# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.615000084042549*${_u_distance} variable latticeconst_converted equal 3.615000084042549*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61500008404255 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000487089 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MishinMehlPapaconstantopoulos_2001_Cu__MO_346334655118_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 47241.6366698609 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6366698609/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6366698609/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6366698609/(1*1*${_u_distance}) variable V0_metal equal 47241.6366698609/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.6366698609*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.6366698609 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.50679 ghost atom cutoff = 7.50679 binsize = 3.75339, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.50679 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47241.637 47241.637 2958.5832 2958.5832 1000 -13888.33 -13888.33 -14021.762 -14021.762 258.1327 258.1327 47728.752 47728.752 2721.843 2721.843 Loop time of 32.3278 on 1 procs for 1000 steps with 4000 atoms Performance: 2.673 ns/day, 8.980 hours/ns, 30.933 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.636 | 31.636 | 31.636 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1745 | 0.1745 | 0.1745 | 0.0 | 0.54 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.45528 | 0.45528 | 0.45528 | 0.0 | 1.41 Other | | 0.06208 | | | 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13888.33 -13888.33 -14021.762 -14021.762 258.1327 258.1327 47728.752 47728.752 2721.843 2721.843 2000 -13899.543 -13899.543 -14028.154 -14028.154 248.80594 248.80594 47778.44 47778.44 385.80772 385.80772 Loop time of 35.1499 on 1 procs for 1000 steps with 4000 atoms Performance: 2.458 ns/day, 9.764 hours/ns, 28.450 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.507 | 34.507 | 34.507 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.33 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.42648 | 0.42648 | 0.42648 | 0.0 | 1.21 Other | | 0.1021 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564754 ave 564754 max 564754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564754 Ave neighs/atom = 141.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13899.543 -13899.543 -14028.154 -14028.154 248.80594 248.80594 47778.44 47778.44 385.80772 385.80772 3000 -13892.853 -13892.853 -14020.833 -14020.833 247.5859 247.5859 47770.676 47770.676 1424.4678 1424.4678 Loop time of 33.4201 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.283 hours/ns, 29.922 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.713 | 32.713 | 32.713 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25482 | 0.25482 | 0.25482 | 0.0 | 0.76 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.42014 | 0.42014 | 0.42014 | 0.0 | 1.26 Other | | 0.03204 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564122 ave 564122 max 564122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564122 Ave neighs/atom = 141.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13892.853 -13892.853 -14020.833 -14020.833 247.5859 247.5859 47770.676 47770.676 1424.4678 1424.4678 4000 -13899.427 -13899.427 -14027.879 -14027.879 248.49967 248.49967 47773.777 47773.777 602.68368 602.68368 Loop time of 35.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 2.437 ns/day, 9.850 hours/ns, 28.201 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.715 | 34.715 | 34.715 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19469 | 0.19469 | 0.19469 | 0.0 | 0.55 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.48737 | 0.48737 | 0.48737 | 0.0 | 1.37 Other | | 0.06229 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564868 ave 564868 max 564868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564868 Ave neighs/atom = 141.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13899.427 -13899.427 -14027.879 -14027.879 248.49967 248.49967 47773.777 47773.777 602.68368 602.68368 5000 -13893.042 -13893.042 -14023.586 -14023.586 252.54658 252.54658 47787.271 47787.271 718.19 718.19 Loop time of 34.649 on 1 procs for 1000 steps with 4000 atoms Performance: 2.494 ns/day, 9.625 hours/ns, 28.861 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.882 | 33.882 | 33.882 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19517 | 0.19517 | 0.19517 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4899 | 0.4899 | 0.4899 | 0.0 | 1.41 Other | | 0.08202 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563866 ave 563866 max 563866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563866 Ave neighs/atom = 140.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.882214693426, Press = -436.838359953057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13893.042 -13893.042 -14023.586 -14023.586 252.54658 252.54658 47787.271 47787.271 718.19 718.19 6000 -13897.844 -13897.844 -14029.21 -14029.21 254.13567 254.13567 47770.807 47770.807 612.05563 612.05563 Loop time of 33.1467 on 1 procs for 1000 steps with 4000 atoms Performance: 2.607 ns/day, 9.207 hours/ns, 30.169 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.606 | 32.606 | 32.606 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094597 | 0.094597 | 0.094597 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40397 | 0.40397 | 0.40397 | 0.0 | 1.22 Other | | 0.04176 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564460 ave 564460 max 564460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564460 Ave neighs/atom = 141.115 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.01031489678, Press = -40.279198497329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13897.844 -13897.844 -14029.21 -14029.21 254.13567 254.13567 47770.807 47770.807 612.05563 612.05563 7000 -13894.882 -13894.882 -14027.44 -14027.44 256.44109 256.44109 47757.874 47757.874 1267.1967 1267.1967 Loop time of 33.5561 on 1 procs for 1000 steps with 4000 atoms Performance: 2.575 ns/day, 9.321 hours/ns, 29.801 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.792 | 32.792 | 32.792 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.52667 | 0.52667 | 0.52667 | 0.0 | 1.57 Other | | 0.08294 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564222 ave 564222 max 564222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564222 Ave neighs/atom = 141.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.358887471835, Press = -29.7186723347786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13894.882 -13894.882 -14027.44 -14027.44 256.44109 256.44109 47757.874 47757.874 1267.1967 1267.1967 8000 -13895.834 -13895.834 -14028.562 -14028.562 256.77176 256.77176 47747.721 47747.721 1426.8507 1426.8507 Loop time of 34.9999 on 1 procs for 1000 steps with 4000 atoms Performance: 2.469 ns/day, 9.722 hours/ns, 28.572 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.346 | 34.346 | 34.346 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.49767 | 0.49767 | 0.49767 | 0.0 | 1.42 Other | | 0.02189 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564084 ave 564084 max 564084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564084 Ave neighs/atom = 141.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.975516580894, Press = -19.2823471074655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13895.834 -13895.834 -14028.562 -14028.562 256.77176 256.77176 47747.721 47747.721 1426.8507 1426.8507 9000 -13898.145 -13898.145 -14027.174 -14027.174 249.61454 249.61454 47779.728 47779.728 527.96505 527.96505 Loop time of 34.806 on 1 procs for 1000 steps with 4000 atoms Performance: 2.482 ns/day, 9.668 hours/ns, 28.731 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.902 | 33.902 | 33.902 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 0.34 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.65249 | 0.65249 | 0.65249 | 0.0 | 1.87 Other | | 0.1321 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564242 ave 564242 max 564242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564242 Ave neighs/atom = 141.