# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614999994635582*${_u_distance} variable latticeconst_converted equal 3.614999994635582*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61499999463558 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000524044 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_WilliamsMishinHamilton_2006_CuAg__MO_128703483589_005 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47241.6331646897 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6331646897/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6331646897/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6331646897/(1*1*${_u_distance}) variable V0_metal equal 47241.6331646897/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.6331646897*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.6331646897 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.99501 ghost atom cutoff = 7.99501 binsize = 3.99751, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.99501 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47241.633 47241.633 3192.3955 3192.3955 1000 -13866.504 -13866.504 -14010.251 -14010.251 278.08776 278.08776 47843.007 47843.007 799.75644 799.75644 Loop time of 37.4019 on 1 procs for 1000 steps with 4000 atoms Performance: 2.310 ns/day, 10.389 hours/ns, 26.737 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.799 | 36.799 | 36.799 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13417 | 0.13417 | 0.13417 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.42651 | 0.42651 | 0.42651 | 0.0 | 1.14 Other | | 0.04183 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13866.504 -13866.504 -14010.251 -14010.251 278.08776 278.08776 47843.007 47843.007 799.75644 799.75644 2000 -13879.014 -13879.014 -14017.851 -14017.851 268.5909 268.5909 47864.623 47864.623 -844.9792 -844.9792 Loop time of 38.9045 on 1 procs for 1000 steps with 4000 atoms Performance: 2.221 ns/day, 10.807 hours/ns, 25.704 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.28 | 38.28 | 38.28 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15496 | 0.15496 | 0.15496 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.42729 | 0.42729 | 0.42729 | 0.0 | 1.10 Other | | 0.04203 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715824 ave 715824 max 715824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715824 Ave neighs/atom = 178.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13879.014 -13879.014 -14017.851 -14017.851 268.5909 268.5909 47864.623 47864.623 -844.9792 -844.9792 3000 -13871.422 -13871.422 -14009.462 -14009.462 267.04817 267.04817 47863.411 47863.411 118.29767 118.29767 Loop time of 38.042 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.567 hours/ns, 26.287 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.299 | 37.299 | 37.299 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2248 | 0.2248 | 0.2248 | 0.0 | 0.59 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.39664 | 0.39664 | 0.39664 | 0.0 | 1.04 Other | | 0.1217 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715256 ave 715256 max 715256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715256 Ave neighs/atom = 178.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13871.422 -13871.422 -14009.462 -14009.462 267.04817 267.04817 47863.411 47863.411 118.29767 118.29767 4000 -13878.919 -13878.919 -14017.218 -14017.218 267.54915 267.54915 47854.516 47854.516 -434.94433 -434.94433 Loop time of 37.271 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.353 hours/ns, 26.831 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.729 | 36.729 | 36.729 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15462 | 0.15462 | 0.15462 | 0.0 | 0.41 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36534 | 0.36534 | 0.36534 | 0.0 | 0.98 Other | | 0.02191 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715930 ave 715930 max 715930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715930 Ave neighs/atom = 178.982 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13878.919 -13878.919 -14017.218 -14017.218 267.54915 267.54915 47854.516 47854.516 -434.94433 -434.94433 5000 -13871.638 -13871.638 -14011.158 -14011.158 269.9094 269.9094 47844.691 47844.691 542.93133 542.93133 Loop time of 35.6446 on 1 procs for 1000 steps with 4000 atoms Performance: 2.424 ns/day, 9.901 hours/ns, 28.055 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.1 | 35.1 | 35.1 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095244 | 0.095244 | 0.095244 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42758 | 0.42758 | 0.42758 | 0.0 | 1.20 Other | | 0.02167 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714964 ave 714964 max 714964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714964 Ave neighs/atom = 178.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.853717137915, Press = 195.806428932536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13871.638 -13871.638 -14011.158 -14011.158 269.9094 269.9094 47844.691 47844.691 542.93133 542.93133 6000 -13877.009 -13877.009 -14018.488 -14018.488 273.70068 273.70068 47792.046 47792.046 1309.8446 1309.8446 Loop time of 34.2997 on 1 procs for 1000 steps with 4000 atoms Performance: 2.519 ns/day, 9.528 hours/ns, 29.155 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.762 | 33.762 | 33.762 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11457 | 0.11457 | 0.11457 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38126 | 0.38126 | 0.38126 | 0.0 | 1.11 Other | | 0.04174 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715922 ave 715922 max 715922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715922 Ave neighs/atom = 178.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.048570935552, Press = 8.47930626475085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13877.009 -13877.009 -14018.488 -14018.488 273.70068 273.70068 47792.046 47792.046 1309.8446 1309.8446 7000 -13873.78 -13873.78 -14016.862 -14016.862 276.80228 276.80228 47844.979 47844.979 12.470514 12.470514 Loop time of 35.1556 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.765 hours/ns, 28.445 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.528 | 34.528 | 34.528 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45153 | 0.45153 | 0.45153 | 0.0 | 1.28 Other | | 0.06197 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716126 ave 716126 max 716126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716126 Ave neighs/atom = 179.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.383049484832, Press = -33.4962851481882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13873.78 -13873.78 -14016.862 -14016.862 276.80228 276.80228 47844.979 47844.979 12.470514 12.470514 8000 -13875.931 -13875.931 -14017.132 -14017.132 273.16397 273.16397 47902.294 47902.294 -1738.7257 -1738.7257 Loop time of 33.9061 on 1 procs for 1000 steps with 4000 atoms Performance: 2.548 ns/day, 9.418 hours/ns, 29.493 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.379 | 33.379 | 33.379 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19452 | 0.19452 | 0.19452 | 0.0 | 0.57 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.31131 | 0.31131 | 0.31131 | 0.0 | 0.92 Other | | 0.02152 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715468 ave 715468 max 715468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715468 Ave neighs/atom = 178.