06 ave 1.58814e+06 max 1.58814e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588140 Ave neighs/atom = 397.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890331067389, Press = -0.107103245202102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11268.438 -11268.438 -11409.933 -11409.933 273.73242 273.73242 66615.01 66615.01 566.82223 566.82223 46000 -11270.786 -11270.786 -11409.037 -11409.037 267.45644 267.45644 66577.805 66577.805 951.34134 951.34134 Loop time of 29.3366 on 1 procs for 1000 steps with 4000 atoms Performance: 2.945 ns/day, 8.149 hours/ns, 34.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.093 | 29.093 | 29.093 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064614 | 0.064614 | 0.064614 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15707 | 0.15707 | 0.15707 | 0.0 | 0.54 Other | | 0.02168 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58915e+06 ave 1.58915e+06 max 1.58915e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589154 Ave neighs/atom = 397.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874841696329, Press = -0.298937549864783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11270.786 -11270.786 -11409.037 -11409.037 267.45644 267.45644 66577.805 66577.805 951.34134 951.34134 47000 -11264.902 -11264.902 -11408.484 -11408.484 277.77031 277.77031 66515.879 66515.879 1756.2964 1756.2964 Loop time of 29.4803 on 1 procs for 1000 steps with 4000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.921 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.234 | 29.234 | 29.234 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065511 | 0.065511 | 0.065511 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15871 | 0.15871 | 0.15871 | 0.0 | 0.54 Other | | 0.02193 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59046e+06 ave 1.59046e+06 max 1.59046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1590458 Ave neighs/atom = 397.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.896517550868, Press = -0.845677859963014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11264.902 -11264.902 -11408.484 -11408.484 277.77031 277.77031 66515.879 66515.879 1756.2964 1756.2964 48000 -11269.203 -11269.203 -11410.635 -11410.635 273.61053 273.61053 66600.999 66600.999 704.41898 704.41898 Loop time of 29.7926 on 1 procs for 1000 steps with 4000 atoms Performance: 2.900 ns/day, 8.276 hours/ns, 33.565 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.546 | 29.546 | 29.546 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065262 | 0.065262 | 0.065262 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.53 Other | | 0.02209 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59287e+06 ave 1.59287e+06 max 1.59287e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1592874 Ave neighs/atom = 398.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.907515060415, Press = -0.492478448729386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11269.203 -11269.203 -11410.635 -11410.635 273.61053 273.61053 66600.999 66600.999 704.41898 704.41898 49000 -11273.971 -11273.971 -11412.152 -11412.152 267.32051 267.32051 66597.525 66597.525 608.68307 608.68307 Loop time of 29.4852 on 1 procs for 1000 steps with 4000 atoms Performance: 2.930 ns/day, 8.190 hours/ns, 33.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.24 | 29.24 | 29.24 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064797 | 0.064797 | 0.064797 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15877 | 0.15877 | 0.15877 | 0.0 | 0.54 Other | | 0.02179 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58943e+06 ave 1.58943e+06 max 1.58943e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589434 Ave neighs/atom = 397.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.886824154392, Press = -0.414225726993268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11273.971 -11273.971 -11412.152 -11412.152 267.32051 267.32051 66597.525 66597.525 608.68307 608.68307 50000 -11267.769 -11267.769 -11409.354 -11409.354 273.90743 273.90743 66625.678 66625.678 477.23016 477.23016 Loop time of 29.3684 on 1 procs for 1000 steps with 4000 atoms Performance: 2.942 ns/day, 8.158 hours/ns, 34.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.123 | 29.123 | 29.123 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064635 | 0.064635 | 0.064635 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15841 | 0.15841 | 0.15841 | 0.0 | 0.54 Other | | 0.02197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58927e+06 ave 1.58927e+06 max 1.58927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589272 Ave neighs/atom = 397.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.868777482833, Press = -0.40652825972782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11267.769 -11267.769 -11409.354 -11409.354 273.90743 273.90743 66625.678 66625.678 477.23016 477.23016 51000 -11275.513 -11275.513 -11412.891 -11412.891 265.76689 265.76689 66608.373 66608.373 459.18764 459.18764 Loop time of 29.5415 on 1 procs for 1000 steps with 4000 atoms Performance: 2.925 ns/day, 8.206 hours/ns, 33.