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.729319749556, Press = -16.6388285172125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13898.145 -13898.145 -14027.174 -14027.174 249.61454 249.61454 47779.728 47779.728 527.96505 527.96505 10000 -13895.287 -13895.287 -14028.139 -14028.139 257.01067 257.01067 47783.021 47783.021 384.38073 384.38073 Loop time of 32.56 on 1 procs for 1000 steps with 4000 atoms Performance: 2.654 ns/day, 9.044 hours/ns, 30.713 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.809 | 31.809 | 31.809 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094631 | 0.094631 | 0.094631 | 0.0 | 0.29 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.57398 | 0.57398 | 0.57398 | 0.0 | 1.76 Other | | 0.08211 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564192 ave 564192 max 564192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564192 Ave neighs/atom = 141.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.516776182122, Press = -11.9623247417858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13895.287 -13895.287 -14028.139 -14028.139 257.01067 257.01067 47783.021 47783.021 384.38073 384.38073 11000 -13899.721 -13899.721 -14029.177 -14029.177 250.44232 250.44232 47777.341 47777.341 413.01248 413.01248 Loop time of 31.8785 on 1 procs for 1000 steps with 4000 atoms Performance: 2.710 ns/day, 8.855 hours/ns, 31.369 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.19 | 31.19 | 31.19 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19431 | 0.19431 | 0.19431 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45202 | 0.45202 | 0.45202 | 0.0 | 1.42 Other | | 0.04182 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564080 ave 564080 max 564080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564080 Ave neighs/atom = 141.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.482411727462, Press = -4.97459806500363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13899.721 -13899.721 -14029.177 -14029.177 250.44232 250.44232 47777.341 47777.341 413.01248 413.01248 12000 -13895.03 -13895.03 -14026.673 -14026.673 254.67175 254.67175 47796.633 47796.633 120.87101 120.87101 Loop time of 33.1043 on 1 procs for 1000 steps with 4000 atoms Performance: 2.610 ns/day, 9.196 hours/ns, 30.208 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.414 | 32.414 | 32.414 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09506 | 0.09506 | 0.09506 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5125 | 0.5125 | 0.5125 | 0.0 | 1.55 Other | | 0.08226 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563732 ave 563732 max 563732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563732 Ave neighs/atom = 140.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.471943423573, Press = -4.75027377346215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13895.03 -13895.03 -14026.673 -14026.673 254.67175 254.67175 47796.633 47796.633 120.87101 120.87101 13000 -13897.876 -13897.876 -14027.012 -14027.012 249.82133 249.82133 47783.871 47783.871 369.02078 369.02078 Loop time of 31.1706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.772 ns/day, 8.658 hours/ns, 32.082 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.573 | 30.573 | 30.573 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21616 | 0.21616 | 0.21616 | 0.0 | 0.69 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35932 | 0.35932 | 0.35932 | 0.0 | 1.15 Other | | 0.02207 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564094 ave 564094 max 564094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564094 Ave neighs/atom = 141.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.475029039671, Press = -2.32627596329963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13897.876 -13897.876 -14027.012 -14027.012 249.82133 249.82133 47783.871 47783.871 369.02078 369.02078 14000 -13891.747 -13891.747 -14024.472 -14024.472 256.76625 256.76625 47793.678 47793.678 462.93796 462.93796 Loop time of 32.1672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.935 hours/ns, 31.088 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.485 | 31.485 | 31.485 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17474 | 0.17474 | 0.17474 | 0.0 | 0.54 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.44573 | 0.44573 | 0.44573 | 0.0 | 1.39 Other | | 0.06221 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564232 ave 564232 max 564232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564232 Ave neighs/atom = 141.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.670376791541, Press = -0.0310861030777818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13891.747 -13891.747 -14024.472 -14024.472 256.76625 256.76625 47793.678 47793.678 462.93796 462.93796 15000 -13899.156 -13899.156 -14027.13 -14027.13 247.57565 247.57565 47757.911 47757.911 1145.8108 1145.8108 Loop time of 32.2122 on 1 procs for 1000 steps with 4000 atoms Performance: 2.682 ns/day, 8.948 hours/ns, 31.044 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.544 | 31.544 | 31.544 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074641 | 0.074641 | 0.074641 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51173 | 0.51173 | 0.51173 | 0.0 | 1.59 Other | | 0.0819 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564428 ave 564428 max 564428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564428 Ave neighs/atom = 141.107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.81464127997, Press = -0.61441450046144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13899.156 -13899.156 -14027.13 -14027.13 247.57565 247.57565 47757.911 47757.911 1145.8108 1145.8108 16000 -13891.608 -13891.608 -14025.86 -14025.86 259.71943 259.71943 47766.406 47766.406 1145.7417 1145.7417 Loop time of 31.3452 on 1 procs for 1000 steps with 4000 atoms Performance: 2.756 ns/day, 8.707 hours/ns, 31.903 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.768 | 30.768 | 30.768 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1744 | 0.1744 | 0.1744 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.34084 | 0.34084 | 0.34084 | 0.0 | 1.09 Other | | 0.06197 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564274 ave 564274 max 564274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564274 Ave neighs/atom = 141.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934500656144, Press = 0.0611955864133563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13891.608 -13891.608 -14025.86 -14025.86 259.71943 259.71943 47766.406 47766.406 1145.7417 1145.7417 17000 -13897.436 -13897.436 -14027.678 -14027.678 251.96237 251.96237 47734.508 47734.508 1834.6353 1834.6353 Loop time of 30.8545 on 1 procs for 1000 steps with 4000 atoms Performance: 2.800 ns/day, 8.571 hours/ns, 32.410 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.241 | 30.241 | 30.241 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054383 | 0.054383 | 0.054383 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.49774 | 0.49774 | 0.49774 | 0.0 | 1.61 Other | | 0.06175 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564230 ave 564230 max 564230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564230 Ave neighs/atom = 141.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.03794734331, Press = 0.359106305489617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13897.436 -13897.436 -14027.678 -14027.678 251.96237 251.96237 47734.508 47734.508 1834.6353 1834.6353 18000 -13894.527 -13894.527 -14026.383 -14026.383 255.08394 255.08394 47758.517 47758.517 1253.0368 1253.0368 Loop time of 32.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 2.657 ns/day, 9.031 hours/ns, 30.757 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.696 | 31.696 | 31.696 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17738 | 0.17738 | 0.17738 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4674 | 0.4674 | 0.4674 | 0.0 | 1.44 Other | | 0.1722 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564450 ave 564450 max 564450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564450 Ave neighs/atom = 141.