# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5226424932479863*${_u_distance} variable latticeconst_converted equal 3.5226424932479863*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52264249324799 Lattice spacing in x,y,z = 3.52264 3.52264 3.52264 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2264 35.2264 35.2264) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000463009 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Ni__MO_381861218831_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43712.5064015288 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*1*${_u_distance}) variable V0_metal equal 43712.5064015288/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43712.5064015288*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43712.5064015288 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 11.7548 ghost atom cutoff = 11.7548 binsize = 5.87738, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.7548 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16831.531 -16831.531 -16962.387 -16962.387 253.15 253.15 43712.506 43712.506 3197.4423 3197.4423 1000 -16692.883 -16692.883 -16829.72 -16829.72 264.71884 264.71884 44063.708 44063.708 -1788.0775 -1788.0775 Loop time of 147.008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.588 ns/day, 40.836 hours/ns, 6.802 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.13 | 146.13 | 146.13 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23068 | 0.23068 | 0.23068 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.55524 | 0.55524 | 0.55524 | 0.0 | 0.38 Other | | 0.09454 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.504e+06 ave 2.504e+06 max 2.504e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2504000 Ave neighs/atom = 626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16692.883 -16692.883 -16829.72 -16829.72 264.71884 264.71884 44063.708 44063.708 -1788.0775 -1788.0775 2000 -16701.043 -16701.043 -16831.335 -16831.335 252.06006 252.06006 44002.944 44002.944 458.95878 458.95878 Loop time of 144.742 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.206 hours/ns, 6.909 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.02 | 144.02 | 144.02 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21378 | 0.21378 | 0.21378 | 0.0 | 0.15 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.42043 | 0.42043 | 0.42043 | 0.0 | 0.29 Other | | 0.08994 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47556e+06 ave 2.47556e+06 max 2.47556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475556 Ave neighs/atom = 618.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16701.043 -16701.043 -16831.335 -16831.335 252.06006 252.06006 44002.944 44002.944 458.95878 458.95878 3000 -16698.912 -16698.912 -16828.197 -16828.197 250.11066 250.11066 44003.524 44003.524 655.55405 655.55405 Loop time of 144.643 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.179 hours/ns, 6.914 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.8 | 143.8 | 143.8 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31602 | 0.31602 | 0.31602 | 0.0 | 0.22 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.46541 | 0.46541 | 0.46541 | 0.0 | 0.32 Other | | 0.06447 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47818e+06 ave 2.47818e+06 max 2.47818e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478180 Ave neighs/atom = 619.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16698.912 -16698.912 -16828.197 -16828.197 250.11066 250.11066 44003.524 44003.524 655.55405 655.55405 4000 -16698.865 -16698.865 -16829.4 -16829.4 252.52952 252.52952 44030.253 44030.253 -537.40821 -537.40821 Loop time of 139.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.620 ns/day, 38.724 hours/ns, 7.173 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.57 | 138.57 | 138.57 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2437 | 0.2437 | 0.2437 | 0.0 | 0.17 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.48958 | 0.48958 | 0.48958 | 0.0 | 0.35 Other | | 0.1044 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47783e+06 ave 2.47783e+06 max 2.47783e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477828 Ave neighs/atom = 619.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16698.865 -16698.865 -16829.4 -16829.4 252.52952 252.52952 44030.253 44030.253 -537.40821 -537.40821 5000 -16699.36 -16699.36 -16830.229 -16830.229 253.17433 253.17433 43987.87 43987.87 1171.5055 1171.5055 Loop time of 135.893 on 1 procs for 1000 steps with 4000 atoms Performance: 0.636 ns/day, 37.748 hours/ns, 7.359 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.07 | 135.07 | 135.07 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26476 | 0.26476 | 0.26476 | 0.0 | 0.19 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.49788 | 0.49788 | 0.49788 | 0.0 | 0.37 Other | | 0.06468 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47713e+06 ave 2.47713e+06 max 2.47713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477128 Ave neighs/atom = 619.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.408896396986, Press = -260.148312169591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16699.36 -16699.36 -16830.229 -16830.229 253.17433 253.17433 43987.87 43987.87 1171.5055 1171.5055 6000 -16698.788 -16698.788 -16828.155 -16828.155 250.26985 250.26985 44067.991 44067.991 -2014.591 -2014.591 Loop time of 133.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.648 ns/day, 37.012 hours/ns, 7.505 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 132.41 | 132.41 | 132.41 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22426 | 0.22426 | 0.22426 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54128 | 0.54128 | 0.54128 | 0.0 | 0.41 Other | | 0.06466 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47839e+06 ave 2.47839e+06 max 2.47839e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478390 Ave neighs/atom = 619.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.912721657028, Press = -41.8448723399156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16698.788 -16698.788 -16828.155 -16828.155 250.26985 250.26985 44067.991 44067.991 -2014.591 -2014.591 7000 -16700.086 -16700.086 -16830.688 -16830.688 252.65868 252.65868 43968.312 43968.312 1967.354 1967.354 Loop time of 130.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.664 ns/day, 36.145 hours/ns, 7.685 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.33 | 129.33 | 129.33 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27442 | 0.27442 | 0.27442 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45195 | 0.45195 | 0.45195 | 0.0 | 0.35 Other | | 0.06471 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47499e+06 ave 2.47499e+06 max 2.47499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474990 Ave neighs/atom = 618.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.173374300223, Press = 20.2808880192361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16700.086 -16700.086 -16830.688 -16830.688 252.65868 252.65868 43968.312 43968.312 1967.354 1967.354 8000 -16700.412 -16700.412 -16832.779 -16832.779 256.07315 256.07315 44015.758 44015.758 -124.18327 -124.18327 Loop time of 127.649 on 1 procs for 1000 steps with 4000 atoms Performance: 0.677 ns/day, 35.458 hours/ns, 7.834 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.86 | 126.86 | 126.86 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26362 | 0.26362 | 0.26362 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.43865 | 0.43865 | 0.43865 | 0.0 | 0.34 Other | | 0.08458 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47901e+06 ave 2.47901e+06 max 2.47901e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479010 Ave neighs/atom = 619.753 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.309173825108, Press = -18.6605755785405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16700.412 -16700.412 -16832.779 -16832.779 256.07315 256.07315 44015.758 44015.758 -124.18327 -124.18327 9000 -16698.359 -16698.359 -16829.284 -16829.284 253.28335 253.28335 44029.278 44029.278 -469.11281 -469.11281 Loop time of 128.