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.296 | 29.296 | 29.296 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065427 | 0.065427 | 0.065427 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1582 | 0.1582 | 0.1582 | 0.0 | 0.54 Other | | 0.02178 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58844e+06 ave 1.58844e+06 max 1.58844e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588440 Ave neighs/atom = 397.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.870983378569, Press = -0.516831719217963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11275.513 -11275.513 -11412.891 -11412.891 265.76689 265.76689 66608.373 66608.373 459.18764 459.18764 52000 -11267.773 -11267.773 -11410.083 -11410.083 275.30852 275.30852 66651.2 66651.2 174.33777 174.33777 Loop time of 29.3893 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.164 hours/ns, 34.026 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.144 | 29.144 | 29.144 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065654 | 0.065654 | 0.065654 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15814 | 0.15814 | 0.15814 | 0.0 | 0.54 Other | | 0.02173 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58887e+06 ave 1.58887e+06 max 1.58887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588868 Ave neighs/atom = 397.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.843834456537, Press = -0.668501489723656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11267.773 -11267.773 -11410.083 -11410.083 275.30852 275.30852 66651.2 66651.2 174.33777 174.33777 53000 -11271.817 -11271.817 -11412.226 -11412.226 271.63098 271.63098 66652.922 66652.922 39.800172 39.800172 Loop time of 29.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 2.952 ns/day, 8.129 hours/ns, 34.172 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.02 | 29.02 | 29.02 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064238 | 0.064238 | 0.064238 | 0.0 | 0.22 Output | 8.7023e-05 | 8.7023e-05 | 8.7023e-05 | 0.0 | 0.00 Modify | 0.15733 | 0.15733 | 0.15733 | 0.0 | 0.54 Other | | 0.02162 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58755e+06 ave 1.58755e+06 max 1.58755e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587552 Ave neighs/atom = 396.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.845001886818, Press = -0.867672073119857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11271.817 -11271.817 -11412.226 -11412.226 271.63098 271.63098 66652.922 66652.922 39.800172 39.800172 54000 -11267.713 -11267.713 -11410.96 -11410.96 277.12103 277.12103 66682.709 66682.709 -213.61759 -213.61759 Loop time of 29.5152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.927 ns/day, 8.199 hours/ns, 33.881 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.269 | 29.269 | 29.269 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065238 | 0.065238 | 0.065238 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15891 | 0.15891 | 0.15891 | 0.0 | 0.54 Other | | 0.02184 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58741e+06 ave 1.58741e+06 max 1.58741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587412 Ave neighs/atom = 396.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831599176193, Press = -0.759581777221758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11267.713 -11267.713 -11410.96 -11410.96 277.12103 277.12103 66682.709 66682.709 -213.61759 -213.61759 55000 -11268.346 -11268.346 -11411.015 -11411.015 276.00174 276.00174 66687.647 66687.647 -248.17685 -248.17685 Loop time of 29.7062 on 1 procs for 1000 steps with 4000 atoms Performance: 2.908 ns/day, 8.252 hours/ns, 33.663 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.46 | 29.46 | 29.46 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064887 | 0.064887 | 0.064887 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15932 | 0.15932 | 0.15932 | 0.0 | 0.54 Other | | 0.02189 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58594e+06 ave 1.58594e+06 max 1.58594e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585944 Ave neighs/atom = 396.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.801084738064, Press = -0.336727823468189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11268.346 -11268.346 -11411.015 -11411.015 276.00174 276.00174 66687.647 66687.647 -248.17685 -248.17685 56000 -11271.761 -11271.761 -11409.669 -11409.669 266.79227 266.79227 66669.323 66669.323 -57.884122 -57.884122 Loop time of 29.7061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.908 ns/day, 8.252 hours/ns, 33.663 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.459 | 29.459 | 29.459 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064832 | 0.064832 | 0.064832 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.54 Other | | 0.02194 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58592e+06 ave 1.58592e+06 max 1.58592e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585918 Ave neighs/atom = 396.479 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.797729682222, Press = -0.216425520472476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11271.761 -11271.761 -11409.669 -11409.669 266.79227 266.79227 66669.323 66669.323 -57.884122 -57.884122 57000 -11268.707 -11268.707 -11410.087 -11410.087 273.50871 273.50871 66687.813 66687.813 -236.35364 -236.35364 Loop time of 29.4394 on 1 procs for 1000 steps with 4000 atoms Performance: 2.935 ns/day, 8.178 hours/ns, 33.968 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.194 | 29.194 | 29.194 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064864 | 0.064864 | 0.064864 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15831 | 0.15831 | 0.15831 | 0.0 | 0.54 Other | | 0.02191 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58691e+06 ave 1.58691e+06 max 1.58691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586914 Ave neighs/atom = 396.