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.115734552208, Press = -0.445039777508435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13894.527 -13894.527 -14026.383 -14026.383 255.08394 255.08394 47758.517 47758.517 1253.0368 1253.0368 19000 -13899.231 -13899.231 -14027.329 -14027.329 247.8144 247.8144 47769.058 47769.058 781.18846 781.18846 Loop time of 32.1623 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.934 hours/ns, 31.092 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.554 | 31.554 | 31.554 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15448 | 0.15448 | 0.15448 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.39215 | 0.39215 | 0.39215 | 0.0 | 1.22 Other | | 0.06197 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564528 ave 564528 max 564528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564528 Ave neighs/atom = 141.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.151851693421, Press = -0.744755895405935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13899.231 -13899.231 -14027.329 -14027.329 247.8144 247.8144 47769.058 47769.058 781.18846 781.18846 20000 -13896.286 -13896.286 -14029.539 -14029.539 257.78759 257.78759 47800.516 47800.516 -271.25861 -271.25861 Loop time of 31.1572 on 1 procs for 1000 steps with 4000 atoms Performance: 2.773 ns/day, 8.655 hours/ns, 32.095 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.388 | 30.388 | 30.388 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15456 | 0.15456 | 0.15456 | 0.0 | 0.50 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53247 | 0.53247 | 0.53247 | 0.0 | 1.71 Other | | 0.0819 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564514 ave 564514 max 564514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564514 Ave neighs/atom = 141.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.131254425124, Press = -1.35272782711845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13896.286 -13896.286 -14029.539 -14029.539 257.78759 257.78759 47800.516 47800.516 -271.25861 -271.25861 21000 -13890.543 -13890.543 -14024.143 -14024.143 258.45748 258.45748 47815.597 47815.597 -140.16201 -140.16201 Loop time of 31.6458 on 1 procs for 1000 steps with 4000 atoms Performance: 2.730 ns/day, 8.790 hours/ns, 31.600 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.006 | 31.006 | 31.006 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.49 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.38246 | 0.38246 | 0.38246 | 0.0 | 1.21 Other | | 0.1022 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564072 ave 564072 max 564072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564072 Ave neighs/atom = 141.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.109143397868, Press = -0.727781307714369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13890.543 -13890.543 -14024.143 -14024.143 258.45748 258.45748 47815.597 47815.597 -140.16201 -140.16201 22000 -13896.574 -13896.574 -14028.696 -14028.696 255.59914 255.59914 47814.902 47814.902 -610.01081 -610.01081 Loop time of 32.6726 on 1 procs for 1000 steps with 4000 atoms Performance: 2.644 ns/day, 9.076 hours/ns, 30.607 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.154 | 32.154 | 32.154 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11425 | 0.11425 | 0.11425 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34219 | 0.34219 | 0.34219 | 0.0 | 1.05 Other | | 0.06253 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564396 ave 564396 max 564396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564396 Ave neighs/atom = 141.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.206279625429, Press = -0.522941848386219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13896.574 -13896.574 -14028.696 -14028.696 255.59914 255.59914 47814.902 47814.902 -610.01081 -610.01081 23000 -13895.445 -13895.445 -14026.286 -14026.286 253.12119 253.12119 47821.098 47821.098 -538.95503 -538.95503 Loop time of 31.4124 on 1 procs for 1000 steps with 4000 atoms Performance: 2.751 ns/day, 8.726 hours/ns, 31.835 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.589 | 30.589 | 30.589 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26103 | 0.26103 | 0.26103 | 0.0 | 0.83 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4609 | 0.4609 | 0.4609 | 0.0 | 1.47 Other | | 0.1018 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563884 ave 563884 max 563884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563884 Ave neighs/atom = 140.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.204254535525, Press = 0.463679627201405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13895.445 -13895.445 -14026.286 -14026.286 253.12119 253.12119 47821.098 47821.098 -538.95503 -538.95503 24000 -13899.68 -13899.68 -14028.177 -14028.177 248.58606 248.58606 47811.14 47811.14 -563.70985 -563.70985 Loop time of 32.8417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.631 ns/day, 9.123 hours/ns, 30.449 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.124 | 32.124 | 32.124 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15409 | 0.15409 | 0.15409 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.50173 | 0.50173 | 0.50173 | 0.0 | 1.53 Other | | 0.0618 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563970 ave 563970 max 563970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563970 Ave neighs/atom = 140.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.141097819662, Press = 0.477797579477311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13899.68 -13899.68 -14028.177 -14028.177 248.58606 248.58606 47811.14 47811.14 -563.70985 -563.70985 25000 -13894.92 -13894.92 -14026.822 -14026.822 255.1733 255.1733 47813.375 47813.375 -379.04203 -379.04203 Loop time of 31.6535 on 1 procs for 1000 steps with 4000 atoms Performance: 2.730 ns/day, 8.793 hours/ns, 31.592 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.923 | 30.923 | 30.923 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43304 | 0.43304 | 0.43304 | 0.0 | 1.37 Other | | 0.162 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564132 ave 564132 max 564132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564132 Ave neighs/atom = 141.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.098386529482, Press = 0.260372404510273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13894.92 -13894.92 -14026.822 -14026.822 255.1733 255.1733 47813.375 47813.375 -379.04203 -379.04203 26000 -13900.951 -13900.951 -14028.649 -14028.649 247.03927 247.03927 47783.297 47783.297 251.85313 251.85313 Loop time of 32.6529 on 1 procs for 1000 steps with 4000 atoms Performance: 2.646 ns/day, 9.070 hours/ns, 30.625 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.951 | 31.951 | 31.951 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21595 | 0.21595 | 0.21595 | 0.0 | 0.66 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44329 | 0.44329 | 0.44329 | 0.0 | 1.36 Other | | 0.0422 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563956 ave 563956 max 563956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563956 Ave neighs/atom = 140.989 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.040140628241, Press = -0.293056130737934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13900.951 -13900.951 -14028.649 -14028.649 247.03927 247.03927 47783.297 47783.297 251.85313 251.85313 27000 -13893.939 -13893.939 -14026.301 -14026.301 256.06237 256.06237 47787.044 47787.044 476.00738 476.00738 Loop time of 30.9783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.605 hours/ns, 32.281 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.423 | 30.423 | 30.423 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16866 | 0.16866 | 0.16866 | 0.0 | 0.54 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.32391 | 0.32391 | 0.32391 | 0.0 | 1.05 Other | | 0.06275 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563818 ave 563818 max 563818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563818 Ave neighs/atom = 140.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.973986115304, Press = -0.421747332447441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13893.939 -13893.939 -14026.301 -14026.301 256.06237 256.06237 47787.044 47787.044 476.00738 476.00738 28000 -13899.485 -13899.485 -14027.5 -14027.5 247.65305 247.65305 47759.142 47759.142 1076.6316 1076.6316 Loop time of 30.326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.424 hours/ns, 32.975 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.75 | 29.75 | 29.75 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093868 | 0.093868 | 0.093868 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44087 | 0.44087 | 0.44087 | 0.0 | 1.45 Other | | 0.04165 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564014 ave 564014 max 564014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564014 Ave neighs/atom = 141.