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.671 ns/day, 35.753 hours/ns, 7.769 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.9 | 127.9 | 127.9 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34453 | 0.34453 | 0.34453 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36199 | 0.36199 | 0.36199 | 0.0 | 0.28 Other | | 0.1044 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4776e+06 ave 2.4776e+06 max 2.4776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477598 Ave neighs/atom = 619.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.303726044984, Press = -0.59323189891492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16698.359 -16698.359 -16829.284 -16829.284 253.28335 253.28335 44029.278 44029.278 -469.11281 -469.11281 10000 -16696.186 -16696.186 -16826.663 -16826.663 252.41667 252.41667 43994.395 43994.395 1161.0088 1161.0088 Loop time of 125.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.738 hours/ns, 7.996 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.31 | 124.31 | 124.31 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23399 | 0.23399 | 0.23399 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4426 | 0.4426 | 0.4426 | 0.0 | 0.35 Other | | 0.06463 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47717e+06 ave 2.47717e+06 max 2.47717e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477172 Ave neighs/atom = 619.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247906355849, Press = -5.94746930510601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16696.186 -16696.186 -16826.663 -16826.663 252.41667 252.41667 43994.395 43994.395 1161.0088 1161.0088 11000 -16701.813 -16701.813 -16830.852 -16830.852 249.63422 249.63422 44051.874 44051.874 -1564.5328 -1564.5328 Loop time of 120.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.569 hours/ns, 8.275 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.25 | 120.25 | 120.25 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.214 | 0.214 | 0.214 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31626 | 0.31626 | 0.31626 | 0.0 | 0.26 Other | | 0.06472 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47829e+06 ave 2.47829e+06 max 2.47829e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478290 Ave neighs/atom = 619.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.329770107842, Press = -5.12958861291848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16701.813 -16701.813 -16830.852 -16830.852 249.63422 249.63422 44051.874 44051.874 -1564.5328 -1564.5328 12000 -16698.25 -16698.25 -16829.964 -16829.964 254.81082 254.81082 43965.243 43965.243 2156.8462 2156.8462 Loop time of 116.943 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.484 hours/ns, 8.551 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.36 | 116.36 | 116.36 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10441 | 0.10441 | 0.10441 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39824 | 0.39824 | 0.39824 | 0.0 | 0.34 Other | | 0.08507 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47634e+06 ave 2.47634e+06 max 2.47634e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476340 Ave neighs/atom = 619.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.125905348304, Press = 3.57244436651425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16698.25 -16698.25 -16829.964 -16829.964 254.81082 254.81082 43965.243 43965.243 2156.8462 2156.8462 13000 -16700.942 -16700.942 -16831.077 -16831.077 251.75546 251.75546 44025.661 44025.661 -485.0062 -485.0062 Loop time of 112.902 on 1 procs for 1000 steps with 4000 atoms Performance: 0.765 ns/day, 31.362 hours/ns, 8.857 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.36 | 112.36 | 112.36 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20447 | 0.20447 | 0.20447 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30229 | 0.30229 | 0.30229 | 0.0 | 0.27 Other | | 0.0346 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47962e+06 ave 2.47962e+06 max 2.47962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479618 Ave neighs/atom = 619.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.119940616758, Press = -8.94772896694375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16700.942 -16700.942 -16831.077 -16831.077 251.75546 251.75546 44025.661 44025.661 -485.0062 -485.0062 14000 -16695.566 -16695.566 -16828.938 -16828.938 258.01818 258.01818 44029.258 44029.258 -392.42248 -392.42248 Loop time of 111.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.102 hours/ns, 8.931 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.44 | 111.44 | 111.44 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1804 | 0.1804 | 0.1804 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30404 | 0.30404 | 0.30404 | 0.0 | 0.27 Other | | 0.04677 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47738e+06 ave 2.47738e+06 max 2.47738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477378 Ave neighs/atom = 619.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.138455581155, Press = -0.596629764482276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16695.566 -16695.566 -16828.938 -16828.938 258.01818 258.01818 44029.258 44029.258 -392.42248 -392.42248 15000 -16699.779 -16699.779 -16832.985 -16832.985 257.69768 257.69768 43999.629 43999.629 570.73647 570.73647 Loop time of 118.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.798 hours/ns, 8.469 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.45 | 117.45 | 117.45 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16944 | 0.16944 | 0.16944 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41317 | 0.41317 | 0.41317 | 0.0 | 0.35 Other | | 0.04592 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47685e+06 ave 2.47685e+06 max 2.47685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476850 Ave neighs/atom = 619.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.263140843085, Press = -2.75907892884842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16699.779 -16699.779 -16832.985 -16832.985 257.69768 257.69768 43999.629 43999.629 570.73647 570.73647 16000 -16697.111 -16697.111 -16826.538 -16826.538 250.3857 250.3857 44049.099 44049.099 -1096.3538 -1096.3538 Loop time of 113.766 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.602 hours/ns, 8.790 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.13 | 113.13 | 113.13 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25336 | 0.25336 | 0.25336 | 0.0 | 0.22 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.33372 | 0.33372 | 0.33372 | 0.0 | 0.29 Other | | 0.04661 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47834e+06 ave 2.47834e+06 max 2.47834e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478344 Ave neighs/atom = 619.586 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.36377470942, Press = -2.8350821973619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16697.111 -16697.111 -16826.538 -16826.538 250.3857 250.3857 44049.099 44049.099 -1096.3538 -1096.3538 17000 -16698.022 -16698.022 -16829.704 -16829.704 254.74908 254.74908 43973.108 43973.108 1866.3279 1866.3279 Loop time of 111.243 on 1 procs for 1000 steps with 4000 atoms Performance: 0.777 ns/day, 30.901 hours/ns, 8.989 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.64 | 110.64 | 110.64 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15011 | 0.15011 | 0.15011 | 0.0 | 0.13 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.3216 | 0.3216 | 0.3216 | 0.0 | 0.29 Other | | 0.1266 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47606e+06 ave 2.47606e+06 max 2.47606e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476058 Ave neighs/atom = 619.014 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.263150374302, Press = 2.0213860188035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16698.022 -16698.022 -16829.704 -16829.704 254.74908 254.74908 43973.108 43973.108 1866.3279 1866.3279 18000 -16704.52 -16704.52 -16831.705 -16831.705 246.04697 246.04697 44025.306 44025.306 -540.31517 -540.31517 Loop time of 128.