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.817605141226, Press = -0.149961501462166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11268.707 -11268.707 -11410.087 -11410.087 273.50871 273.50871 66687.813 66687.813 -236.35364 -236.35364 58000 -11269.904 -11269.904 -11411.443 -11411.443 273.81655 273.81655 66731.269 66731.269 -773.33023 -773.33023 Loop time of 29.2334 on 1 procs for 1000 steps with 4000 atoms Performance: 2.956 ns/day, 8.120 hours/ns, 34.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.99 | 28.99 | 28.99 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064519 | 0.064519 | 0.064519 | 0.0 | 0.22 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.15751 | 0.15751 | 0.15751 | 0.0 | 0.54 Other | | 0.02163 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58564e+06 ave 1.58564e+06 max 1.58564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585644 Ave neighs/atom = 396.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.808384502184, Press = -0.356199069582064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11269.904 -11269.904 -11411.443 -11411.443 273.81655 273.81655 66731.269 66731.269 -773.33023 -773.33023 59000 -11269.829 -11269.829 -11410.852 -11410.852 272.81983 272.81983 66773.845 66773.845 -1240.2701 -1240.2701 Loop time of 29.6306 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.231 hours/ns, 33.749 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.384 | 29.384 | 29.384 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065528 | 0.065528 | 0.065528 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15915 | 0.15915 | 0.15915 | 0.0 | 0.54 Other | | 0.02204 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58468e+06 ave 1.58468e+06 max 1.58468e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584684 Ave neighs/atom = 396.171 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826761828259, Press = -0.40270071126854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11269.829 -11269.829 -11410.852 -11410.852 272.81983 272.81983 66773.845 66773.845 -1240.2701 -1240.2701 60000 -11265.338 -11265.338 -11406.812 -11406.812 273.69132 273.69132 66764.466 66764.466 -957.99052 -957.99052 Loop time of 29.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.183 hours/ns, 33.945 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.214 | 29.214 | 29.214 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065111 | 0.065111 | 0.065111 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.54 Other | | 0.02188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58279e+06 ave 1.58279e+06 max 1.58279e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1582786 Ave neighs/atom = 395.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.830452995937, Press = -0.149978842018632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11265.338 -11265.338 -11406.812 -11406.812 273.69132 273.69132 66764.466 66764.466 -957.99052 -957.99052 61000 -11270.144 -11270.144 -11408.262 -11408.262 267.19956 267.19956 66718.249 66718.249 -551.43322 -551.43322 Loop time of 28.8959 on 1 procs for 1000 steps with 4000 atoms Performance: 2.990 ns/day, 8.027 hours/ns, 34.607 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.655 | 28.655 | 28.655 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063658 | 0.063658 | 0.063658 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15574 | 0.15574 | 0.15574 | 0.0 | 0.54 Other | | 0.02132 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58359e+06 ave 1.58359e+06 max 1.58359e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583592 Ave neighs/atom = 395.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.829388748944, Press = 0.00475111619919876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11270.144 -11270.144 -11408.262 -11408.262 267.19956 267.19956 66718.249 66718.249 -551.43322 -551.43322 62000 -11266.868 -11266.868 -11410.771 -11410.771 278.39125 278.39125 66716.998 66716.998 -554.49834 -554.49834 Loop time of 28.8088 on 1 procs for 1000 steps with 4000 atoms Performance: 2.999 ns/day, 8.002 hours/ns, 34.712 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.569 | 28.569 | 28.569 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06346 | 0.06346 | 0.06346 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15515 | 0.15515 | 0.15515 | 0.0 | 0.54 Other | | 0.02139 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5848e+06 ave 1.5848e+06 max 1.5848e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584804 Ave neighs/atom = 396.201 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853998223451, Press = -0.0402192871817647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11266.868 -11266.868 -11410.771 -11410.771 278.39125 278.39125 66716.998 66716.998 -554.49834 -554.49834 63000 -11268.499 -11268.499 -11409.367 -11409.367 272.51781 272.51781 66698.514 66698.514 -345.70004 -345.70004 Loop time of 28.6585 on 1 procs for 1000 steps with 4000 atoms Performance: 3.015 ns/day, 7.961 hours/ns, 34.894 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.418 | 28.418 | 28.418 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063405 | 0.063405 | 0.063405 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1558 | 0.1558 | 0.1558 | 0.0 | 0.54 Other | | 0.02149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58439e+06 ave 1.58439e+06 max 1.58439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584394 Ave neighs/atom = 396.