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.882355484996, Press = -2.51868447978923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13875.931 -13875.931 -14017.132 -14017.132 273.16397 273.16397 47902.294 47902.294 -1738.7257 -1738.7257 9000 -13875.891 -13875.891 -14015.444 -14015.444 269.97302 269.97302 47881.351 47881.351 -1026.8263 -1026.8263 Loop time of 34.3264 on 1 procs for 1000 steps with 4000 atoms Performance: 2.517 ns/day, 9.535 hours/ns, 29.132 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.741 | 33.741 | 33.741 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21247 | 0.21247 | 0.21247 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35105 | 0.35105 | 0.35105 | 0.0 | 1.02 Other | | 0.02197 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714622 ave 714622 max 714622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714622 Ave neighs/atom = 178.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.960827636925, Press = 7.5558357863552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13875.891 -13875.891 -14015.444 -14015.444 269.97302 269.97302 47881.351 47881.351 -1026.8263 -1026.8263 10000 -13873.961 -13873.961 -14015.21 -14015.21 273.25589 273.25589 47823.819 47823.819 776.18561 776.18561 Loop time of 34.0849 on 1 procs for 1000 steps with 4000 atoms Performance: 2.535 ns/day, 9.468 hours/ns, 29.338 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.415 | 33.415 | 33.415 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15453 | 0.15453 | 0.15453 | 0.0 | 0.45 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.49367 | 0.49367 | 0.49367 | 0.0 | 1.45 Other | | 0.02171 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715324 ave 715324 max 715324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715324 Ave neighs/atom = 178.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.945819003614, Press = 4.04805472814888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13873.961 -13873.961 -14015.21 -14015.21 273.25589 273.25589 47823.819 47823.819 776.18561 776.18561 11000 -13877.759 -13877.759 -14017.875 -14017.875 271.06299 271.06299 47802.371 47802.371 1057.7487 1057.7487 Loop time of 33.5489 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.319 hours/ns, 29.807 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.001 | 33.001 | 33.001 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094678 | 0.094678 | 0.094678 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43181 | 0.43181 | 0.43181 | 0.0 | 1.29 Other | | 0.02172 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715558 ave 715558 max 715558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715558 Ave neighs/atom = 178.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811477290851, Press = 0.8154317372831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13877.759 -13877.759 -14017.875 -14017.875 271.06299 271.06299 47802.371 47802.371 1057.7487 1057.7487 12000 -13876.399 -13876.399 -14018.505 -14018.505 274.91406 274.91406 47830.274 47830.274 290.43406 290.43406 Loop time of 34.5329 on 1 procs for 1000 steps with 4000 atoms Performance: 2.502 ns/day, 9.592 hours/ns, 28.958 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.834 | 33.834 | 33.834 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10492 | 0.10492 | 0.10492 | 0.0 | 0.30 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.51169 | 0.51169 | 0.51169 | 0.0 | 1.48 Other | | 0.082 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715662 ave 715662 max 715662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715662 Ave neighs/atom = 178.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.986732062707, Press = -4.13088113075704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13876.399 -13876.399 -14018.505 -14018.505 274.91406 274.91406 47830.274 47830.274 290.43406 290.43406 13000 -13871.532 -13871.532 -14015.246 -14015.246 278.02586 278.02586 47943.748 47943.748 -2738.7287 -2738.7287 Loop time of 33.8431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.553 ns/day, 9.401 hours/ns, 29.548 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.324 | 33.324 | 33.324 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12494 | 0.12494 | 0.12494 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35185 | 0.35185 | 0.35185 | 0.0 | 1.04 Other | | 0.04209 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715388 ave 715388 max 715388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715388 Ave neighs/atom = 178.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.087402992399, Press = -2.26352053052865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13871.532 -13871.532 -14015.246 -14015.246 278.02586 278.02586 47943.748 47943.748 -2738.7287 -2738.7287 14000 -13875.586 -13875.586 -14017.482 -14017.482 274.50598 274.50598 47881.299 47881.299 -1122.5886 -1122.5886 Loop time of 31.5992 on 1 procs for 1000 steps with 4000 atoms Performance: 2.734 ns/day, 8.778 hours/ns, 31.646 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.156 | 31.156 | 31.156 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094033 | 0.094033 | 0.094033 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32682 | 0.32682 | 0.32682 | 0.0 | 1.03 Other | | 0.02183 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714500 ave 714500 max 714500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714500 Ave neighs/atom = 178.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.254142857305, Press = 7.31686117337065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13875.586 -13875.586 -14017.482 -14017.482 274.50598 274.50598 47881.299 47881.299 -1122.5886 -1122.5886 15000 -13871.927 -13871.927 -14016.846 -14016.846 280.35542 280.35542 47822.783 47822.783 698.10434 698.10434 Loop time of 32.8128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.633 ns/day, 9.115 hours/ns, 30.476 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.286 | 32.286 | 32.286 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11442 | 0.11442 | 0.11442 | 0.0 | 0.35 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.37069 | 0.37069 | 0.37069 | 0.0 | 1.13 Other | | 0.04167 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714994 ave 714994 max 714994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714994 Ave neighs/atom = 178.