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.674 ns/day, 35.618 hours/ns, 7.799 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.51 | 127.51 | 127.51 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2113 | 0.2113 | 0.2113 | 0.0 | 0.16 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.41341 | 0.41341 | 0.41341 | 0.0 | 0.32 Other | | 0.08693 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47936e+06 ave 2.47936e+06 max 2.47936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479360 Ave neighs/atom = 619.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.165660374768, Press = -5.93789329569418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16704.52 -16704.52 -16831.705 -16831.705 246.04697 246.04697 44025.306 44025.306 -540.31517 -540.31517 19000 -16697.901 -16697.901 -16829.286 -16829.286 254.17272 254.17272 44034.109 44034.109 -660.86992 -660.86992 Loop time of 131.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.659 ns/day, 36.428 hours/ns, 7.625 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.23 | 130.23 | 130.23 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31282 | 0.31282 | 0.31282 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50342 | 0.50342 | 0.50342 | 0.0 | 0.38 Other | | 0.09665 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47728e+06 ave 2.47728e+06 max 2.47728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477282 Ave neighs/atom = 619.321 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.104326504141, Press = 0.842661006082748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16697.901 -16697.901 -16829.286 -16829.286 254.17272 254.17272 44034.109 44034.109 -660.86992 -660.86992 20000 -16699.56 -16699.56 -16831.551 -16831.551 255.3445 255.3445 43988.582 43988.582 1085.6317 1085.6317 Loop time of 131.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.657 ns/day, 36.511 hours/ns, 7.608 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.73 | 130.73 | 130.73 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23935 | 0.23935 | 0.23935 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40319 | 0.40319 | 0.40319 | 0.0 | 0.31 Other | | 0.06646 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47681e+06 ave 2.47681e+06 max 2.47681e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476810 Ave neighs/atom = 619.202 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.064825169891, Press = -2.47226918287852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16699.56 -16699.56 -16831.551 -16831.551 255.3445 255.3445 43988.582 43988.582 1085.6317 1085.6317 21000 -16698.971 -16698.971 -16830.874 -16830.874 255.17551 255.17551 44057.509 44057.509 -1732.3202 -1732.3202 Loop time of 123.207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.224 hours/ns, 8.116 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.55 | 122.55 | 122.55 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14978 | 0.14978 | 0.14978 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43828 | 0.43828 | 0.43828 | 0.0 | 0.36 Other | | 0.06659 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47881e+06 ave 2.47881e+06 max 2.47881e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478812 Ave neighs/atom = 619.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.09956965179, Press = -2.03150658956175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16698.971 -16698.971 -16830.874 -16830.874 255.17551 255.17551 44057.509 44057.509 -1732.3202 -1732.3202 22000 -16701.45 -16701.45 -16830.486 -16830.486 249.62849 249.62849 43985.423 43985.423 1207.4964 1207.4964 Loop time of 121.069 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.630 hours/ns, 8.260 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.4 | 120.4 | 120.4 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1505 | 0.1505 | 0.1505 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.46087 | 0.46087 | 0.46087 | 0.0 | 0.38 Other | | 0.05764 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47623e+06 ave 2.47623e+06 max 2.47623e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476234 Ave neighs/atom = 619.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.080562604611, Press = 0.763162176943786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16701.45 -16701.45 -16830.486 -16830.486 249.62849 249.62849 43985.423 43985.423 1207.4964 1207.4964 23000 -16697.688 -16697.688 -16829.597 -16829.597 255.1861 255.1861 44021.95 44021.95 -176.06958 -176.06958 Loop time of 120.562 on 1 procs for 1000 steps with 4000 atoms Performance: 0.717 ns/day, 33.489 hours/ns, 8.295 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.82 | 119.82 | 119.82 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25129 | 0.25129 | 0.25129 | 0.0 | 0.21 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46193 | 0.46193 | 0.46193 | 0.0 | 0.38 Other | | 0.02688 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47873e+06 ave 2.47873e+06 max 2.47873e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478728 Ave neighs/atom = 619.682 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.075491928114, Press = -4.28006131719199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16697.688 -16697.688 -16829.597 -16829.597 255.1861 255.1861 44021.95 44021.95 -176.06958 -176.06958 24000 -16699.108 -16699.108 -16828.952 -16828.952 251.19108 251.19108 44049.606 44049.606 -1312.0605 -1312.0605 Loop time of 122.789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.704 ns/day, 34.108 hours/ns, 8.144 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.02 | 122.02 | 122.02 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31391 | 0.31391 | 0.31391 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40372 | 0.40372 | 0.40372 | 0.0 | 0.33 Other | | 0.04699 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47712e+06 ave 2.47712e+06 max 2.47712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477118 Ave neighs/atom = 619.279 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.002362892472, Press = 0.883058217330677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16699.108 -16699.108 -16828.952 -16828.952 251.19108 251.19108 44049.606 44049.606 -1312.0605 -1312.0605 25000 -16701.842 -16701.842 -16831.446 -16831.446 250.72707 250.72707 43983.944 43983.944 1237.2966 1237.2966 Loop time of 118.459 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.905 hours/ns, 8.442 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.63 | 117.63 | 117.63 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28185 | 0.28185 | 0.28185 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49588 | 0.49588 | 0.49588 | 0.0 | 0.42 Other | | 0.04774 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47614e+06 ave 2.47614e+06 max 2.47614e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476140 Ave neighs/atom = 619.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.960714391454, Press = -1.29831312396296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16701.842 -16701.842 -16831.446 -16831.446 250.72707 250.72707 43983.944 43983.944 1237.2966 1237.2966 26000 -16699.505 -16699.505 -16827.353 -16827.353 247.33027 247.33027 44032.058 44032.058 -495.32943 -495.32943 Loop time of 115.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.063 hours/ns, 8.664 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.81 | 114.81 | 114.81 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089135 | 0.089135 | 0.089135 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48198 | 0.48198 | 0.48198 | 0.0 | 0.42 Other | | 0.0468 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47884e+06 ave 2.47884e+06 max 2.47884e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478840 Ave neighs/atom = 619.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.895009659997, Press = -1.39400356950339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16699.505 -16699.505 -16827.353 -16827.353 247.33027 247.33027 44032.058 44032.058 -495.32943 -495.32943 27000 -16699.767 -16699.767 -16831.574 -16831.574 254.99075 254.99075 44009.058 44009.058 248.96319 248.96319 Loop time of 117.549 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.652 hours/ns, 8.507 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.83 | 116.83 | 116.83 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21102 | 0.21102 | 0.21102 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4194 | 0.4194 | 0.4194 | 0.0 | 0.36 Other | | 0.08651 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47678e+06 ave 2.47678e+06 max 2.47678e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476782 Ave neighs/atom = 619.