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.861242215823, Press = 0.00924414656792148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11268.499 -11268.499 -11409.367 -11409.367 272.51781 272.51781 66698.514 66698.514 -345.70004 -345.70004 64000 -11269.703 -11269.703 -11409.288 -11409.288 270.03666 270.03666 66680.839 66680.839 -190.19991 -190.19991 Loop time of 27.4537 on 1 procs for 1000 steps with 4000 atoms Performance: 3.147 ns/day, 7.626 hours/ns, 36.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.222 | 27.222 | 27.222 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061159 | 0.061159 | 0.061159 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14988 | 0.14988 | 0.14988 | 0.0 | 0.55 Other | | 0.02043 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58556e+06 ave 1.58556e+06 max 1.58556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585560 Ave neighs/atom = 396.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.867640192189, Press = 0.0237987059784377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11269.703 -11269.703 -11409.288 -11409.288 270.03666 270.03666 66680.839 66680.839 -190.19991 -190.19991 65000 -11269.426 -11269.426 -11412.594 -11412.594 276.96812 276.96812 66673.682 66673.682 -184.89397 -184.89397 Loop time of 27.6171 on 1 procs for 1000 steps with 4000 atoms Performance: 3.128 ns/day, 7.671 hours/ns, 36.209 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.385 | 27.385 | 27.385 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061522 | 0.061522 | 0.061522 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15005 | 0.15005 | 0.15005 | 0.0 | 0.54 Other | | 0.02059 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58644e+06 ave 1.58644e+06 max 1.58644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586444 Ave neighs/atom = 396.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.842544430821, Press = 0.0260097855222939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11269.426 -11269.426 -11412.594 -11412.594 276.96812 276.96812 66673.682 66673.682 -184.89397 -184.89397 66000 -11268.516 -11268.516 -11408.673 -11408.673 271.14359 271.14359 66683.752 66683.752 -146.056 -146.056 Loop time of 27.4576 on 1 procs for 1000 steps with 4000 atoms Performance: 3.147 ns/day, 7.627 hours/ns, 36.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.226 | 27.226 | 27.226 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061413 | 0.061413 | 0.061413 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.54 Other | | 0.02058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58637e+06 ave 1.58637e+06 max 1.58637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586374 Ave neighs/atom = 396.594 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.850252980025, Press = 0.00864725708238205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11268.516 -11268.516 -11408.673 -11408.673 271.14359 271.14359 66683.752 66683.752 -146.056 -146.056 67000 -11268.488 -11268.488 -11408.311 -11408.311 270.49779 270.49779 66693.607 66693.607 -259.46491 -259.46491 Loop time of 27.8062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.107 ns/day, 7.724 hours/ns, 35.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.573 | 27.573 | 27.573 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061848 | 0.061848 | 0.061848 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 0.54 Other | | 0.02056 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58673e+06 ave 1.58673e+06 max 1.58673e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586726 Ave neighs/atom = 396.682 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.844019655891, Press = 0.103808014938118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11268.488 -11268.488 -11408.311 -11408.311 270.49779 270.49779 66693.607 66693.607 -259.46491 -259.46491 68000 -11266.516 -11266.516 -11408.795 -11408.795 275.24906 275.24906 66714.543 66714.543 -475.50029 -475.50029 Loop time of 27.6037 on 1 procs for 1000 steps with 4000 atoms Performance: 3.130 ns/day, 7.668 hours/ns, 36.