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.941246169078, Press = -0.475244495936083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13899.485 -13899.485 -14027.5 -14027.5 247.65305 247.65305 47759.142 47759.142 1076.6316 1076.6316 29000 -13895.082 -13895.082 -14026.532 -14026.532 254.29867 254.29867 47756.615 47756.615 1322.25 1322.25 Loop time of 31.5675 on 1 procs for 1000 steps with 4000 atoms Performance: 2.737 ns/day, 8.769 hours/ns, 31.678 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.939 | 30.939 | 30.939 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15451 | 0.15451 | 0.15451 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41192 | 0.41192 | 0.41192 | 0.0 | 1.30 Other | | 0.06183 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564496 ave 564496 max 564496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564496 Ave neighs/atom = 141.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.922383285118, Press = -1.01204601479089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13895.082 -13895.082 -14026.532 -14026.532 254.29867 254.29867 47756.615 47756.615 1322.25 1322.25 30000 -13900.559 -13900.559 -14028.219 -14028.219 246.96695 246.96695 47762.922 47762.922 878.6251 878.6251 Loop time of 29.9861 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.329 hours/ns, 33.349 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.334 | 29.334 | 29.334 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1841 | 0.1841 | 0.1841 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4059 | 0.4059 | 0.4059 | 0.0 | 1.35 Other | | 0.06192 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564448 ave 564448 max 564448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564448 Ave neighs/atom = 141.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.886048646956, Press = -0.851007609153873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13900.559 -13900.559 -14028.219 -14028.219 246.96695 246.96695 47762.922 47762.922 878.6251 878.6251 31000 -13895.95 -13895.95 -14028.442 -14028.442 256.31616 256.31616 47782.445 47782.445 410.92638 410.92638 Loop time of 28.7306 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.806 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.184 | 28.184 | 28.184 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093923 | 0.093923 | 0.093923 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43075 | 0.43075 | 0.43075 | 0.0 | 1.50 Other | | 0.02168 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564146 ave 564146 max 564146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564146 Ave neighs/atom = 141.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.882834012607, Press = -1.05372357977747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13895.95 -13895.95 -14028.442 -14028.442 256.31616 256.31616 47782.445 47782.445 410.92638 410.92638 32000 -13897.342 -13897.342 -14028.299 -14028.299 253.34475 253.34475 47796.991 47796.991 -56.75876 -56.75876 Loop time of 28.2719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.056 ns/day, 7.853 hours/ns, 35.371 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.531 | 27.531 | 27.531 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49219 | 0.49219 | 0.49219 | 0.0 | 1.74 Other | | 0.1431 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563830 ave 563830 max 563830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563830 Ave neighs/atom = 140.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.895651124483, Press = -1.24285565292381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13897.342 -13897.342 -14028.299 -14028.299 253.34475 253.34475 47796.991 47796.991 -56.75876 -56.75876 33000 -13891.395 -13891.395 -14022.243 -14022.243 253.13532 253.13532 47800.949 47800.949 490.13997 490.13997 Loop time of 28.9055 on 1 procs for 1000 steps with 4000 atoms Performance: 2.989 ns/day, 8.029 hours/ns, 34.595 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.279 | 28.279 | 28.279 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17558 | 0.17558 | 0.17558 | 0.0 | 0.61 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40836 | 0.40836 | 0.40836 | 0.0 | 1.41 Other | | 0.04214 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564032 ave 564032 max 564032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564032 Ave neighs/atom = 141.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.948019773655, Press = -1.16310798740911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13891.395 -13891.395 -14022.243 -14022.243 253.13532 253.13532 47800.949 47800.949 490.13997 490.13997 34000 -13896.489 -13896.489 -14028.182 -14028.182 254.76925 254.76925 47796.138 47796.138 -15.608443 -15.608443 Loop time of 27.7795 on 1 procs for 1000 steps with 4000 atoms Performance: 3.110 ns/day, 7.717 hours/ns, 35.998 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.204 | 27.204 | 27.204 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073928 | 0.073928 | 0.073928 | 0.0 | 0.27 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.39935 | 0.39935 | 0.39935 | 0.0 | 1.44 Other | | 0.1019 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564174 ave 564174 max 564174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564174 Ave neighs/atom = 141.043 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.975413632058, Press = -1.3345150771466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13896.489 -13896.489 -14028.182 -14028.182 254.76925 254.76925 47796.138 47796.138 -15.608443 -15.608443 35000 -13894.682 -13894.682 -14026.381 -14026.381 254.77922 254.77922 47811.101 47811.101 -277.02266 -277.02266 Loop time of 27.9113 on 1 procs for 1000 steps with 4000 atoms Performance: 3.096 ns/day, 7.753 hours/ns, 35.828 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.392 | 27.392 | 27.392 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11484 | 0.11484 | 0.11484 | 0.0 | 0.41 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.383 | 0.383 | 0.383 | 0.0 | 1.37 Other | | 0.02175 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564138 ave 564138 max 564138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564138 Ave neighs/atom = 141.035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.957965614227, Press = -1.95070893413773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13894.682 -13894.682 -14026.381 -14026.381 254.77922 254.77922 47811.101 47811.101 -277.02266 -277.02266 36000 -13893.383 -13893.383 -14025.868 -14025.868 256.30108 256.30108 47835.555 47835.555 -928.12414 -928.12414 Loop time of 28.6593 on 1 procs for 1000 steps with 4000 atoms Performance: 3.015 ns/day, 7.961 hours/ns, 34.893 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.183 | 28.183 | 28.183 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10423 | 0.10423 | 0.10423 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3307 | 0.3307 | 0.3307 | 0.0 | 1.15 Other | | 0.04181 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563914 ave 563914 max 563914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563914 Ave neighs/atom = 140.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932897632067, Press = -3.03760157349723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13893.383 -13893.383 -14025.868 -14025.868 256.30108 256.30108 47835.555 47835.555 -928.12414 -928.12414 37000 -13898.336 -13898.336 -14026.324 -14026.324 247.60015 247.60015 47811.611 47811.611 -409.43828 -409.43828 Loop time of 28.0733 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.798 hours/ns, 35.621 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.399 | 27.399 | 27.399 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095264 | 0.095264 | 0.095264 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51746 | 0.51746 | 0.51746 | 0.0 | 1.84 Other | | 0.0616 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564040 ave 564040 max 564040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564040 Ave neighs/atom = 141.