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916871738782, Press = -0.386870162020002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16699.767 -16699.767 -16831.574 -16831.574 254.99075 254.99075 44009.058 44009.058 248.96319 248.96319 28000 -16699.564 -16699.564 -16831.202 -16831.202 254.66271 254.66271 44016.457 44016.457 -13.174365 -13.174365 Loop time of 115.691 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.136 hours/ns, 8.644 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.05 | 115.05 | 115.05 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18173 | 0.18173 | 0.18173 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43336 | 0.43336 | 0.43336 | 0.0 | 0.37 Other | | 0.02633 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47798e+06 ave 2.47798e+06 max 2.47798e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477984 Ave neighs/atom = 619.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.84685599251, Press = -1.62621442068616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16699.564 -16699.564 -16831.202 -16831.202 254.66271 254.66271 44016.457 44016.457 -13.174365 -13.174365 29000 -16701.3 -16701.3 -16832.839 -16832.839 254.47141 254.47141 44041.302 44041.302 -1189.8033 -1189.8033 Loop time of 110.995 on 1 procs for 1000 steps with 4000 atoms Performance: 0.778 ns/day, 30.832 hours/ns, 9.009 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.42 | 110.42 | 110.42 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17799 | 0.17799 | 0.17799 | 0.0 | 0.16 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 0.34743 | 0.34743 | 0.34743 | 0.0 | 0.31 Other | | 0.046 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47781e+06 ave 2.47781e+06 max 2.47781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477808 Ave neighs/atom = 619.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863611442102, Press = 0.212419750319604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16701.3 -16701.3 -16832.839 -16832.839 254.47141 254.47141 44041.302 44041.302 -1189.8033 -1189.8033 30000 -16697.652 -16697.652 -16829.342 -16829.342 254.76221 254.76221 43965.924 43965.924 2219.4968 2219.4968 Loop time of 108.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.793 ns/day, 30.246 hours/ns, 9.184 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.33 | 108.33 | 108.33 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17026 | 0.17026 | 0.17026 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35697 | 0.35697 | 0.35697 | 0.0 | 0.33 Other | | 0.02567 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47688e+06 ave 2.47688e+06 max 2.47688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476878 Ave neighs/atom = 619.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.858917935684, Press = -1.04071119235334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16697.652 -16697.652 -16829.342 -16829.342 254.76221 254.76221 43965.924 43965.924 2219.4968 2219.4968 31000 -16697.499 -16697.499 -16829.76 -16829.76 255.86751 255.86751 44061.792 44061.792 -1792.2501 -1792.2501 Loop time of 107.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.849 hours/ns, 9.306 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.83 | 106.83 | 106.83 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22415 | 0.22415 | 0.22415 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33807 | 0.33807 | 0.33807 | 0.0 | 0.31 Other | | 0.06564 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.479e+06 ave 2.479e+06 max 2.479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479002 Ave neighs/atom = 619.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.834644574385, Press = -1.99290563898921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16697.499 -16697.499 -16829.76 -16829.76 255.86751 255.86751 44061.792 44061.792 -1792.2501 -1792.2501 32000 -16698.652 -16698.652 -16828.283 -16828.283 250.77894 250.77894 44006.116 44006.116 541.09552 541.09552 Loop time of 114.443 on 1 procs for 1000 steps with 4000 atoms Performance: 0.755 ns/day, 31.790 hours/ns, 8.738 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.79 | 113.79 | 113.79 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14718 | 0.14718 | 0.14718 | 0.0 | 0.13 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.42653 | 0.42653 | 0.42653 | 0.0 | 0.37 Other | | 0.08363 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47568e+06 ave 2.47568e+06 max 2.47568e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475676 Ave neighs/atom = 618.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.833485273497, Press = 0.326489655187425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16698.652 -16698.652 -16828.283 -16828.283 250.77894 250.77894 44006.116 44006.116 541.09552 541.09552 33000 -16698.837 -16698.837 -16830.581 -16830.581 254.86742 254.86742 44015.628 44015.628 44.23869 44.23869 Loop time of 120.228 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.397 hours/ns, 8.318 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.49 | 119.49 | 119.49 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28546 | 0.28546 | 0.28546 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38544 | 0.38544 | 0.38544 | 0.0 | 0.32 Other | | 0.06583 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47786e+06 ave 2.47786e+06 max 2.47786e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477860 Ave neighs/atom = 619.465 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.850802135712, Press = -1.27808575730522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16698.837 -16698.837 -16830.581 -16830.581 254.86742 254.86742 44015.628 44015.628 44.23869 44.23869 34000 -16698.689 -16698.689 -16829.165 -16829.165 252.41471 252.41471 44025.466 44025.466 -297.80448 -297.80448 Loop time of 119.907 on 1 procs for 1000 steps with 4000 atoms Performance: 0.721 ns/day, 33.308 hours/ns, 8.340 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.43 | 119.43 | 119.43 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18081 | 0.18081 | 0.18081 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22807 | 0.22807 | 0.22807 | 0.0 | 0.19 Other | | 0.06622 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47774e+06 ave 2.47774e+06 max 2.47774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477744 Ave neighs/atom = 619.436 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.861035813972, Press = -0.584204390000184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16698.689 -16698.689 -16829.165 -16829.165 252.41471 252.41471 44025.466 44025.466 -297.80448 -297.80448 35000 -16702.78 -16702.78 -16830.886 -16830.886 247.83084 247.83084 43991.864 43991.864 917.7885 917.7885 Loop time of 118.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.730 ns/day, 32.857 hours/ns, 8.454 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.78 | 117.78 | 117.78 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14758 | 0.14758 | 0.14758 | 0.0 | 0.12 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32887 | 0.32887 | 0.32887 | 0.0 | 0.28 Other | | 0.02614 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47693e+06 ave 2.47693e+06 max 2.47693e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476926 Ave neighs/atom = 619.