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.285237480129, Press = 1.89291250567114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13871.927 -13871.927 -14016.846 -14016.846 280.35542 280.35542 47822.783 47822.783 698.10434 698.10434 16000 -13876.151 -13876.151 -14018.049 -14018.049 274.51257 274.51257 47817.186 47817.186 629.24036 629.24036 Loop time of 34.0192 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.450 hours/ns, 29.395 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.45 | 33.45 | 33.45 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13498 | 0.13498 | 0.13498 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37195 | 0.37195 | 0.37195 | 0.0 | 1.09 Other | | 0.06193 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715308 ave 715308 max 715308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715308 Ave neighs/atom = 178.827 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.210997981612, Press = -0.765016471577939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13876.151 -13876.151 -14018.049 -14018.049 274.51257 274.51257 47817.186 47817.186 629.24036 629.24036 17000 -13875.869 -13875.869 -14016.366 -14016.366 271.80105 271.80105 47866.369 47866.369 -644.81112 -644.81112 Loop time of 32.236 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.954 hours/ns, 31.021 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.743 | 31.743 | 31.743 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13496 | 0.13496 | 0.13496 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33578 | 0.33578 | 0.33578 | 0.0 | 1.04 Other | | 0.02206 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715716 ave 715716 max 715716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715716 Ave neighs/atom = 178.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.166746477903, Press = -1.78180609220667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13875.869 -13875.869 -14016.366 -14016.366 271.80105 271.80105 47866.369 47866.369 -644.81112 -644.81112 18000 -13878.223 -13878.223 -14016.336 -14016.336 267.18954 267.18954 47899.093 47899.093 -1680.7136 -1680.7136 Loop time of 32.6013 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.056 hours/ns, 30.674 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.093 | 32.093 | 32.093 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094297 | 0.094297 | 0.094297 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33008 | 0.33008 | 0.33008 | 0.0 | 1.01 Other | | 0.08344 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715096 ave 715096 max 715096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715096 Ave neighs/atom = 178.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.963476675653, Press = 0.854826756210164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13878.223 -13878.223 -14016.336 -14016.336 267.18954 267.18954 47899.093 47899.093 -1680.7136 -1680.7136 19000 -13872.189 -13872.189 -14016.409 -14016.409 279.0026 279.0026 47853.335 47853.335 -166.89977 -166.89977 Loop time of 35.4626 on 1 procs for 1000 steps with 4000 atoms Performance: 2.436 ns/day, 9.851 hours/ns, 28.199 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.795 | 34.795 | 34.795 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074182 | 0.074182 | 0.074182 | 0.0 | 0.21 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.51216 | 0.51216 | 0.51216 | 0.0 | 1.44 Other | | 0.08161 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714768 ave 714768 max 714768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714768 Ave neighs/atom = 178.692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.979592487244, Press = 6.0006831863043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13872.189 -13872.189 -14016.409 -14016.409 279.0026 279.0026 47853.335 47853.335 -166.89977 -166.89977 20000 -13876.718 -13876.718 -14016.511 -14016.511 270.43935 270.43935 47771.164 47771.164 2109.0114 2109.0114 Loop time of 34.2267 on 1 procs for 1000 steps with 4000 atoms Performance: 2.524 ns/day, 9.507 hours/ns, 29.217 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.686 | 33.686 | 33.686 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11811 | 0.11811 | 0.11811 | 0.0 | 0.35 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.38055 | 0.38055 | 0.38055 | 0.0 | 1.11 Other | | 0.04152 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715248 ave 715248 max 715248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715248 Ave neighs/atom = 178.812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.015921264159, Press = 1.92410771308377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13876.718 -13876.718 -14016.511 -14016.511 270.43935 270.43935 47771.164 47771.164 2109.0114 2109.0114 21000 -13873.158 -13873.158 -14015.582 -14015.582 275.52874 275.52874 47827.596 47827.596 676.23799 676.23799 Loop time of 32.4729 on 1 procs for 1000 steps with 4000 atoms Performance: 2.661 ns/day, 9.020 hours/ns, 30.795 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.945 | 31.945 | 31.945 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35142 | 0.35142 | 0.35142 | 0.0 | 1.08 Other | | 0.06175 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716210 ave 716210 max 716210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716210 Ave neighs/atom = 179.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.958625603253, Press = -1.96648429918978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13873.158 -13873.158 -14015.582 -14015.582 275.52874 275.52874 47827.596 47827.596 676.23799 676.23799 22000 -13878.98 -13878.98 -14019.076 -14019.076 271.02657 271.02657 47880.949 47880.949 -1346.6454 -1346.6454 Loop time of 33.2996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.595 ns/day, 9.250 hours/ns, 30.030 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.734 | 32.734 | 32.734 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.40 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38972 | 0.38972 | 0.38972 | 0.0 | 1.17 Other | | 0.04137 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715468 ave 715468 max 715468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715468 Ave neighs/atom = 178.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901983829104, Press = -1.01809046877802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13878.98 -13878.98 -14019.076 -14019.076 271.02657 271.02657 47880.949 47880.949 -1346.6454 -1346.6454 23000 -13873.565 -13873.565 -14014.391 -14014.391 272.43826 272.43826 47871.502 47871.502 -590.91524 -590.91524 Loop time of 31.5625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.767 hours/ns, 31.683 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.987 | 30.987 | 30.987 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1037 | 0.1037 | 0.1037 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40988 | 0.40988 | 0.40988 | 0.0 | 1.30 Other | | 0.0616 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714620 ave 714620 max 714620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714620 Ave neighs/atom = 178.