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.932443137048, Press = -2.35793245850482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13898.336 -13898.336 -14026.324 -14026.324 247.60015 247.60015 47811.611 47811.611 -409.43828 -409.43828 38000 -13895.253 -13895.253 -14025.766 -14025.766 252.48539 252.48539 47807.175 47807.175 -113.48795 -113.48795 Loop time of 27.5939 on 1 procs for 1000 steps with 4000 atoms Performance: 3.131 ns/day, 7.665 hours/ns, 36.240 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.026 | 27.026 | 27.026 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073701 | 0.073701 | 0.073701 | 0.0 | 0.27 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.40162 | 0.40162 | 0.40162 | 0.0 | 1.46 Other | | 0.09201 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564334 ave 564334 max 564334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564334 Ave neighs/atom = 141.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921396582186, Press = -1.78403187360525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13895.253 -13895.253 -14025.766 -14025.766 252.48539 252.48539 47807.175 47807.175 -113.48795 -113.48795 39000 -13899.479 -13899.479 -14027.39 -14027.39 247.45247 247.45247 47794.999 47794.999 -18.378196 -18.378196 Loop time of 26.4988 on 1 procs for 1000 steps with 4000 atoms Performance: 3.261 ns/day, 7.361 hours/ns, 37.738 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.953 | 25.953 | 25.953 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093816 | 0.093816 | 0.093816 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39025 | 0.39025 | 0.39025 | 0.0 | 1.47 Other | | 0.06189 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564124 ave 564124 max 564124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564124 Ave neighs/atom = 141.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.900023555274, Press = -1.04371117374424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13899.479 -13899.479 -14027.39 -14027.39 247.45247 247.45247 47794.999 47794.999 -18.378196 -18.378196 40000 -13893.914 -13893.914 -14026.031 -14026.031 255.58876 255.58876 47815.539 47815.539 -309.42141 -309.42141 Loop time of 25.4306 on 1 procs for 1000 steps with 4000 atoms Performance: 3.397 ns/day, 7.064 hours/ns, 39.323 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.964 | 24.964 | 24.964 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093842 | 0.093842 | 0.093842 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33071 | 0.33071 | 0.33071 | 0.0 | 1.30 Other | | 0.04183 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564132 ave 564132 max 564132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564132 Ave neighs/atom = 141.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90486455554, Press = -1.31994541655419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13893.914 -13893.914 -14026.031 -14026.031 255.58876 255.58876 47815.539 47815.539 -309.42141 -309.42141 41000 -13898.723 -13898.723 -14028.019 -14028.019 250.1332 250.1332 47813.447 47813.447 -550.45375 -550.45375 Loop time of 24.6823 on 1 procs for 1000 steps with 4000 atoms Performance: 3.500 ns/day, 6.856 hours/ns, 40.515 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.096 | 24.096 | 24.096 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10389 | 0.10389 | 0.10389 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46084 | 0.46084 | 0.46084 | 0.0 | 1.87 Other | | 0.02169 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564198 ave 564198 max 564198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564198 Ave neighs/atom = 141.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.911260727005, Press = -1.56436467661023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13898.723 -13898.723 -14028.019 -14028.019 250.1332 250.1332 47813.447 47813.447 -550.45375 -550.45375 42000 -13897.249 -13897.249 -14027.2 -14027.2 251.39818 251.39818 47843.175 47843.175 -1321.3268 -1321.3268 Loop time of 25.8994 on 1 procs for 1000 steps with 4000 atoms Performance: 3.336 ns/day, 7.194 hours/ns, 38.611 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.311 | 25.311 | 25.311 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17544 | 0.17544 | 0.17544 | 0.0 | 0.68 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.37135 | 0.37135 | 0.37135 | 0.0 | 1.43 Other | | 0.04183 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564108 ave 564108 max 564108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564108 Ave neighs/atom = 141.027 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.860618040272, Press = -1.77488503015893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13897.249 -13897.249 -14027.2 -14027.2 251.39818 251.39818 47843.175 47843.175 -1321.3268 -1321.3268 43000 -13896.219 -13896.219 -14026.734 -14026.734 252.48965 252.48965 47849.574 47849.574 -1406.8238 -1406.8238 Loop time of 28.1233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.072 ns/day, 7.812 hours/ns, 35.558 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.346 | 27.346 | 27.346 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16451 | 0.16451 | 0.16451 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.53128 | 0.53128 | 0.53128 | 0.0 | 1.89 Other | | 0.08193 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563568 ave 563568 max 563568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563568 Ave neighs/atom = 140.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.874579779288, Press = -1.91074927655675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13896.219 -13896.219 -14026.734 -14026.734 252.48965 252.48965 47849.574 47849.574 -1406.8238 -1406.8238 44000 -13900.298 -13900.298 -14027.989 -14027.989 247.02709 247.02709 47826.306 47826.306 -930.19852 -930.19852 Loop time of 29.1337 on 1 procs for 1000 steps with 4000 atoms Performance: 2.966 ns/day, 8.093 hours/ns, 34.324 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.656 | 28.656 | 28.656 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16453 | 0.16453 | 0.16453 | 0.0 | 0.56 Output | 7.9155e-05 | 7.9155e-05 | 7.9155e-05 | 0.0 | 0.00 Modify | 0.27183 | 0.27183 | 0.27183 | 0.0 | 0.93 Other | | 0.04174 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563776 ave 563776 max 563776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563776 Ave neighs/atom = 140.944 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.834264798872, Press = -1.93367882416944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13900.298 -13900.298 -14027.989 -14027.989 247.02709 247.02709 47826.306 47826.306 -930.19852 -930.19852 45000 -13893.744 -13893.744 -14024.771 -14024.771 253.48113 253.48113 47826.523 47826.523 -587.2116 -587.2116 Loop time of 26.3396 on 1 procs for 1000 steps with 4000 atoms Performance: 3.280 ns/day, 7.317 hours/ns, 37.966 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.813 | 25.813 | 25.813 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12023 | 0.12023 | 0.12023 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34259 | 0.34259 | 0.34259 | 0.0 | 1.30 Other | | 0.06331 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564038 ave 564038 max 564038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564038 Ave neighs/atom = 141.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.82166325349, Press = -1.45410040240231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13893.744 -13893.744 -14024.771 -14024.771 253.48113 253.48113 47826.523 47826.523 -587.2116 -587.2116 46000 -13896.718 -13896.718 -14027.474 -14027.474 252.95679 252.95679 47815.929 47815.929 -500.91554 -500.91554 Loop time of 25.2577 on 1 procs for 1000 steps with 4000 atoms Performance: 3.421 ns/day, 7.016 hours/ns, 39.592 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.711 | 24.711 | 24.711 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14174 | 0.14174 | 0.14174 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34255 | 0.34255 | 0.34255 | 0.0 | 1.36 Other | | 0.06212 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564106 ave 564106 max 564106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564106 Ave neighs/atom = 141.026 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.828706530111, Press = -1.54702689419055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13896.718 -13896.718 -14027.474 -14027.474 252.95679 252.95679 47815.929 47815.929 -500.91554 -500.91554 47000 -13894.256 -13894.256 -14027.347 -14027.347 257.47421 257.47421 47817.519 47817.519 -521.29457 -521.29457 Loop time of 27.