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.855086526779, Press = -0.685203665767634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16702.78 -16702.78 -16830.886 -16830.886 247.83084 247.83084 43991.864 43991.864 917.7885 917.7885 36000 -16698.337 -16698.337 -16828.935 -16828.935 252.65179 252.65179 44068.711 44068.711 -2064.8174 -2064.8174 Loop time of 120.781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.550 hours/ns, 8.279 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.02 | 120.02 | 120.02 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22872 | 0.22872 | 0.22872 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4681 | 0.4681 | 0.4681 | 0.0 | 0.39 Other | | 0.06622 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4787e+06 ave 2.4787e+06 max 2.4787e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478704 Ave neighs/atom = 619.676 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.842012771281, Press = -2.55761361117326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16698.337 -16698.337 -16828.935 -16828.935 252.65179 252.65179 44068.711 44068.711 -2064.8174 -2064.8174 37000 -16699.482 -16699.482 -16828.743 -16828.743 250.0652 250.0652 44009.956 44009.956 357.84115 357.84115 Loop time of 120.205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.719 ns/day, 33.390 hours/ns, 8.319 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.52 | 119.52 | 119.52 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19168 | 0.19168 | 0.19168 | 0.0 | 0.16 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41038 | 0.41038 | 0.41038 | 0.0 | 0.34 Other | | 0.08669 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47531e+06 ave 2.47531e+06 max 2.47531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475306 Ave neighs/atom = 618.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.897920636375, Press = 1.14534802561374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16699.482 -16699.482 -16828.743 -16828.743 250.0652 250.0652 44009.956 44009.956 357.84115 357.84115 38000 -16696.275 -16696.275 -16827.087 -16827.087 253.06443 253.06443 44002.406 44002.406 846.06069 846.06069 Loop time of 116.984 on 1 procs for 1000 steps with 4000 atoms Performance: 0.739 ns/day, 32.496 hours/ns, 8.548 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.39 | 116.39 | 116.39 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19524 | 0.19524 | 0.19524 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30996 | 0.30996 | 0.30996 | 0.0 | 0.26 Other | | 0.08667 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47744e+06 ave 2.47744e+06 max 2.47744e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477438 Ave neighs/atom = 619.36 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918936504798, Press = -1.42943354873014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16696.275 -16696.275 -16827.087 -16827.087 253.06443 253.06443 44002.406 44002.406 846.06069 846.06069 39000 -16702.92 -16702.92 -16829.522 -16829.522 244.91864 244.91864 44033.233 44033.233 -732.07444 -732.07444 Loop time of 117.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.734 hours/ns, 8.486 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.34 | 117.34 | 117.34 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14956 | 0.14956 | 0.14956 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28831 | 0.28831 | 0.28831 | 0.0 | 0.24 Other | | 0.06609 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47813e+06 ave 2.47813e+06 max 2.47813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478128 Ave neighs/atom = 619.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.868114408886, Press = -0.534508356943745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16702.92 -16702.92 -16829.522 -16829.522 244.91864 244.91864 44033.233 44033.233 -732.07444 -732.07444 40000 -16698.858 -16698.858 -16829.935 -16829.935 253.57701 253.57701 43998.529 43998.529 793.31967 793.31967 Loop time of 124.948 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.708 hours/ns, 8.003 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.31 | 124.31 | 124.31 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15311 | 0.15311 | 0.15311 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43355 | 0.43355 | 0.43355 | 0.0 | 0.35 Other | | 0.0472 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47659e+06 ave 2.47659e+06 max 2.47659e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476594 Ave neighs/atom = 619.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.854988106583, Press = -0.280383821990712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16698.858 -16698.858 -16829.935 -16829.935 253.57701 253.57701 43998.529 43998.529 793.31967 793.31967 41000 -16699.322 -16699.322 -16830.904 -16830.904 254.55443 254.55443 44035.174 44035.174 -782.0984 -782.0984 Loop time of 119.558 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.210 hours/ns, 8.364 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.85 | 118.85 | 118.85 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22907 | 0.22907 | 0.22907 | 0.0 | 0.19 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.43097 | 0.43097 | 0.43097 | 0.0 | 0.36 Other | | 0.04744 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47863e+06 ave 2.47863e+06 max 2.47863e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478630 Ave neighs/atom = 619.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.828800659975, Press = -1.59890589572245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16699.322 -16699.322 -16830.904 -16830.904 254.55443 254.55443 44035.174 44035.174 -782.0984 -782.0984 42000 -16697.143 -16697.143 -16829.453 -16829.453 255.9626 255.9626 44030.469 44030.469 -463.6153 -463.6153 Loop time of 123.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.701 ns/day, 34.229 hours/ns, 8.115 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.63 | 122.63 | 122.63 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21735 | 0.21735 | 0.21735 | 0.0 | 0.18 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33034 | 0.33034 | 0.33034 | 0.0 | 0.27 Other | | 0.04645 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47731e+06 ave 2.47731e+06 max 2.47731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477308 Ave neighs/atom = 619.327 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.83932413602, Press = 1.29536210127569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16697.143 -16697.143 -16829.453 -16829.453 255.9626 255.9626 44030.469 44030.469 -463.6153 -463.6153 43000 -16699.24 -16699.24 -16831.065 -16831.065 255.02595 255.02595 43978.536 43978.536 1596.2716 1596.2716 Loop time of 120.775 on 1 procs for 1000 steps with 4000 atoms Performance: 0.715 ns/day, 33.549 hours/ns, 8.280 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.07 | 120.07 | 120.07 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24185 | 0.24185 | 0.24185 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.39408 | 0.39408 | 0.39408 | 0.0 | 0.33 Other | | 0.06673 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47713e+06 ave 2.47713e+06 max 2.47713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477126 Ave neighs/atom = 619.282 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837103884517, Press = -1.22611217101055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16699.24 -16699.24 -16831.065 -16831.065 255.02595 255.02595 43978.536 43978.536 1596.2716 1596.2716 44000 -16699.876 -16699.876 -16829.713 -16829.713 251.17767 251.17767 44046.785 44046.785 -1230.4551 -1230.4551 Loop time of 115.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.212 hours/ns, 8.624 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.04 | 115.04 | 115.04 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42806 | 0.42806 | 0.42806 | 0.0 | 0.37 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44202 | 0.44202 | 0.44202 | 0.0 | 0.38 Other | | 0.0519 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47938e+06 ave 2.47938e+06 max 2.47938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479378 Ave neighs/atom = 619.845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881458764028, Press = -0.485900104678197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16699.876 -16699.876 -16829.713 -16829.713 251.17767 251.17767 44046.785 44046.785 -1230.4551 -1230.4551 45000 -16694.367 -16694.367 -16827.947 -16827.947 258.42038 258.42038 43999.203 43999.203 958.5947 958.5947 Loop time of 114.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.756 ns/day, 31.764 hours/ns, 8.745 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.84 | 113.84 | 113.84 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16931 | 0.16931 | 0.16931 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29894 | 0.29894 | 0.29894 | 0.0 | 0.26 Other | | 0.04659 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47626e+06 ave 2.47626e+06 max 2.47626e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476258 Ave neighs/atom = 619.