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.79160847816, Press = 1.57316535761443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13873.565 -13873.565 -14014.391 -14014.391 272.43826 272.43826 47871.502 47871.502 -590.91524 -590.91524 24000 -13875.762 -13875.762 -14017.407 -14017.407 274.02155 274.02155 47825.024 47825.024 468.74856 468.74856 Loop time of 31.8112 on 1 procs for 1000 steps with 4000 atoms Performance: 2.716 ns/day, 8.836 hours/ns, 31.435 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.224 | 31.224 | 31.224 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17401 | 0.17401 | 0.17401 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37137 | 0.37137 | 0.37137 | 0.0 | 1.17 Other | | 0.04157 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715378 ave 715378 max 715378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715378 Ave neighs/atom = 178.845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.835117382898, Press = 0.805547852699185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13875.762 -13875.762 -14017.407 -14017.407 274.02155 274.02155 47825.024 47825.024 468.74856 468.74856 25000 -13869.129 -13869.129 -14011.683 -14011.683 275.78058 275.78058 47854.828 47854.828 212.64231 212.64231 Loop time of 31.8885 on 1 procs for 1000 steps with 4000 atoms Performance: 2.709 ns/day, 8.858 hours/ns, 31.359 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.171 | 31.171 | 31.171 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17469 | 0.17469 | 0.17469 | 0.0 | 0.55 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46109 | 0.46109 | 0.46109 | 0.0 | 1.45 Other | | 0.08177 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715730 ave 715730 max 715730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715730 Ave neighs/atom = 178.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.951479723613, Press = 0.476053019164535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13869.129 -13869.129 -14011.683 -14011.683 275.78058 275.78058 47854.828 47854.828 212.64231 212.64231 26000 -13876.224 -13876.224 -14015.281 -14015.281 269.01457 269.01457 47854.544 47854.544 -200.21256 -200.21256 Loop time of 31.8575 on 1 procs for 1000 steps with 4000 atoms Performance: 2.712 ns/day, 8.849 hours/ns, 31.390 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.45 | 31.45 | 31.45 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073884 | 0.073884 | 0.073884 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31203 | 0.31203 | 0.31203 | 0.0 | 0.98 Other | | 0.02163 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715984 ave 715984 max 715984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715984 Ave neighs/atom = 178.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.951649241709, Press = 0.824178011447348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13876.224 -13876.224 -14015.281 -14015.281 269.01457 269.01457 47854.544 47854.544 -200.21256 -200.21256 27000 -13878.864 -13878.864 -14016.898 -14016.898 267.03649 267.03649 47841.997 47841.997 -60.067819 -60.067819 Loop time of 30.9301 on 1 procs for 1000 steps with 4000 atoms Performance: 2.793 ns/day, 8.592 hours/ns, 32.331 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.426 | 30.426 | 30.426 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1338 | 0.1338 | 0.1338 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32853 | 0.32853 | 0.32853 | 0.0 | 1.06 Other | | 0.04155 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715214 ave 715214 max 715214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715214 Ave neighs/atom = 178.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.92725556889, Press = 1.07743971072095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13878.864 -13878.864 -14016.898 -14016.898 267.03649 267.03649 47841.997 47841.997 -60.067819 -60.067819 28000 -13874.356 -13874.356 -14014.5 -14014.5 271.11806 271.11806 47817.443 47817.443 995.8931 995.8931 Loop time of 28.7511 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.986 hours/ns, 34.781 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.215 | 28.215 | 28.215 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2045 | 0.2045 | 0.2045 | 0.0 | 0.71 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30919 | 0.30919 | 0.30919 | 0.0 | 1.08 Other | | 0.02201 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715550 ave 715550 max 715550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715550 Ave neighs/atom = 178.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.87639432158, Press = 1.25776210019313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13874.356 -13874.356 -14014.5 -14014.5 271.11806 271.11806 47817.443 47817.443 995.8931 995.8931 29000 -13875.323 -13875.323 -14017.26 -14017.26 274.58703 274.58703 47816.701 47816.701 802.75558 802.75558 Loop time of 28.5199 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.922 hours/ns, 35.063 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.072 | 28.072 | 28.072 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11409 | 0.11409 | 0.11409 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31179 | 0.31179 | 0.31179 | 0.0 | 1.09 Other | | 0.02213 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715738 ave 715738 max 715738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715738 Ave neighs/atom = 178.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.863796349889, Press = -0.699407091944609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13875.323 -13875.323 -14017.26 -14017.26 274.58703 274.58703 47816.701 47816.701 802.75558 802.75558 30000 -13876.761 -13876.761 -14015.917 -14015.917 269.20733 269.20733 47872.417 47872.417 -820.26159 -820.26159 Loop time of 34.1273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.532 ns/day, 9.480 hours/ns, 29.302 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.573 | 33.573 | 33.573 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18379 | 0.18379 | 0.18379 | 0.0 | 0.54 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32929 | 0.32929 | 0.32929 | 0.0 | 0.96 Other | | 0.04137 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715604 ave 715604 max 715604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715604 Ave neighs/atom = 178.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.812260712078, Press = -1.73232711817969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13876.761 -13876.761 -14015.917 -14015.917 269.20733 269.20733 47872.417 47872.417 -820.26159 -820.26159 31000 -13875.399 -13875.399 -14015.101 -14015.101 270.26311 270.26311 47901.45 47901.45 -1576.9425 -1576.9425 Loop time of 35.7758 on 1 procs for 1000 steps with 4000 atoms Performance: 2.415 ns/day, 9.938 hours/ns, 27.952 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.192 | 35.192 | 35.192 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38933 | 0.38933 | 0.38933 | 0.0 | 1.09 Other | | 0.04131 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715204 ave 715204 max 715204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715204 Ave neighs/atom = 178.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.800384970336, Press = 0.796172179973152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13875.399 -13875.399 -14015.101 -14015.101 270.26311 270.26311 47901.45 47901.45 -1576.9425 -1576.9425 32000 -13876.845 -13876.845 -14018.319 -14018.319 273.69125 273.69125 47848.256 47848.256 -290.68539 -290.68539 Loop time of 31.5218 on 1 procs for 1000 steps with 4000 atoms Performance: 2.741 ns/day, 8.756 hours/ns, 31.724 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.999 | 30.999 | 30.999 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093315 | 0.093315 | 0.093315 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36778 | 0.36778 | 0.36778 | 0.0 | 1.17 Other | | 0.06118 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714990 ave 714990 max 714990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714990 Ave neighs/atom = 178.748 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.741189809203, Press = 2.02027149505147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13876.845 -13876.845 -14018.319 -14018.319 273.69125 273.69125 47848.256 47848.256 -290.68539 -290.68539 33000 -13873.478 -13873.478 -14014.942 -14014.942 273.67165 273.67165 47795.306 47795.306 1560.2617 1560.2617 Loop time of 29.8114 on 1 procs for 1000 steps with 4000 atoms Performance: 2.898 ns/day, 8.281 hours/ns, 33.544 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.35 | 29.35 | 29.35 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093056 | 0.093056 | 0.093056 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32725 | 0.32725 | 0.32725 | 0.0 | 1.10 Other | | 0.04122 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715412 ave 715412 max 715412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715412 Ave neighs/atom = 178.