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.371 | 27.371 | 27.371 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061304 | 0.061304 | 0.061304 | 0.0 | 0.22 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.15036 | 0.15036 | 0.15036 | 0.0 | 0.54 Other | | 0.02048 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58602e+06 ave 1.58602e+06 max 1.58602e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586018 Ave neighs/atom = 396.505 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831521711125, Press = 0.30739904219376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11266.516 -11266.516 -11408.795 -11408.795 275.24906 275.24906 66714.543 66714.543 -475.50029 -475.50029 69000 -11265.073 -11265.073 -11408.833 -11408.833 278.11384 278.11384 66711.489 66711.489 -422.17964 -422.17964 Loop time of 27.4853 on 1 procs for 1000 steps with 4000 atoms Performance: 3.143 ns/day, 7.635 hours/ns, 36.383 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.253 | 27.253 | 27.253 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06148 | 0.06148 | 0.06148 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15012 | 0.15012 | 0.15012 | 0.0 | 0.55 Other | | 0.02051 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58486e+06 ave 1.58486e+06 max 1.58486e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584862 Ave neighs/atom = 396.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832794961431, Press = 0.489558145114927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11265.073 -11265.073 -11408.833 -11408.833 278.11384 278.11384 66711.489 66711.489 -422.17964 -422.17964 70000 -11268.762 -11268.762 -11408.255 -11408.255 269.85873 269.85873 66682.425 66682.425 -147.46176 -147.46176 Loop time of 27.7063 on 1 procs for 1000 steps with 4000 atoms Performance: 3.118 ns/day, 7.696 hours/ns, 36.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.473 | 27.473 | 27.473 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061657 | 0.061657 | 0.061657 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.54 Other | | 0.02077 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58524e+06 ave 1.58524e+06 max 1.58524e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585236 Ave neighs/atom = 396.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.866237261808, Press = 0.533325137220549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11268.762 -11268.762 -11408.255 -11408.255 269.85873 269.85873 66682.425 66682.425 -147.46176 -147.46176 71000 -11266.629 -11266.629 -11408.588 -11408.588 274.63003 274.63003 66669.441 66669.441 36.460292 36.460292 Loop time of 27.9228 on 1 procs for 1000 steps with 4000 atoms Performance: 3.094 ns/day, 7.756 hours/ns, 35.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.689 | 27.689 | 27.689 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061733 | 0.061733 | 0.061733 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15126 | 0.15126 | 0.15126 | 0.0 | 0.54 Other | | 0.02057 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58575e+06 ave 1.58575e+06 max 1.58575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585748 Ave neighs/atom = 396.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.872025356263, Press = 0.337050194778894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11266.629 -11266.629 -11408.588 -11408.588 274.63003 274.63003 66669.441 66669.441 36.460292 36.460292 72000 -11270.433 -11270.433 -11410.263 -11410.263 270.51116 270.51116 66649.832 66649.832 119.02602 119.02602 Loop time of 27.9953 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.776 hours/ns, 35.720 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.759 | 27.759 | 27.759 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062408 | 0.062408 | 0.062408 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15328 | 0.15328 | 0.15328 | 0.0 | 0.55 Other | | 0.02083 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58712e+06 ave 1.58712e+06 max 1.58712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587118 Ave neighs/atom = 396.779 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.84631597182, Press = 0.11876172815866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -11270.433 -11270.433 -11410.263 -11410.263 270.51116 270.51116 66649.832 66649.832 119.02602 119.02602 73000 -11265.656 -11265.656 -11408.261 -11408.261 275.87882 275.87882 66656.141 66656.141 180.07493 180.07493 Loop time of 27.7295 on 1 procs for 1000 steps with 4000 atoms Performance: 3.116 ns/day, 7.703 hours/ns, 36.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.496 | 27.496 | 27.496 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061941 | 0.061941 | 0.061941 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1511 | 0.1511 | 0.1511 | 0.0 | 0.54 Other | | 0.0206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58788e+06 ave 1.58788e+06 max 1.58788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587876 Ave neighs/atom = 396.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.86207402712, Press = 0.0682526331820694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -11265.656 -11265.656 -11408.261 -11408.261 275.87882 275.87882 66656.141 66656.141 180.07493 180.07493 74000 -11273.339 -11273.339 -11413.552 -11413.552 271.25226 271.25226 66619.999 66619.999 316.84234 316.84234 Loop time of 28.0781 on 1 procs for 1000 steps with 4000 atoms Performance: 3.077 ns/day, 7.799 hours/ns, 35.615 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.843 | 27.843 | 27.843 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061992 | 0.061992 | 0.061992 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.54 Other | | 0.02078 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58813e+06 ave 1.58813e+06 max 1.58813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588130 Ave neighs/atom = 397.