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 3.094 ns/day, 7.756 hours/ns, 35.815 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.369 | 27.369 | 27.369 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15518 | 0.15518 | 0.15518 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35491 | 0.35491 | 0.35491 | 0.0 | 1.27 Other | | 0.04207 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563754 ave 563754 max 563754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563754 Ave neighs/atom = 140.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.830595706947, Press = -1.44522698057598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13894.256 -13894.256 -14027.347 -14027.347 257.47421 257.47421 47817.519 47817.519 -521.29457 -521.29457 48000 -13897.976 -13897.976 -14029.501 -14029.501 254.44287 254.44287 47827.536 47827.536 -1088.7025 -1088.7025 Loop time of 26.4735 on 1 procs for 1000 steps with 4000 atoms Performance: 3.264 ns/day, 7.354 hours/ns, 37.774 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.077 | 26.077 | 26.077 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073872 | 0.073872 | 0.073872 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28069 | 0.28069 | 0.28069 | 0.0 | 1.06 Other | | 0.04166 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563848 ave 563848 max 563848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563848 Ave neighs/atom = 140.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.799782605938, Press = -1.81630411168237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13897.976 -13897.976 -14029.501 -14029.501 254.44287 254.44287 47827.536 47827.536 -1088.7025 -1088.7025 49000 -13895.658 -13895.658 -14024.753 -14024.753 249.7435 249.7435 47821.924 47821.924 -455.9145 -455.9145 Loop time of 26.3462 on 1 procs for 1000 steps with 4000 atoms Performance: 3.279 ns/day, 7.318 hours/ns, 37.956 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.796 | 25.796 | 25.796 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1268 | 0.1268 | 0.1268 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3817 | 0.3817 | 0.3817 | 0.0 | 1.45 Other | | 0.04203 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563890 ave 563890 max 563890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563890 Ave neighs/atom = 140.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.801360224177, Press = -2.00343564235809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13895.658 -13895.658 -14024.753 -14024.753 249.7435 249.7435 47821.924 47821.924 -455.9145 -455.9145 50000 -13895.672 -13895.672 -14027.323 -14027.323 254.68866 254.68866 47824.13 47824.13 -758.65852 -758.65852 Loop time of 26.148 on 1 procs for 1000 steps with 4000 atoms Performance: 3.304 ns/day, 7.263 hours/ns, 38.244 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.557 | 25.557 | 25.557 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14653 | 0.14653 | 0.14653 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.41252 | 0.41252 | 0.41252 | 0.0 | 1.58 Other | | 0.03225 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564032 ave 564032 max 564032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564032 Ave neighs/atom = 141.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.799260971514, Press = -1.41043034859407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13895.672 -13895.672 -14027.323 -14027.323 254.68866 254.68866 47824.13 47824.13 -758.65852 -758.65852 51000 -13897.633 -13897.633 -14027.952 -14027.952 252.11081 252.11081 47808.874 47808.874 -395.13762 -395.13762 Loop time of 25.1853 on 1 procs for 1000 steps with 4000 atoms Performance: 3.431 ns/day, 6.996 hours/ns, 39.706 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.624 | 24.624 | 24.624 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093769 | 0.093769 | 0.093769 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40583 | 0.40583 | 0.40583 | 0.0 | 1.61 Other | | 0.06188 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563882 ave 563882 max 563882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563882 Ave neighs/atom = 140.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.810129063617, Press = -1.03924603922219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13897.633 -13897.633 -14027.952 -14027.952 252.11081 252.11081 47808.874 47808.874 -395.13762 -395.13762 52000 -13893.731 -13893.731 -14024.504 -14024.504 252.98987 252.98987 47815.485 47815.485 -221.78585 -221.78585 Loop time of 29.6066 on 1 procs for 1000 steps with 4000 atoms Performance: 2.918 ns/day, 8.224 hours/ns, 33.776 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.797 | 28.797 | 28.797 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23489 | 0.23489 | 0.23489 | 0.0 | 0.79 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.53287 | 0.53287 | 0.53287 | 0.0 | 1.80 Other | | 0.04217 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563860 ave 563860 max 563860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563860 Ave neighs/atom = 140.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.842131040726, Press = -0.968916797989953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13893.731 -13893.731 -14024.504 -14024.504 252.98987 252.98987 47815.485 47815.485 -221.78585 -221.78585 53000 -13896.585 -13896.585 -14028.061 -14028.061 254.35027 254.35027 47817.11 47817.11 -592.45388 -592.45388 Loop time of 28.5048 on 1 procs for 1000 steps with 4000 atoms Performance: 3.031 ns/day, 7.918 hours/ns, 35.082 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.867 | 27.867 | 27.867 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13452 | 0.13452 | 0.13452 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.48177 | 0.48177 | 0.48177 | 0.0 | 1.69 Other | | 0.02186 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564238 ave 564238 max 564238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564238 Ave neighs/atom = 141.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.848670105779, Press = -0.737816844116038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13896.585 -13896.585 -14028.061 -14028.061 254.35027 254.35027 47817.11 47817.11 -592.45388 -592.45388 54000 -13891.849 -13891.849 -14023.545 -14023.545 254.77532 254.77532 47850.797 47850.797 -1107.1803 -1107.1803 Loop time of 28.2043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.063 ns/day, 7.835 hours/ns, 35.456 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.653 | 27.653 | 27.653 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11455 | 0.11455 | 0.11455 | 0.0 | 0.41 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.39412 | 0.39412 | 0.39412 | 0.0 | 1.40 Other | | 0.04247 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563982 ave 563982 max 563982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563982 Ave neighs/atom = 140.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.894559442689, Press = -0.528430268105039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13891.849 -13891.849 -14023.545 -14023.545 254.77532 254.77532 47850.797 47850.797 -1107.1803 -1107.1803 55000 -13895.858 -13895.858 -14025.435 -14025.435 250.67569 250.67569 47832.019 47832.019 -837.11912 -837.11912 Loop time of 27.251 on 1 procs for 1000 steps with 4000 atoms Performance: 3.171 ns/day, 7.570 hours/ns, 36.696 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.784 | 26.784 | 26.784 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093951 | 0.093951 | 0.093951 | 0.0 | 0.34 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33083 | 0.33083 | 0.33083 | 0.0 | 1.21 Other | | 0.04198 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563934 ave 563934 max 563934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563934 Ave neighs/atom = 140.