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.715419479452, Press = 0.406732578285149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13873.478 -13873.478 -14014.942 -14014.942 273.67165 273.67165 47795.306 47795.306 1560.2617 1560.2617 34000 -13876.235 -13876.235 -14014.208 -14014.208 266.91883 266.91883 47839.487 47839.487 248.71572 248.71572 Loop time of 29.0857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.971 ns/day, 8.079 hours/ns, 34.381 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.662 | 28.662 | 28.662 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053446 | 0.053446 | 0.053446 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30875 | 0.30875 | 0.30875 | 0.0 | 1.06 Other | | 0.06138 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716320 ave 716320 max 716320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716320 Ave neighs/atom = 179.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.744670422741, Press = -0.488667013528457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13876.235 -13876.235 -14014.208 -14014.208 266.91883 266.91883 47839.487 47839.487 248.71572 248.71572 35000 -13872.33 -13872.33 -14015.986 -14015.986 277.91234 277.91234 47867.521 47867.521 -633.70893 -633.70893 Loop time of 28.0542 on 1 procs for 1000 steps with 4000 atoms Performance: 3.080 ns/day, 7.793 hours/ns, 35.645 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.57 | 27.57 | 27.57 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1137 | 0.1137 | 0.1137 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32924 | 0.32924 | 0.32924 | 0.0 | 1.17 Other | | 0.04135 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715496 ave 715496 max 715496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715496 Ave neighs/atom = 178.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.741715037685, Press = 0.335837778964204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13872.33 -13872.33 -14015.986 -14015.986 277.91234 277.91234 47867.521 47867.521 -633.70893 -633.70893 36000 -13879.552 -13879.552 -14018.405 -14018.405 268.62 268.62 47835.731 47835.731 65.134796 65.134796 Loop time of 28.107 on 1 procs for 1000 steps with 4000 atoms Performance: 3.074 ns/day, 7.807 hours/ns, 35.578 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.662 | 27.662 | 27.662 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2705 | 0.2705 | 0.2705 | 0.0 | 0.96 Other | | 0.04117 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715570 ave 715570 max 715570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715570 Ave neighs/atom = 178.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.729474174098, Press = 0.461425527340265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13879.552 -13879.552 -14018.405 -14018.405 268.62 268.62 47835.731 47835.731 65.134796 65.134796 37000 -13873.773 -13873.773 -14011.996 -14011.996 267.40197 267.40197 47846.479 47846.479 403.65717 403.65717 Loop time of 28.7541 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.987 hours/ns, 34.778 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.31 | 28.31 | 28.31 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093604 | 0.093604 | 0.093604 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32901 | 0.32901 | 0.32901 | 0.0 | 1.14 Other | | 0.02156 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715224 ave 715224 max 715224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715224 Ave neighs/atom = 178.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.735609725378, Press = 0.556072769052849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13873.773 -13873.773 -14011.996 -14011.996 267.40197 267.40197 47846.479 47846.479 403.65717 403.65717 38000 -13878.29 -13878.29 -14019.34 -14019.34 272.87242 272.87242 47795.643 47795.643 1138.0956 1138.0956 Loop time of 27.4369 on 1 procs for 1000 steps with 4000 atoms Performance: 3.149 ns/day, 7.621 hours/ns, 36.447 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.034 | 27.034 | 27.034 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22763 | 0.22763 | 0.22763 | 0.0 | 0.83 Other | | 0.02135 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715728 ave 715728 max 715728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715728 Ave neighs/atom = 178.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.704572261291, Press = 0.69431362318676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13878.29 -13878.29 -14019.34 -14019.34 272.87242 272.87242 47795.643 47795.643 1138.0956 1138.0956 39000 -13872.877 -13872.877 -14016.715 -14016.715 278.26373 278.26373 47833.592 47833.592 352.66879 352.66879 Loop time of 26.2429 on 1 procs for 1000 steps with 4000 atoms Performance: 3.292 ns/day, 7.290 hours/ns, 38.106 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.79 | 25.79 | 25.79 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11328 | 0.11328 | 0.11328 | 0.0 | 0.43 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.29847 | 0.29847 | 0.29847 | 0.0 | 1.14 Other | | 0.04129 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715758 ave 715758 max 715758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715758 Ave neighs/atom = 178.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.712365078452, Press = -1.54846639156639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13872.877 -13872.877 -14016.715 -14016.715 278.26373 278.26373 47833.592 47833.592 352.66879 352.66879 40000 -13869.668 -13869.668 -14013.884 -14013.884 278.99736 278.99736 47916.967 47916.967 -1787.3272 -1787.3272 Loop time of 24.0608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.591 ns/day, 6.684 hours/ns, 41.561 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.695 | 23.695 | 23.695 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074404 | 0.074404 | 0.074404 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26937 | 0.26937 | 0.26937 | 0.0 | 1.12 Other | | 0.02157 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715468 ave 715468 max 715468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715468 Ave neighs/atom = 178.