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.854393841777, Press = 0.0609114014545629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -11273.339 -11273.339 -11413.552 -11413.552 271.25226 271.25226 66619.999 66619.999 316.84234 316.84234 75000 -11265.604 -11265.604 -11407.644 -11407.644 274.78443 274.78443 66566.222 66566.222 1209.5286 1209.5286 Loop time of 27.5864 on 1 procs for 1000 steps with 4000 atoms Performance: 3.132 ns/day, 7.663 hours/ns, 36.250 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.354 | 27.354 | 27.354 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061306 | 0.061306 | 0.061306 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15041 | 0.15041 | 0.15041 | 0.0 | 0.55 Other | | 0.0207 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58872e+06 ave 1.58872e+06 max 1.58872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588718 Ave neighs/atom = 397.18 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.844599793765, Press = 0.130262859869288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -11265.604 -11265.604 -11407.644 -11407.644 274.78443 274.78443 66566.222 66566.222 1209.5286 1209.5286 76000 -11270.98 -11270.98 -11410.648 -11410.648 270.19702 270.19702 66539.52 66539.52 1367.3671 1367.3671 Loop time of 27.8316 on 1 procs for 1000 steps with 4000 atoms Performance: 3.104 ns/day, 7.731 hours/ns, 35.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.597 | 27.597 | 27.597 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061676 | 0.061676 | 0.061676 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.55 Other | | 0.02065 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59124e+06 ave 1.59124e+06 max 1.59124e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591236 Ave neighs/atom = 397.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.841128243008, Press = 0.0296447400988558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -11270.98 -11270.98 -11410.648 -11410.648 270.19702 270.19702 66539.52 66539.52 1367.3671 1367.3671 77000 -11266.18 -11266.18 -11407.012 -11407.012 272.44849 272.44849 66605.612 66605.612 785.56737 785.56737 Loop time of 27.5094 on 1 procs for 1000 steps with 4000 atoms Performance: 3.141 ns/day, 7.641 hours/ns, 36.351 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.278 | 27.278 | 27.278 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06127 | 0.06127 | 0.06127 | 0.0 | 0.22 Output | 8.2016e-05 | 8.2016e-05 | 8.2016e-05 | 0.0 | 0.00 Modify | 0.14973 | 0.14973 | 0.14973 | 0.0 | 0.54 Other | | 0.02059 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.59148e+06 ave 1.59148e+06 max 1.59148e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1591484 Ave neighs/atom = 397.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.825834152693, Press = -0.0255949429679402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -11266.18 -11266.18 -11407.012 -11407.012 272.44849 272.44849 66605.612 66605.612 785.56737 785.56737 78000 -11270.661 -11270.661 -11409.787 -11409.787 269.14767 269.14767 66616.669 66616.669 505.79817 505.79817 Loop time of 27.7731 on 1 procs for 1000 steps with 4000 atoms Performance: 3.111 ns/day, 7.715 hours/ns, 36.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.54 | 27.54 | 27.54 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061405 | 0.061405 | 0.061405 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1509 | 0.1509 | 0.1509 | 0.0 | 0.54 Other | | 0.02058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58927e+06 ave 1.58927e+06 max 1.58927e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589266 Ave neighs/atom = 397.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832346546654, Press = -0.090800176620501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -11270.661 -11270.661 -11409.787 -11409.787 269.14767 269.14767 66616.669 66616.669 505.79817 505.79817 79000 -11267.04 -11267.04 -11407.988 -11407.988 272.67345 272.67345 66649.155 66649.155 254.23607 254.23607 Loop time of 27.9926 on 1 procs for 1000 steps with 4000 atoms Performance: 3.087 ns/day, 7.776 hours/ns, 35.724 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.757 | 27.757 | 27.757 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062319 | 0.062319 | 0.062319 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15182 | 0.15182 | 0.15182 | 0.0 | 0.54 Other | | 0.021 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58908e+06 ave 1.58908e+06 max 1.58908e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1589080 Ave neighs/atom = 397.27 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.858117908625, Press = -0.0981678207913957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -11267.04 -11267.04 -11407.988 -11407.988 272.67345 272.67345 66649.155 66649.155 254.23607 254.23607 80000 -11267.394 -11267.394 -11406.62 -11406.62 269.34253 269.34253 66656.349 66656.349 202.13027 202.13027 Loop time of 27.3043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.164 ns/day, 7.585 hours/ns, 36.624 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.075 | 27.075 | 27.075 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060434 | 0.060434 | 0.060434 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.14908 | 0.14908 | 0.14908 | 0.0 | 0.55 Other | | 0.02026 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58808e+06 ave 1.58808e+06 max 1.58808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1588080 Ave neighs/atom = 397.