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916123411433, Press = -0.075355533806243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16694.367 -16694.367 -16827.947 -16827.947 258.42038 258.42038 43999.203 43999.203 958.5947 958.5947 46000 -16698.589 -16698.589 -16830.23 -16830.23 254.66824 254.66824 44028.489 44028.489 -474.14596 -474.14596 Loop time of 113.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.760 ns/day, 31.565 hours/ns, 8.800 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.99 | 112.99 | 112.99 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16474 | 0.16474 | 0.16474 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45728 | 0.45728 | 0.45728 | 0.0 | 0.40 Other | | 0.02521 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47815e+06 ave 2.47815e+06 max 2.47815e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478148 Ave neighs/atom = 619.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.928552788996, Press = -1.24711629508426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16698.589 -16698.589 -16830.23 -16830.23 254.66824 254.66824 44028.489 44028.489 -474.14596 -474.14596 47000 -16705.197 -16705.197 -16831.461 -16831.461 244.26593 244.26593 44018.978 44018.978 -296.21675 -296.21675 Loop time of 108.089 on 1 procs for 1000 steps with 4000 atoms Performance: 0.799 ns/day, 30.025 hours/ns, 9.252 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.54 | 107.54 | 107.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12721 | 0.12721 | 0.12721 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37636 | 0.37636 | 0.37636 | 0.0 | 0.35 Other | | 0.04565 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47734e+06 ave 2.47734e+06 max 2.47734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477344 Ave neighs/atom = 619.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915181600504, Press = 0.441290154362068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16705.197 -16705.197 -16831.461 -16831.461 244.26593 244.26593 44018.978 44018.978 -296.21675 -296.21675 48000 -16698.337 -16698.337 -16830.298 -16830.298 255.28821 255.28821 43982.502 43982.502 1459.8666 1459.8666 Loop time of 110.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.783 ns/day, 30.650 hours/ns, 9.063 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.6 | 109.6 | 109.6 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2894 | 0.2894 | 0.2894 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.36864 | 0.36864 | 0.36864 | 0.0 | 0.33 Other | | 0.08579 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47779e+06 ave 2.47779e+06 max 2.47779e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477794 Ave neighs/atom = 619.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891712715811, Press = -1.00620961457552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16698.337 -16698.337 -16830.298 -16830.298 255.28821 255.28821 43982.502 43982.502 1459.8666 1459.8666 49000 -16703.305 -16703.305 -16831.916 -16831.916 248.80741 248.80741 44051.643 44051.643 -1610.752 -1610.752 Loop time of 104.198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.829 ns/day, 28.944 hours/ns, 9.597 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.68 | 103.68 | 103.68 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14816 | 0.14816 | 0.14816 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3352 | 0.3352 | 0.3352 | 0.0 | 0.32 Other | | 0.03104 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4791e+06 ave 2.4791e+06 max 2.4791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479100 Ave neighs/atom = 619.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.863735762882, Press = -0.52153944527493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16703.305 -16703.305 -16831.916 -16831.916 248.80741 248.80741 44051.643 44051.643 -1610.752 -1610.752 50000 -16700.976 -16700.976 -16835.26 -16835.26 259.78139 259.78139 43983.822 43983.822 1114.7924 1114.7924 Loop time of 96.003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.900 ns/day, 26.668 hours/ns, 10.416 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.59 | 95.59 | 95.59 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12519 | 0.12519 | 0.12519 | 0.0 | 0.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26303 | 0.26303 | 0.26303 | 0.0 | 0.27 Other | | 0.02469 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4765e+06 ave 2.4765e+06 max 2.4765e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476502 Ave neighs/atom = 619.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.865316556077, Press = 0.0583812100136503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16700.976 -16700.976 -16835.26 -16835.26 259.78139 259.78139 43983.822 43983.822 1114.7924 1114.7924 51000 -16695.755 -16695.755 -16827.915 -16827.915 255.67188 255.67188 44029.828 44029.828 -361.02236 -361.02236 Loop time of 90.4133 on 1 procs for 1000 steps with 4000 atoms Performance: 0.956 ns/day, 25.115 hours/ns, 11.060 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.818 | 89.818 | 89.818 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14609 | 0.14609 | 0.14609 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38448 | 0.38448 | 0.38448 | 0.0 | 0.43 Other | | 0.0651 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47933e+06 ave 2.47933e+06 max 2.47933e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479332 Ave neighs/atom = 619.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.882112421244, Press = -1.25745557624966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16695.755 -16695.755 -16827.915 -16827.915 255.67188 255.67188 44029.828 44029.828 -361.02236 -361.02236 52000 -16700.005 -16700.005 -16833.491 -16833.491 258.23637 258.23637 44029.6 44029.6 -713.11821 -713.11821 Loop time of 93.9414 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.095 hours/ns, 10.645 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.281 | 93.281 | 93.281 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19425 | 0.19425 | 0.19425 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38165 | 0.38165 | 0.38165 | 0.0 | 0.41 Other | | 0.08452 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47704e+06 ave 2.47704e+06 max 2.47704e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477038 Ave neighs/atom = 619.26 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916784535549, Press = 0.302284142491428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16700.005 -16700.005 -16833.491 -16833.491 258.23637 258.23637 44029.6 44029.6 -713.11821 -713.11821 53000 -16697.745 -16697.745 -16828.376 -16828.376 252.71307 252.71307 43984.526 43984.526 1441.3387 1441.3387 Loop time of 95.4248 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.507 hours/ns, 10.479 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.909 | 94.909 | 94.909 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18556 | 0.18556 | 0.18556 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28464 | 0.28464 | 0.28464 | 0.0 | 0.30 Other | | 0.04523 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47734e+06 ave 2.47734e+06 max 2.47734e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477344 Ave neighs/atom = 619.336 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.916720349117, Press = -0.785599810795556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16697.745 -16697.745 -16828.376 -16828.376 252.71307 252.71307 43984.526 43984.526 1441.3387 1441.3387 54000 -16699.688 -16699.688 -16827.793 -16827.793 247.82654 247.82654 44058.831 44058.831 -1645.5883 -1645.5883 Loop time of 89.474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.966 ns/day, 24.854 hours/ns, 11.176 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.028 | 89.028 | 89.028 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12482 | 0.12482 | 0.12482 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29644 | 0.29644 | 0.29644 | 0.0 | 0.33 Other | | 0.0245 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47836e+06 ave 2.47836e+06 max 2.47836e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478356 Ave neighs/atom = 619.