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.722727452576, Press = -0.461726038790613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13869.668 -13869.668 -14013.884 -14013.884 278.99736 278.99736 47916.967 47916.967 -1787.3272 -1787.3272 41000 -13876.188 -13876.188 -14019.726 -14019.726 277.68505 277.68505 47862.107 47862.107 -807.36128 -807.36128 Loop time of 25.1206 on 1 procs for 1000 steps with 4000 atoms Performance: 3.439 ns/day, 6.978 hours/ns, 39.808 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.796 | 24.796 | 24.796 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094827 | 0.094827 | 0.094827 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20811 | 0.20811 | 0.20811 | 0.0 | 0.83 Other | | 0.02144 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714688 ave 714688 max 714688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714688 Ave neighs/atom = 178.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.782651822136, Press = 0.880993590240561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13876.188 -13876.188 -14019.726 -14019.726 277.68505 277.68505 47862.107 47862.107 -807.36128 -807.36128 42000 -13873.148 -13873.148 -14016.347 -14016.347 277.02665 277.02665 47819.047 47819.047 845.33561 845.33561 Loop time of 32.0369 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.899 hours/ns, 31.214 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.467 | 31.467 | 31.467 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15548 | 0.15548 | 0.15548 | 0.0 | 0.49 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39345 | 0.39345 | 0.39345 | 0.0 | 1.23 Other | | 0.02141 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715216 ave 715216 max 715216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715216 Ave neighs/atom = 178.804 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.831277515776, Press = 0.414094475573611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13873.148 -13873.148 -14016.347 -14016.347 277.02665 277.02665 47819.047 47819.047 845.33561 845.33561 43000 -13877.024 -13877.024 -14013.861 -14013.861 264.71948 264.71948 47801.891 47801.891 1422.7612 1422.7612 Loop time of 31.8124 on 1 procs for 1000 steps with 4000 atoms Performance: 2.716 ns/day, 8.837 hours/ns, 31.434 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.328 | 31.328 | 31.328 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094757 | 0.094757 | 0.094757 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34846 | 0.34846 | 0.34846 | 0.0 | 1.10 Other | | 0.04119 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715652 ave 715652 max 715652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715652 Ave neighs/atom = 178.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.847599315366, Press = -0.527125658190063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13877.024 -13877.024 -14013.861 -14013.861 264.71948 264.71948 47801.891 47801.891 1422.7612 1422.7612 44000 -13870.061 -13870.061 -14012.22 -14012.22 275.01603 275.01603 47881.087 47881.087 -570.05736 -570.05736 Loop time of 32.119 on 1 procs for 1000 steps with 4000 atoms Performance: 2.690 ns/day, 8.922 hours/ns, 31.134 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.602 | 31.602 | 31.602 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07964 | 0.07964 | 0.07964 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33638 | 0.33638 | 0.33638 | 0.0 | 1.05 Other | | 0.1012 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716108 ave 716108 max 716108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716108 Ave neighs/atom = 179.027 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.888157454372, Press = -0.860003171554635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13870.061 -13870.061 -14012.22 -14012.22 275.01603 275.01603 47881.087 47881.087 -570.05736 -570.05736 45000 -13872.991 -13872.991 -14015.044 -14015.044 274.81181 274.81181 47895.7 47895.7 -1329.7872 -1329.7872 Loop time of 30.8314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.802 ns/day, 8.564 hours/ns, 32.435 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.249 | 30.249 | 30.249 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14336 | 0.14336 | 0.14336 | 0.0 | 0.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32729 | 0.32729 | 0.32729 | 0.0 | 1.06 Other | | 0.1114 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715264 ave 715264 max 715264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715264 Ave neighs/atom = 178.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.89799089592, Press = 0.251480261133357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13872.991 -13872.991 -14015.044 -14015.044 274.81181 274.81181 47895.7 47895.7 -1329.7872 -1329.7872 46000 -13873.38 -13873.38 -14015.056 -14015.056 274.08193 274.08193 47862.631 47862.631 -396.13143 -396.13143 Loop time of 28.4896 on 1 procs for 1000 steps with 4000 atoms Performance: 3.033 ns/day, 7.914 hours/ns, 35.101 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.037 | 28.037 | 28.037 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073187 | 0.073187 | 0.073187 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35831 | 0.35831 | 0.35831 | 0.0 | 1.26 Other | | 0.02133 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715020 ave 715020 max 715020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715020 Ave neighs/atom = 178.755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901042742584, Press = 1.68696255161485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13873.38 -13873.38 -14015.056 -14015.056 274.08193 274.08193 47862.631 47862.631 -396.13143 -396.13143 47000 -13879.221 -13879.221 -14020.014 -14020.014 272.3724 272.3724 47788.263 47788.263 1314.1562 1314.1562 Loop time of 28.6099 on 1 procs for 1000 steps with 4000 atoms Performance: 3.020 ns/day, 7.947 hours/ns, 34.953 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.128 | 28.128 | 28.128 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11319 | 0.11319 | 0.11319 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34722 | 0.34722 | 0.34722 | 0.0 | 1.21 Other | | 0.02123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715204 ave 715204 max 715204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715204 Ave neighs/atom = 178.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.87645509776, Press = 0.567790979052631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13879.221 -13879.221 -14020.014 -14020.014 272.3724 272.3724 47788.263 47788.263 1314.1562 1314.1562 48000 -13873.291 -13873.291 -14017.472 -14017.472 278.92704 278.92704 47846.078 47846.078 -85.702427 -85.702427 Loop time of 27.3896 on 1 procs for 1000 steps with 4000 atoms Performance: 3.154 ns/day, 7.608 hours/ns, 36.510 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.986 | 26.986 | 26.986 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093576 | 0.093576 | 0.093576 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28816 | 0.28816 | 0.28816 | 0.0 | 1.05 Other | | 0.02137 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715762 ave 715762 max 715762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715762 Ave neighs/atom = 178.