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.863100571898, Press = -0.0822162501177679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -11267.394 -11267.394 -11406.62 -11406.62 269.34253 269.34253 66656.349 66656.349 202.13027 202.13027 81000 -11266.914 -11266.914 -11406.937 -11406.937 270.8837 270.8837 66662.554 66662.554 143.6843 143.6843 Loop time of 26.4841 on 1 procs for 1000 steps with 4000 atoms Performance: 3.262 ns/day, 7.357 hours/ns, 37.758 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.259 | 26.259 | 26.259 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059364 | 0.059364 | 0.059364 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14551 | 0.14551 | 0.14551 | 0.0 | 0.55 Other | | 0.01973 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58783e+06 ave 1.58783e+06 max 1.58783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587826 Ave neighs/atom = 396.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893617895791, Press = -0.0911796682245043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -11266.914 -11266.914 -11406.937 -11406.937 270.8837 270.8837 66662.554 66662.554 143.6843 143.6843 82000 -11269.414 -11269.414 -11410.308 -11410.308 272.5682 272.5682 66659.14 66659.14 42.570256 42.570256 Loop time of 26.1304 on 1 procs for 1000 steps with 4000 atoms Performance: 3.306 ns/day, 7.258 hours/ns, 38.270 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.908 | 25.908 | 25.908 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05868 | 0.05868 | 0.05868 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14403 | 0.14403 | 0.14403 | 0.0 | 0.55 Other | | 0.01973 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58768e+06 ave 1.58768e+06 max 1.58768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587678 Ave neighs/atom = 396.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.898093851325, Press = -0.0995914389674458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -11269.414 -11269.414 -11410.308 -11410.308 272.5682 272.5682 66659.14 66659.14 42.570256 42.570256 83000 -11269.22 -11269.22 -11409.317 -11409.317 271.0264 271.0264 66676.662 66676.662 -102.72836 -102.72836 Loop time of 26.5029 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.362 hours/ns, 37.732 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.279 | 26.279 | 26.279 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058794 | 0.058794 | 0.058794 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.14526 | 0.14526 | 0.14526 | 0.0 | 0.55 Other | | 0.01974 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58772e+06 ave 1.58772e+06 max 1.58772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1587724 Ave neighs/atom = 396.931 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91722149598, Press = -0.239658619077618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -11269.22 -11269.22 -11409.317 -11409.317 271.0264 271.0264 66676.662 66676.662 -102.72836 -102.72836 84000 -11269.86 -11269.86 -11409.637 -11409.637 270.40772 270.40772 66695.414 66695.414 -330.34766 -330.34766 Loop time of 26.8907 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.470 hours/ns, 37.188 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.664 | 26.664 | 26.664 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059384 | 0.059384 | 0.059384 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14698 | 0.14698 | 0.14698 | 0.0 | 0.55 Other | | 0.01984 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58657e+06 ave 1.58657e+06 max 1.58657e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1586574 Ave neighs/atom = 396.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.923722996452, Press = -0.296930313712658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -11269.86 -11269.86 -11409.637 -11409.637 270.40772 270.40772 66695.414 66695.414 -330.34766 -330.34766 85000 -11265.685 -11265.685 -11407.367 -11407.367 274.09376 274.09376 66734.066 66734.066 -661.85905 -661.85905 Loop time of 25.9119 on 1 procs for 1000 steps with 4000 atoms Performance: 3.334 ns/day, 7.198 hours/ns, 38.592 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.691 | 25.691 | 25.691 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057769 | 0.057769 | 0.057769 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14346 | 0.14346 | 0.14346 | 0.0 | 0.55 Other | | 0.01927 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58572e+06 ave 1.58572e+06 max 1.58572e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585718 Ave neighs/atom = 396.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932991498285, Press = -0.375318464273052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -11265.685 -11265.685 -11407.367 -11407.367 274.09376 274.09376 66734.066 66734.066 -661.85905 -661.85905 86000 -11273.224 -11273.224 -11409.642 -11409.642 263.9105 263.9105 66739.239 66739.239 -884.99866 -884.99866 Loop time of 26.425 on 1 procs for 1000 steps with 4000 atoms Performance: 3.270 ns/day, 7.340 hours/ns, 37.