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881905437211, Press = -0.45865109464138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13895.858 -13895.858 -14025.435 -14025.435 250.67569 250.67569 47832.019 47832.019 -837.11912 -837.11912 56000 -13896.651 -13896.651 -14028.343 -14028.343 254.76783 254.76783 47844.187 47844.187 -1348.2338 -1348.2338 Loop time of 27.0722 on 1 procs for 1000 steps with 4000 atoms Performance: 3.191 ns/day, 7.520 hours/ns, 36.938 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.587 | 26.587 | 26.587 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16428 | 0.16428 | 0.16428 | 0.0 | 0.61 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29947 | 0.29947 | 0.29947 | 0.0 | 1.11 Other | | 0.02181 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564010 ave 564010 max 564010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564010 Ave neighs/atom = 141.002 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.867241735389, Press = -1.03784038658091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13896.651 -13896.651 -14028.343 -14028.343 254.76783 254.76783 47844.187 47844.187 -1348.2338 -1348.2338 57000 -13895.321 -13895.321 -14026.02 -14026.02 252.84652 252.84652 47847.387 47847.387 -1269.6162 -1269.6162 Loop time of 27.0409 on 1 procs for 1000 steps with 4000 atoms Performance: 3.195 ns/day, 7.511 hours/ns, 36.981 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.474 | 26.474 | 26.474 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16453 | 0.16453 | 0.16453 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37025 | 0.37025 | 0.37025 | 0.0 | 1.37 Other | | 0.03167 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563696 ave 563696 max 563696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563696 Ave neighs/atom = 140.924 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.844775397813, Press = -1.1518773197836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13895.321 -13895.321 -14026.02 -14026.02 252.84652 252.84652 47847.387 47847.387 -1269.6162 -1269.6162 58000 -13898.719 -13898.719 -14027.839 -14027.839 249.79169 249.79169 47837.529 47837.529 -1225.1428 -1225.1428 Loop time of 26.5318 on 1 procs for 1000 steps with 4000 atoms Performance: 3.256 ns/day, 7.370 hours/ns, 37.691 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.876 | 25.876 | 25.876 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13462 | 0.13462 | 0.13462 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42959 | 0.42959 | 0.42959 | 0.0 | 1.62 Other | | 0.09201 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563822 ave 563822 max 563822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563822 Ave neighs/atom = 140.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.83720467188, Press = -1.5554399881762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13898.719 -13898.719 -14027.839 -14027.839 249.79169 249.79169 47837.529 47837.529 -1225.1428 -1225.1428 59000 -13895.842 -13895.842 -14025.358 -14025.358 250.5573 250.5573 47887.713 47887.713 -2415.9539 -2415.9539 Loop time of 25.358 on 1 procs for 1000 steps with 4000 atoms Performance: 3.407 ns/day, 7.044 hours/ns, 39.435 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.818 | 24.818 | 24.818 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095 | 0.095 | 0.095 | 0.0 | 0.37 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39216 | 0.39216 | 0.39216 | 0.0 | 1.55 Other | | 0.05305 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563670 ave 563670 max 563670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563670 Ave neighs/atom = 140.917 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.840610868972, Press = -2.06016387638217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13895.842 -13895.842 -14025.358 -14025.358 250.5573 250.5573 47887.713 47887.713 -2415.9539 -2415.9539 60000 -13896.572 -13896.572 -14028.087 -14028.087 254.42365 254.42365 47832.708 47832.708 -1076.9414 -1076.9414 Loop time of 26.233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.287 hours/ns, 38.120 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.69 | 25.69 | 25.69 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094325 | 0.094325 | 0.094325 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.36703 | 0.36703 | 0.36703 | 0.0 | 1.40 Other | | 0.08209 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563520 ave 563520 max 563520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563520 Ave neighs/atom = 140.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.823953828336, Press = -1.11142652940581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13896.572 -13896.572 -14028.087 -14028.087 254.42365 254.42365 47832.708 47832.708 -1076.9414 -1076.9414 61000 -13896.097 -13896.097 -14025.484 -14025.484 250.3082 250.3082 47816.313 47816.313 -347.05425 -347.05425 Loop time of 24.5959 on 1 procs for 1000 steps with 4000 atoms Performance: 3.513 ns/day, 6.832 hours/ns, 40.657 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.184 | 24.184 | 24.184 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25587 | 0.25587 | 0.25587 | 0.0 | 1.04 Other | | 0.04189 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563880 ave 563880 max 563880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563880 Ave neighs/atom = 140.97 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.829615317642, Press = -0.856500459537657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13896.097 -13896.097 -14025.484 -14025.484 250.3082 250.3082 47816.313 47816.313 -347.05425 -347.05425 62000 -13895.753 -13895.753 -14025.471 -14025.471 250.94792 250.94792 47823.486 47823.486 -628.91128 -628.91128 Loop time of 24.2774 on 1 procs for 1000 steps with 4000 atoms Performance: 3.559 ns/day, 6.744 hours/ns, 41.190 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.75 | 23.75 | 23.75 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15454 | 0.15454 | 0.15454 | 0.0 | 0.64 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3514 | 0.3514 | 0.3514 | 0.0 | 1.45 Other | | 0.02192 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564040 ave 564040 max 564040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564040 Ave neighs/atom = 141.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837344475875, Press = -1.18378957037793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13895.753 -13895.753 -14025.471 -14025.471 250.94792 250.94792 47823.486 47823.486 -628.91128 -628.91128 63000 -13897.736 -13897.736 -14027.532 -14027.532 251.09851 251.09851 47832.09 47832.09 -1051.8675 -1051.8675 Loop time of 23.8873 on 1 procs for 1000 steps with 4000 atoms Performance: 3.617 ns/day, 6.635 hours/ns, 41.863 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.38 | 23.38 | 23.38 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13474 | 0.13474 | 0.13474 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33073 | 0.33073 | 0.33073 | 0.0 | 1.38 Other | | 0.04186 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564396 ave 564396 max 564396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564396 Ave neighs/atom = 141.099 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.851737299104, Press = -1.29613395117511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13897.736 -13897.736 -14027.532 -14027.532 251.09851 251.09851 47832.09 47832.09 -1051.8675 -1051.8675 64000 -13893.09 -13893.09 -14023.156 -14023.156 251.62219 251.62219 47833.261 47833.261 -612.42844 -612.42844 Loop time of 26.3691 on 1 procs for 1000 steps with 4000 atoms Performance: 3.277 ns/day, 7.325 hours/ns, 37.923 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.92 | 25.92 | 25.92 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11448 | 0.11448 | 0.11448 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29254 | 0.29254 | 0.29254 | 0.0 | 1.11 Other | | 0.04211 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563748 ave 563748 max 563748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563748 Ave neighs/atom = 140.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.886760483625, Press = -1.44081004422631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13893.09 -13893.09 -14023.156 -14023.156 251.62219 251.62219 47833.261 47833.261 -612.42844 -612.42844 65000 -13894.628 -13894.628 -14027.144 -14027.144 256.36051 256.36051 47840.408 47840.408 -1171.4086 -1171.4086 Loop time of 24.7424 on 1 procs for 1000 steps with 4000 atoms Performance: 3.492 ns/day, 6.873 hours/ns, 40.416 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.214 | 24.214 | 24.214 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13455 | 0.13455 | 0.13455 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35226 | 0.35226 | 0.35226 | 0.0 | 1.42 Other | | 0.04201 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564196 ave 564196 max 564196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564196 Ave neighs/atom = 141.