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.867405380308, Press = -0.318066542749534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13873.291 -13873.291 -14017.472 -14017.472 278.92704 278.92704 47846.078 47846.078 -85.702427 -85.702427 49000 -13875.996 -13875.996 -14017.975 -14017.975 274.66772 274.66772 47877.03 47877.03 -1064.5403 -1064.5403 Loop time of 23.9624 on 1 procs for 1000 steps with 4000 atoms Performance: 3.606 ns/day, 6.656 hours/ns, 41.732 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.55 | 23.55 | 23.55 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093695 | 0.093695 | 0.093695 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29776 | 0.29776 | 0.29776 | 0.0 | 1.24 Other | | 0.02106 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715372 ave 715372 max 715372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715372 Ave neighs/atom = 178.843 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.844316937588, Press = -0.249994391983941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13875.996 -13875.996 -14017.975 -14017.975 274.66772 274.66772 47877.03 47877.03 -1064.5403 -1064.5403 50000 -13873.86 -13873.86 -14014.489 -14014.489 272.05591 272.05591 47868.469 47868.469 -473.68778 -473.68778 Loop time of 22.8535 on 1 procs for 1000 steps with 4000 atoms Performance: 3.781 ns/day, 6.348 hours/ns, 43.757 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.533 | 22.533 | 22.533 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072962 | 0.072962 | 0.072962 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22627 | 0.22627 | 0.22627 | 0.0 | 0.99 Other | | 0.021 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714688 ave 714688 max 714688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714688 Ave neighs/atom = 178.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.832541493748, Press = 0.933548003048139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13873.86 -13873.86 -14014.489 -14014.489 272.05591 272.05591 47868.469 47868.469 -473.68778 -473.68778 51000 -13873.745 -13873.745 -14016.98 -14016.98 277.09705 277.09705 47782.336 47782.336 1800.8825 1800.8825 Loop time of 24.2074 on 1 procs for 1000 steps with 4000 atoms Performance: 3.569 ns/day, 6.724 hours/ns, 41.310 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.764 | 23.764 | 23.764 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11329 | 0.11329 | 0.11329 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28938 | 0.28938 | 0.28938 | 0.0 | 1.20 Other | | 0.04106 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715254 ave 715254 max 715254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715254 Ave neighs/atom = 178.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.819811093678, Press = 1.12374906310081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13873.745 -13873.745 -14016.98 -14016.98 277.09705 277.09705 47782.336 47782.336 1800.8825 1800.8825 52000 -13876.878 -13876.878 -14016.43 -14016.43 269.97375 269.97375 47803.339 47803.339 1136.4777 1136.4777 Loop time of 22.2003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.892 ns/day, 6.167 hours/ns, 45.044 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.837 | 21.837 | 21.837 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073582 | 0.073582 | 0.073582 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26876 | 0.26876 | 0.26876 | 0.0 | 1.21 Other | | 0.02123 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716226 ave 716226 max 716226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716226 Ave neighs/atom = 179.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.828494327223, Press = -0.554263761590302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13876.878 -13876.878 -14016.43 -14016.43 269.97375 269.97375 47803.339 47803.339 1136.4777 1136.4777 53000 -13876.761 -13876.761 -14017.457 -14017.457 272.1866 272.1866 47865.092 47865.092 -698.78812 -698.78812 Loop time of 24.8062 on 1 procs for 1000 steps with 4000 atoms Performance: 3.483 ns/day, 6.891 hours/ns, 40.312 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.436 | 24.436 | 24.436 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053012 | 0.053012 | 0.053012 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26538 | 0.26538 | 0.26538 | 0.0 | 1.07 Other | | 0.0518 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715890 ave 715890 max 715890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715890 Ave neighs/atom = 178.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.796679811973, Press = -0.0636830039871049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13876.761 -13876.761 -14017.457 -14017.457 272.1866 272.1866 47865.092 47865.092 -698.78812 -698.78812 54000 -13870.463 -13870.463 -14014.211 -14014.211 278.0912 278.0912 47877.532 47877.532 -663.38569 -663.38569 Loop time of 19.8237 on 1 procs for 1000 steps with 4000 atoms Performance: 4.358 ns/day, 5.507 hours/ns, 50.445 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.561 | 19.561 | 19.561 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052942 | 0.052942 | 0.052942 | 0.0 | 0.27 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18828 | 0.18828 | 0.18828 | 0.0 | 0.95 Other | | 0.02134 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714982 ave 714982 max 714982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714982 Ave neighs/atom = 178.745 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.828832563088, Press = 0.495974303840296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13870.463 -13870.463 -14014.211 -14014.211 278.0912 278.0912 47877.532 47877.532 -663.38569 -663.38569 55000 -13872.822 -13872.822 -14015.577 -14015.577 276.16864 276.16864 47819.793 47819.793 864.85343 864.85343 Loop time of 21.0591 on 1 procs for 1000 steps with 4000 atoms Performance: 4.103 ns/day, 5.850 hours/ns, 47.485 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.689 | 20.689 | 20.689 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092932 | 0.092932 | 0.092932 | 0.0 | 0.44 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25586 | 0.25586 | 0.25586 | 0.0 | 1.21 Other | | 0.02112 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715428 ave 715428 max 715428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715428 Ave neighs/atom = 178.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.853259812486, Press = 0.174095745433442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13872.822 -13872.822 -14015.577 -14015.577 276.16864 276.16864 47819.793 47819.793 864.85343 864.85343 56000 -13876.337 -13876.337 -14016.219 -14016.219 270.61083 270.61083 47817.616 47817.616 828.54901 828.54901 Loop time of 23.0049 on 1 procs for 1000 steps with 4000 atoms Performance: 3.756 ns/day, 6.390 hours/ns, 43.469 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.672 | 22.672 | 22.672 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093286 | 0.093286 | 0.093286 | 0.0 | 0.41 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.21854 | 0.21854 | 0.21854 | 0.0 | 0.95 Other | | 0.02115 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715862 ave 715862 max 715862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715862 Ave neighs/atom = 178.