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.201 | 26.201 | 26.201 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059186 | 0.059186 | 0.059186 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1453 | 0.1453 | 0.1453 | 0.0 | 0.55 Other | | 0.01954 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58479e+06 ave 1.58479e+06 max 1.58479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584788 Ave neighs/atom = 396.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.925250591414, Press = -0.391284046350051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -11273.224 -11273.224 -11409.642 -11409.642 263.9105 263.9105 66739.239 66739.239 -884.99866 -884.99866 87000 -11266.044 -11266.044 -11406.798 -11406.798 272.29815 272.29815 66757.367 66757.367 -896.88988 -896.88988 Loop time of 26.6868 on 1 procs for 1000 steps with 4000 atoms Performance: 3.238 ns/day, 7.413 hours/ns, 37.472 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.459 | 26.459 | 26.459 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060987 | 0.060987 | 0.060987 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1466 | 0.1466 | 0.1466 | 0.0 | 0.55 Other | | 0.01979 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58431e+06 ave 1.58431e+06 max 1.58431e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1584312 Ave neighs/atom = 396.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.907081353338, Press = -0.232766357131308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -11266.044 -11266.044 -11406.798 -11406.798 272.29815 272.29815 66757.367 66757.367 -896.88988 -896.88988 88000 -11268.042 -11268.042 -11411.032 -11411.032 276.6238 276.6238 66705.153 66705.153 -456.55038 -456.55038 Loop time of 26.1171 on 1 procs for 1000 steps with 4000 atoms Performance: 3.308 ns/day, 7.255 hours/ns, 38.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.894 | 25.894 | 25.894 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05891 | 0.05891 | 0.05891 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14463 | 0.14463 | 0.14463 | 0.0 | 0.55 Other | | 0.01954 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58339e+06 ave 1.58339e+06 max 1.58339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1583392 Ave neighs/atom = 395.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.911617493504, Press = -0.11556574562905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -11268.042 -11268.042 -11411.032 -11411.032 276.6238 276.6238 66705.153 66705.153 -456.55038 -456.55038 89000 -11266.796 -11266.796 -11409.359 -11409.359 275.79878 275.79878 66705.277 66705.277 -379.57494 -379.57494 Loop time of 26.5706 on 1 procs for 1000 steps with 4000 atoms Performance: 3.252 ns/day, 7.381 hours/ns, 37.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.343 | 26.343 | 26.343 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059376 | 0.059376 | 0.059376 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.14845 | 0.14845 | 0.14845 | 0.0 | 0.56 Other | | 0.01997 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58507e+06 ave 1.58507e+06 max 1.58507e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585074 Ave neighs/atom = 396.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.940284654173, Press = -0.0647324993602695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -11266.796 -11266.796 -11409.359 -11409.359 275.79878 275.79878 66705.277 66705.277 -379.57494 -379.57494 90000 -11267.334 -11267.334 -11407.04 -11407.04 270.27064 270.27064 66704.341 66704.341 -329.56599 -329.56599 Loop time of 27.6419 on 1 procs for 1000 steps with 4000 atoms Performance: 3.126 ns/day, 7.678 hours/ns, 36.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.41 | 27.41 | 27.41 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061205 | 0.061205 | 0.061205 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14994 | 0.14994 | 0.14994 | 0.0 | 0.54 Other | | 0.02043 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.5853e+06 ave 1.5853e+06 max 1.5853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585302 Ave neighs/atom = 396.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.949485341191, Press = 0.00649628526972543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.2 | 10.2 | 10.2 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -11267.334 -11267.334 -11407.04 -11407.04 270.27064 270.27064 66704.341 66704.341 -329.56599 -329.56599 91000 -11268.887 -11268.887 -11408.376 -11408.376 269.85057 269.85057 66734.723 66734.723 -731.43015 -731.43015 Loop time of 27.0003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.200 ns/day, 7.500 hours/ns, 37.037 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.772 | 26.772 | 26.772 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060149 | 0.060149 | 0.060149 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14774 | 0.14774 | 0.14774 | 0.0 | 0.55 Other | | 0.02014 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.58578e+06 ave 1.58578e+06 max 1.58578e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1585778 Ave neighs/atom = 396.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 66666.7807776337 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0