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.937534023589, Press = -0.590777100758882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16699.688 -16699.688 -16827.793 -16827.793 247.82654 247.82654 44058.831 44058.831 -1645.5883 -1645.5883 55000 -16695.334 -16695.334 -16827.543 -16827.543 255.76788 255.76788 43991.781 43991.781 1231.5748 1231.5748 Loop time of 84.1661 on 1 procs for 1000 steps with 4000 atoms Performance: 1.027 ns/day, 23.379 hours/ns, 11.881 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.648 | 83.648 | 83.648 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12416 | 0.12416 | 0.12416 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29885 | 0.29885 | 0.29885 | 0.0 | 0.36 Other | | 0.09485 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4758e+06 ave 2.4758e+06 max 2.4758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475800 Ave neighs/atom = 618.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.963629353985, Press = 0.215949315463665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16695.334 -16695.334 -16827.543 -16827.543 255.76788 255.76788 43991.781 43991.781 1231.5748 1231.5748 56000 -16698.681 -16698.681 -16828.659 -16828.659 251.4511 251.4511 44025.635 44025.635 -296.59427 -296.59427 Loop time of 104.536 on 1 procs for 1000 steps with 4000 atoms Performance: 0.827 ns/day, 29.038 hours/ns, 9.566 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.92 | 103.92 | 103.92 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12682 | 0.12682 | 0.12682 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44491 | 0.44491 | 0.44491 | 0.0 | 0.43 Other | | 0.04541 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47828e+06 ave 2.47828e+06 max 2.47828e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478278 Ave neighs/atom = 619.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.97327141025, Press = -1.11428990912835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16698.681 -16698.681 -16828.659 -16828.659 251.4511 251.4511 44025.635 44025.635 -296.59427 -296.59427 57000 -16699.205 -16699.205 -16828.406 -16828.406 249.94799 249.94799 44035.542 44035.542 -692.5645 -692.5645 Loop time of 109.411 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.392 hours/ns, 9.140 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.84 | 108.84 | 108.84 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18688 | 0.18688 | 0.18688 | 0.0 | 0.17 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35671 | 0.35671 | 0.35671 | 0.0 | 0.33 Other | | 0.02586 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47711e+06 ave 2.47711e+06 max 2.47711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477110 Ave neighs/atom = 619.278 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.979056017283, Press = 0.299733814140926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16699.205 -16699.205 -16828.406 -16828.406 249.94799 249.94799 44035.542 44035.542 -692.5645 -692.5645 58000 -16703.573 -16703.573 -16832.735 -16832.735 249.87203 249.87203 43957.618 43957.618 2230.1064 2230.1064 Loop time of 107.435 on 1 procs for 1000 steps with 4000 atoms Performance: 0.804 ns/day, 29.843 hours/ns, 9.308 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.85 | 106.85 | 106.85 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16629 | 0.16629 | 0.16629 | 0.0 | 0.15 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.3949 | 0.3949 | 0.3949 | 0.0 | 0.37 Other | | 0.02541 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47685e+06 ave 2.47685e+06 max 2.47685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476850 Ave neighs/atom = 619.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.955972517254, Press = -0.848627714220746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16703.573 -16703.573 -16832.735 -16832.735 249.87203 249.87203 43957.618 43957.618 2230.1064 2230.1064 59000 -16698.396 -16698.396 -16829.315 -16829.315 253.27297 253.27297 44067.167 44067.167 -2045.8775 -2045.8775 Loop time of 107.648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.803 ns/day, 29.902 hours/ns, 9.290 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.05 | 107.05 | 107.05 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16914 | 0.16914 | 0.16914 | 0.0 | 0.16 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.38203 | 0.38203 | 0.38203 | 0.0 | 0.35 Other | | 0.04683 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47981e+06 ave 2.47981e+06 max 2.47981e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479812 Ave neighs/atom = 619.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949973011124, Press = -0.625191348075562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16698.396 -16698.396 -16829.315 -16829.315 253.27297 253.27297 44067.167 44067.167 -2045.8775 -2045.8775 60000 -16703.388 -16703.388 -16832.392 -16832.392 249.56621 249.56621 43996.104 43996.104 659.14791 659.14791 Loop time of 105.132 on 1 procs for 1000 steps with 4000 atoms Performance: 0.822 ns/day, 29.203 hours/ns, 9.512 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.4 | 104.4 | 104.4 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24764 | 0.24764 | 0.24764 | 0.0 | 0.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.39426 | 0.39426 | 0.39426 | 0.0 | 0.38 Other | | 0.08548 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4753e+06 ave 2.4753e+06 max 2.4753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2475302 Ave neighs/atom = 618.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.925985930021, Press = -0.0429552384477345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16703.388 -16703.388 -16832.392 -16832.392 249.56621 249.56621 43996.104 43996.104 659.14791 659.14791 61000 -16697.393 -16697.393 -16827.297 -16827.297 251.30846 251.30846 44022.104 44022.104 -24.88595 -24.88595 Loop time of 102.623 on 1 procs for 1000 steps with 4000 atoms Performance: 0.842 ns/day, 28.506 hours/ns, 9.744 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.08 | 102.08 | 102.08 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22695 | 0.22695 | 0.22695 | 0.0 | 0.22 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.26531 | 0.26531 | 0.26531 | 0.0 | 0.26 Other | | 0.04737 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47832e+06 ave 2.47832e+06 max 2.47832e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478320 Ave neighs/atom = 619.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.911707274399, Press = -0.749033263100832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16697.393 -16697.393 -16827.297 -16827.297 251.30846 251.30846 44022.104 44022.104 -24.88595 -24.88595 62000 -16701.995 -16701.995 -16831.617 -16831.617 250.76341 250.76341 44023.51 44023.51 -417.89004 -417.89004 Loop time of 99.9194 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.755 hours/ns, 10.008 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.413 | 99.413 | 99.413 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14669 | 0.14669 | 0.14669 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3148 | 0.3148 | 0.3148 | 0.0 | 0.32 Other | | 0.04531 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47718e+06 ave 2.47718e+06 max 2.47718e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477184 Ave neighs/atom = 619.