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.856819191377, Press = -0.463404586700152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13876.337 -13876.337 -14016.219 -14016.219 270.61083 270.61083 47817.616 47817.616 828.54901 828.54901 57000 -13875.309 -13875.309 -14016.996 -14016.996 274.10341 274.10341 47917.695 47917.695 -2193.2401 -2193.2401 Loop time of 20.6822 on 1 procs for 1000 steps with 4000 atoms Performance: 4.178 ns/day, 5.745 hours/ns, 48.351 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.401 | 20.401 | 20.401 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073281 | 0.073281 | 0.073281 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.18662 | 0.18662 | 0.18662 | 0.0 | 0.90 Other | | 0.02113 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715676 ave 715676 max 715676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715676 Ave neighs/atom = 178.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.867644412182, Press = -0.417595729510802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13875.309 -13875.309 -14016.996 -14016.996 274.10341 274.10341 47917.695 47917.695 -2193.2401 -2193.2401 58000 -13870.066 -13870.066 -14013.054 -14013.054 276.62065 276.62065 47890.198 47890.198 -931.33748 -931.33748 Loop time of 19.9107 on 1 procs for 1000 steps with 4000 atoms Performance: 4.339 ns/day, 5.531 hours/ns, 50.224 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.59 | 19.59 | 19.59 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052944 | 0.052944 | 0.052944 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22695 | 0.22695 | 0.22695 | 0.0 | 1.14 Other | | 0.04122 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 714670 ave 714670 max 714670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 714670 Ave neighs/atom = 178.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.910017871406, Press = 0.908219346345757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13870.066 -13870.066 -14013.054 -14013.054 276.62065 276.62065 47890.198 47890.198 -931.33748 -931.33748 59000 -13873.569 -13873.569 -14016.197 -14016.197 275.92287 275.92287 47834.131 47834.131 341.78455 341.78455 Loop time of 18.5383 on 1 procs for 1000 steps with 4000 atoms Performance: 4.661 ns/day, 5.150 hours/ns, 53.942 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.237 | 18.237 | 18.237 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053343 | 0.053343 | 0.053343 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22605 | 0.22605 | 0.22605 | 0.0 | 1.22 Other | | 0.02149 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715330 ave 715330 max 715330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715330 Ave neighs/atom = 178.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.907487843148, Press = 0.447338923518679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13873.569 -13873.569 -14016.197 -14016.197 275.92287 275.92287 47834.131 47834.131 341.78455 341.78455 60000 -13876.925 -13876.925 -14015.313 -14015.313 267.72077 267.72077 47840.429 47840.429 172.5945 172.5945 Loop time of 17.4471 on 1 procs for 1000 steps with 4000 atoms Performance: 4.952 ns/day, 4.846 hours/ns, 57.316 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.098 | 17.098 | 17.098 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093232 | 0.093232 | 0.093232 | 0.0 | 0.53 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21534 | 0.21534 | 0.21534 | 0.0 | 1.23 Other | | 0.04084 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715612 ave 715612 max 715612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715612 Ave neighs/atom = 178.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.914595371986, Press = 0.0831297826470735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13876.925 -13876.925 -14015.313 -14015.313 267.72077 267.72077 47840.429 47840.429 172.5945 172.5945 61000 -13872.939 -13872.939 -14015.122 -14015.122 275.06229 275.06229 47864.256 47864.256 -383.93664 -383.93664 Loop time of 22.0677 on 1 procs for 1000 steps with 4000 atoms Performance: 3.915 ns/day, 6.130 hours/ns, 45.315 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.785 | 21.785 | 21.785 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073146 | 0.073146 | 0.073146 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18838 | 0.18838 | 0.18838 | 0.0 | 0.85 Other | | 0.0209 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715746 ave 715746 max 715746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715746 Ave neighs/atom = 178.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.915913181338, Press = 0.103055554628153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13872.939 -13872.939 -14015.122 -14015.122 275.06229 275.06229 47864.256 47864.256 -383.93664 -383.93664 62000 -13872.788 -13872.788 -14017.621 -14017.621 280.18942 280.18942 47857.732 47857.732 -418.93006 -418.93006 Loop time of 24.5276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.523 ns/day, 6.813 hours/ns, 40.770 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.047 | 24.047 | 24.047 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092755 | 0.092755 | 0.092755 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32643 | 0.32643 | 0.32643 | 0.0 | 1.33 Other | | 0.0611 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715008 ave 715008 max 715008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715008 Ave neighs/atom = 178.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.91471960772, Press = 0.224592144451524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13872.788 -13872.788 -14017.621 -14017.621 280.18942 280.18942 47857.732 47857.732 -418.93006 -418.93006 63000 -13876.355 -13876.355 -14017.644 -14017.644 273.33281 273.33281 47840.196 47840.196 -78.470143 -78.470143 Loop time of 20.4633 on 1 procs for 1000 steps with 4000 atoms Performance: 4.222 ns/day, 5.684 hours/ns, 48.868 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.163 | 20.163 | 20.163 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053058 | 0.053058 | 0.053058 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18645 | 0.18645 | 0.18645 | 0.0 | 0.91 Other | | 0.06105 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715376 ave 715376 max 715376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715376 Ave neighs/atom = 178.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939851877882, Press = 0.19559918492039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13876.355 -13876.355 -14017.644 -14017.644 273.33281 273.33281 47840.196 47840.196 -78.470143 -78.470143 64000 -13870.749 -13870.749 -14013.332 -14013.332 275.83589 275.83589 47837.318 47837.318 557.73981 557.73981 Loop time of 19.6679 on 1 procs for 1000 steps with 4000 atoms Performance: 4.393 ns/day, 5.463 hours/ns, 50.844 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.402 | 19.402 | 19.402 | 0.0 | 98.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053326 | 0.053326 | 0.053326 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19171 | 0.19171 | 0.19171 | 0.0 | 0.97 Other | | 0.02118 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 715468 ave 715468 max 715468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 715468 Ave neighs/atom = 178.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 47845.5566418748 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0