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.897801561225, Press = -0.91022704263749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13894.628 -13894.628 -14027.144 -14027.144 256.36051 256.36051 47840.408 47840.408 -1171.4086 -1171.4086 66000 -13898.736 -13898.736 -14029.196 -14029.196 252.38374 252.38374 47808.572 47808.572 -512.10469 -512.10469 Loop time of 25.6922 on 1 procs for 1000 steps with 4000 atoms Performance: 3.363 ns/day, 7.137 hours/ns, 38.922 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.081 | 25.081 | 25.081 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 0.52 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4139 | 0.4139 | 0.4139 | 0.0 | 1.61 Other | | 0.06306 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563920 ave 563920 max 563920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563920 Ave neighs/atom = 140.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.90013867482, Press = -0.968316474929846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13898.736 -13898.736 -14029.196 -14029.196 252.38374 252.38374 47808.572 47808.572 -512.10469 -512.10469 67000 -13895.155 -13895.155 -14026.923 -14026.923 254.91291 254.91291 47801.602 47801.602 -59.983453 -59.983453 Loop time of 24.767 on 1 procs for 1000 steps with 4000 atoms Performance: 3.489 ns/day, 6.880 hours/ns, 40.376 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.32 | 24.32 | 24.32 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094499 | 0.094499 | 0.094499 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31028 | 0.31028 | 0.31028 | 0.0 | 1.25 Other | | 0.04187 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563934 ave 563934 max 563934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563934 Ave neighs/atom = 140.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.882321994203, Press = -0.99043201059042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13895.155 -13895.155 -14026.923 -14026.923 254.91291 254.91291 47801.602 47801.602 -59.983453 -59.983453 68000 -13897.16 -13897.16 -14027 -14027 251.18425 251.18425 47793.019 47793.019 147.57591 147.57591 Loop time of 24.6084 on 1 procs for 1000 steps with 4000 atoms Performance: 3.511 ns/day, 6.836 hours/ns, 40.637 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.839 | 23.839 | 23.839 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074534 | 0.074534 | 0.074534 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.5723 | 0.5723 | 0.5723 | 0.0 | 2.33 Other | | 0.1222 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564232 ave 564232 max 564232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564232 Ave neighs/atom = 141.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.892999101903, Press = -1.18668702370208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13897.16 -13897.16 -14027 -14027 251.18425 251.18425 47793.019 47793.019 147.57591 147.57591 69000 -13892.61 -13892.61 -14023.933 -14023.933 254.05244 254.05244 47812.406 47812.406 -75.868397 -75.868397 Loop time of 24.447 on 1 procs for 1000 steps with 4000 atoms Performance: 3.534 ns/day, 6.791 hours/ns, 40.905 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.91 | 23.91 | 23.91 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084618 | 0.084618 | 0.084618 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43031 | 0.43031 | 0.43031 | 0.0 | 1.76 Other | | 0.0219 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564150 ave 564150 max 564150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564150 Ave neighs/atom = 141.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.921222580577, Press = -1.03715621022825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13892.61 -13892.61 -14023.933 -14023.933 254.05244 254.05244 47812.406 47812.406 -75.868397 -75.868397 70000 -13898.123 -13898.123 -14024.896 -14024.896 245.25149 245.25149 47795.487 47795.487 231.45723 231.45723 Loop time of 25.4723 on 1 procs for 1000 steps with 4000 atoms Performance: 3.392 ns/day, 7.076 hours/ns, 39.258 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.907 | 24.907 | 24.907 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18519 | 0.18519 | 0.18519 | 0.0 | 0.73 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.35805 | 0.35805 | 0.35805 | 0.0 | 1.41 Other | | 0.02217 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564226 ave 564226 max 564226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564226 Ave neighs/atom = 141.056 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.936378366227, Press = -0.74827169618505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13898.123 -13898.123 -14024.896 -14024.896 245.25149 245.25149 47795.487 47795.487 231.45723 231.45723 71000 -13898.045 -13898.045 -14026.442 -14026.442 248.3937 248.3937 47814.344 47814.344 -458.77607 -458.77607 Loop time of 25.0828 on 1 procs for 1000 steps with 4000 atoms Performance: 3.445 ns/day, 6.967 hours/ns, 39.868 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.544 | 24.544 | 24.544 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074649 | 0.074649 | 0.074649 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4023 | 0.4023 | 0.4023 | 0.0 | 1.60 Other | | 0.06227 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564544 ave 564544 max 564544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564544 Ave neighs/atom = 141.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.941388802017, Press = -0.414416286815535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13898.045 -13898.045 -14026.442 -14026.442 248.3937 248.3937 47814.344 47814.344 -458.77607 -458.77607 72000 -13895.01 -13895.01 -14023.57 -14023.57 248.70722 248.70722 47809.774 47809.774 -5.1435551 -5.1435551 Loop time of 24.3588 on 1 procs for 1000 steps with 4000 atoms Performance: 3.547 ns/day, 6.766 hours/ns, 41.053 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.851 | 23.851 | 23.851 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15488 | 0.15488 | 0.15488 | 0.0 | 0.64 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29113 | 0.29113 | 0.29113 | 0.0 | 1.20 Other | | 0.06216 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564256 ave 564256 max 564256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564256 Ave neighs/atom = 141.064 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.947719570963, Press = -0.417406496108259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13895.01 -13895.01 -14023.57 -14023.57 248.70722 248.70722 47809.774 47809.774 -5.1435551 -5.1435551 73000 -13895.817 -13895.817 -14025.97 -14025.97 251.78883 251.78883 47837.374 47837.374 -1028.9841 -1028.9841 Loop time of 22.8466 on 1 procs for 1000 steps with 4000 atoms Performance: 3.782 ns/day, 6.346 hours/ns, 43.770 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.419 | 22.419 | 22.419 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074503 | 0.074503 | 0.074503 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33102 | 0.33102 | 0.33102 | 0.0 | 1.45 Other | | 0.02193 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564350 ave 564350 max 564350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564350 Ave neighs/atom = 141.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.942638413526, Press = 0.0666395528028601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13895.817 -13895.817 -14025.97 -14025.97 251.78883 251.78883 47837.374 47837.374 -1028.9841 -1028.9841 74000 -13897.514 -13897.514 -14026.491 -14026.491 249.5154 249.5154 47839.413 47839.413 -1213.1524 -1213.1524 Loop time of 22.3397 on 1 procs for 1000 steps with 4000 atoms Performance: 3.868 ns/day, 6.205 hours/ns, 44.763 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.935 | 21.935 | 21.935 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054903 | 0.054903 | 0.054903 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32775 | 0.32775 | 0.32775 | 0.0 | 1.47 Other | | 0.02177 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 563946 ave 563946 max 563946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 563946 Ave neighs/atom = 140.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 47799.282465809 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0