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.906740303031, Press = -0.114145606827439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16701.995 -16701.995 -16831.617 -16831.617 250.76341 250.76341 44023.51 44023.51 -417.89004 -417.89004 63000 -16696.672 -16696.672 -16830.067 -16830.067 258.06103 258.06103 43958.319 43958.319 2512.8018 2512.8018 Loop time of 97.8508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.883 ns/day, 27.181 hours/ns, 10.220 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.312 | 97.312 | 97.312 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18856 | 0.18856 | 0.18856 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32541 | 0.32541 | 0.32541 | 0.0 | 0.33 Other | | 0.02519 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4777e+06 ave 2.4777e+06 max 2.4777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477704 Ave neighs/atom = 619.426 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893311590971, Press = -0.69805856330473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16696.672 -16696.672 -16830.067 -16830.067 258.06103 258.06103 43958.319 43958.319 2512.8018 2512.8018 64000 -16702.589 -16702.589 -16830.495 -16830.495 247.4426 247.4426 44079.877 44079.877 -2708.9142 -2708.9142 Loop time of 113.43 on 1 procs for 1000 steps with 4000 atoms Performance: 0.762 ns/day, 31.508 hours/ns, 8.816 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.8 | 112.8 | 112.8 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1675 | 0.1675 | 0.1675 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39602 | 0.39602 | 0.39602 | 0.0 | 0.35 Other | | 0.06526 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47959e+06 ave 2.47959e+06 max 2.47959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2479592 Ave neighs/atom = 619.898 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.885647842471, Press = -0.799676657790981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16702.589 -16702.589 -16830.495 -16830.495 247.4426 247.4426 44079.877 44079.877 -2708.9142 -2708.9142 65000 -16699.501 -16699.501 -16826.591 -16826.591 245.8636 245.8636 43992.904 43992.904 1176.5653 1176.5653 Loop time of 109.189 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.330 hours/ns, 9.158 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.6 | 108.6 | 108.6 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21643 | 0.21643 | 0.21643 | 0.0 | 0.20 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.30341 | 0.30341 | 0.30341 | 0.0 | 0.28 Other | | 0.06475 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47493e+06 ave 2.47493e+06 max 2.47493e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474934 Ave neighs/atom = 618.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.891106457536, Press = 0.136351420944418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16699.501 -16699.501 -16826.591 -16826.591 245.8636 245.8636 43992.904 43992.904 1176.5653 1176.5653 66000 -16697.733 -16697.733 -16829.54 -16829.54 254.99021 254.99021 44018.716 44018.716 -12.817031 -12.817031 Loop time of 105.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.816 ns/day, 29.397 hours/ns, 9.449 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.23 | 105.23 | 105.23 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20631 | 0.20631 | 0.20631 | 0.0 | 0.19 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35437 | 0.35437 | 0.35437 | 0.0 | 0.33 Other | | 0.04512 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47777e+06 ave 2.47777e+06 max 2.47777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477766 Ave neighs/atom = 619.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90747922265, Press = -0.815020335594724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16697.733 -16697.733 -16829.54 -16829.54 254.99021 254.99021 44018.716 44018.716 -12.817031 -12.817031 67000 -16696.522 -16696.522 -16829.533 -16829.533 257.31795 257.31795 44041.436 44041.436 -935.02051 -935.02051 Loop time of 102.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.427 hours/ns, 9.772 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.76 | 101.76 | 101.76 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14528 | 0.14528 | 0.14528 | 0.0 | 0.14 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.3676 | 0.3676 | 0.3676 | 0.0 | 0.36 Other | | 0.06531 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47741e+06 ave 2.47741e+06 max 2.47741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477408 Ave neighs/atom = 619.352 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92451393515, Press = 0.0696851389627491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16696.522 -16696.522 -16829.533 -16829.533 257.31795 257.31795 44041.436 44041.436 -935.02051 -935.02051 68000 -16700.907 -16700.907 -16828.135 -16828.135 246.13224 246.13224 43972.782 43972.782 1881.6933 1881.6933 Loop time of 100.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.942 hours/ns, 9.941 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.04 | 100.04 | 100.04 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18612 | 0.18612 | 0.18612 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3439 | 0.3439 | 0.3439 | 0.0 | 0.34 Other | | 0.02475 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47644e+06 ave 2.47644e+06 max 2.47644e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2476438 Ave neighs/atom = 619.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.948077878047, Press = -0.338419595977576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16700.907 -16700.907 -16828.135 -16828.135 246.13224 246.13224 43972.782 43972.782 1881.6933 1881.6933 69000 -16695.498 -16695.498 -16830.226 -16830.226 260.6403 260.6403 44086.267 44086.267 -2797.6337 -2797.6337 Loop time of 96.4128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.896 ns/day, 26.781 hours/ns, 10.372 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.859 | 95.859 | 95.859 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18491 | 0.18491 | 0.18491 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32435 | 0.32435 | 0.32435 | 0.0 | 0.34 Other | | 0.04466 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.4788e+06 ave 2.4788e+06 max 2.4788e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2478804 Ave neighs/atom = 619.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.966098776069, Press = -1.11235965521727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16695.498 -16695.498 -16830.226 -16830.226 260.6403 260.6403 44086.267 44086.267 -2797.6337 -2797.6337 70000 -16699.891 -16699.891 -16829.324 -16829.324 250.3977 250.3977 44002.498 44002.498 609.59414 609.59414 Loop time of 96.5108 on 1 procs for 1000 steps with 4000 atoms Performance: 0.895 ns/day, 26.809 hours/ns, 10.362 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.877 | 95.877 | 95.877 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22532 | 0.22532 | 0.22532 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36346 | 0.36346 | 0.36346 | 0.0 | 0.38 Other | | 0.04486 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47429e+06 ave 2.47429e+06 max 2.47429e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2474294 Ave neighs/atom = 618.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.968003199203, Press = 0.462320589022067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16699.891 -16699.891 -16829.324 -16829.324 250.3977 250.3977 44002.498 44002.498 609.59414 609.59414 71000 -16695.825 -16695.825 -16826.815 -16826.815 253.4076 253.4076 44013.352 44013.352 387.12308 387.12308 Loop time of 95.4008 on 1 procs for 1000 steps with 4000 atoms Performance: 0.906 ns/day, 26.500 hours/ns, 10.482 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.84 | 94.84 | 94.84 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29472 | 0.29472 | 0.29472 | 0.0 | 0.31 Other | | 0.1049 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47792e+06 ave 2.47792e+06 max 2.47792e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477922 Ave neighs/atom = 619.481 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.979588929949, Press = -0.650932589967799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.79 | 15.79 | 15.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16695.825 -16695.825 -16826.815 -16826.815 253.4076 253.4076 44013.352 44013.352 387.12308 387.12308 72000 -16698.205 -16698.205 -16828.393 -16828.393 251.85831 251.85831 44038.756 44038.756 -815.01219 -815.01219 Loop time of 92.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.777 hours/ns, 10.776 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.323 | 92.323 | 92.323 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12619 | 0.12619 | 0.12619 | 0.0 | 0.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26409 | 0.26409 | 0.26409 | 0.0 | 0.28 Other | | 0.08523 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13969 ave 13969 max 13969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.47719e+06 ave 2.47719e+06 max 2.47719e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2477186 Ave neighs/atom = 619.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 44016.9016702494 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0