# 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 ${latticeconst_converted} lattice fcc 3.61500008404255 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000498056 secs variable mass_converted equal 63.546*${_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 ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 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 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47241.637 47241.637 3659.8147 3659.8147 1000 -13822.532 -13822.532 -13987.775 -13987.775 319.67408 319.67408 47993.879 47993.879 -765.93747 -765.93747 Loop time of 31.4284 on 1 procs for 1000 steps with 4000 atoms Performance: 2.749 ns/day, 8.730 hours/ns, 31.818 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.848 | 30.848 | 30.848 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13227 | 0.13227 | 0.13227 | 0.0 | 0.42 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.38669 | 0.38669 | 0.38669 | 0.0 | 1.23 Other | | 0.06181 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13822.532 -13822.532 -13987.775 -13987.775 319.67408 319.67408 47993.879 47993.879 -765.93747 -765.93747 2000 -13837.891 -13837.891 -13997.991 -13997.991 309.72378 309.72378 47926.637 47926.637 -97.689606 -97.689606 Loop time of 34.3475 on 1 procs for 1000 steps with 4000 atoms Performance: 2.515 ns/day, 9.541 hours/ns, 29.114 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.606 | 33.606 | 33.606 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08485 | 0.08485 | 0.08485 | 0.0 | 0.25 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.615 | 0.615 | 0.615 | 0.0 | 1.79 Other | | 0.042 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565322 ave 565322 max 565322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565322 Ave neighs/atom = 141.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13837.891 -13837.891 -13997.991 -13997.991 309.72378 309.72378 47926.637 47926.637 -97.689606 -97.689606 3000 -13828.205 -13828.205 -13987.907 -13987.907 308.95553 308.95553 47981.012 47981.012 -584.225 -584.225 Loop time of 33.798 on 1 procs for 1000 steps with 4000 atoms Performance: 2.556 ns/day, 9.388 hours/ns, 29.588 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.042 | 33.042 | 33.042 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13376 | 0.13376 | 0.13376 | 0.0 | 0.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.60016 | 0.60016 | 0.60016 | 0.0 | 1.78 Other | | 0.02198 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565156 ave 565156 max 565156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565156 Ave neighs/atom = 141.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13828.205 -13828.205 -13987.907 -13987.907 308.95553 308.95553 47981.012 47981.012 -584.225 -584.225 4000 -13837.764 -13837.764 -13996.185 -13996.185 306.47503 306.47503 47899.054 47899.054 950.75046 950.75046 Loop time of 34.4336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.509 ns/day, 9.565 hours/ns, 29.041 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.719 | 33.719 | 33.719 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15417 | 0.15417 | 0.15417 | 0.0 | 0.45 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.46882 | 0.46882 | 0.46882 | 0.0 | 1.36 Other | | 0.09177 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565626 ave 565626 max 565626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565626 Ave neighs/atom = 141.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13837.764 -13837.764 -13996.185 -13996.185 306.47503 306.47503 47899.054 47899.054 950.75046 950.75046 5000 -13828.451 -13828.451 -13989.337 -13989.337 311.2454 311.2454 47962.934 47962.934 -152.32551 -152.32551 Loop time of 32.6472 on 1 procs for 1000 steps with 4000 atoms Performance: 2.646 ns/day, 9.069 hours/ns, 30.630 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.972 | 31.972 | 31.972 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12336 | 0.12336 | 0.12336 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.52977 | 0.52977 | 0.52977 | 0.0 | 1.62 Other | | 0.02182 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565188 ave 565188 max 565188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565188 Ave neighs/atom = 141.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.546500474097, Press = 608.132372209486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13828.451 -13828.451 -13989.337 -13989.337 311.2454 311.2454 47962.934 47962.934 -152.32551 -152.32551 6000 -13835.79 -13835.79 -13995.197 -13995.197 308.38426 308.38426 47955.071 47955.071 -659.45868 -659.45868 Loop time of 34.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.646 hours/ns, 28.798 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.875 | 33.875 | 33.875 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24516 | 0.24516 | 0.24516 | 0.0 | 0.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54292 | 0.54292 | 0.54292 | 0.0 | 1.56 Other | | 0.06221 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565566 ave 565566 max 565566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565566 Ave neighs/atom = 141.392 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.055751033515, Press = -18.0951675346615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13835.79 -13835.79 -13995.197 -13995.197 308.38426 308.38426 47955.071 47955.071 -659.45868 -659.45868 7000 -13831.31 -13831.31 -13995.353 -13995.353 317.35228 317.35228 47894.793 47894.793 1233.3383 1233.3383 Loop time of 33.0624 on 1 procs for 1000 steps with 4000 atoms Performance: 2.613 ns/day, 9.184 hours/ns, 30.246 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.507 | 32.507 | 32.507 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12467 | 0.12467 | 0.12467 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36915 | 0.36915 | 0.36915 | 0.0 | 1.12 Other | | 0.06191 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565400 ave 565400 max 565400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565400 Ave neighs/atom = 141.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.450227438517, Press = 30.0130824975857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13831.31 -13831.31 -13995.353 -13995.353 317.35228 317.35228 47894.793 47894.793 1233.3383 1233.3383 8000 -13832.567 -13832.567 -13993.221 -13993.221 310.79624 310.79624 47981.373 47981.373 -1147.6072 -1147.6072 Loop time of 34.5711 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.603 hours/ns, 28.926 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.743 | 33.743 | 33.743 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21461 | 0.21461 | 0.21461 | 0.0 | 0.62 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.53222 | 0.53222 | 0.53222 | 0.0 | 1.54 Other | | 0.08149 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565656 ave 565656 max 565656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565656 Ave neighs/atom = 141.414 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.15652031783, Press = 13.1405089782872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13832.567 -13832.567 -13993.221 -13993.221 310.79624 310.79624 47981.373 47981.373 -1147.6072 -1147.6072 9000 -13838.113 -13838.113 -13999.018 -13999.018 311.28339 311.28339 47880.957 47880.957 1203.6797 1203.6797 Loop time of 34.5737 on 1 procs for 1000 steps with 4000 atoms Performance: 2.499 ns/day, 9.604 hours/ns, 28.924 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.007 | 34.007 | 34.007 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37069 | 0.37069 | 0.37069 | 0.0 | 1.07 Other | | 0.04201 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565010 ave 565010 max 565010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565010 Ave neighs/atom = 141.252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.257776323497, Press = 7.06978494094292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13838.113 -13838.113 -13999.018 -13999.018 311.28339 311.28339 47880.957 47880.957 1203.6797 1203.6797 10000 -13829.796 -13829.796 -13992.681 -13992.681 315.11319 315.11319 47972.678 47972.678 -751.58731 -751.58731 Loop time of 33.2041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.223 hours/ns, 30.117 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.426 | 32.426 | 32.426 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11426 | 0.11426 | 0.11426 | 0.0 | 0.34 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.5623 | 0.5623 | 0.5623 | 0.0 | 1.69 Other | | 0.1019 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565522 ave 565522 max 565522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565522 Ave neighs/atom = 141.381 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.060686337634, Press = 13.4667744776293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13829.796 -13829.796 -13992.681 -13992.681 315.11319 315.11319 47972.678 47972.678 -751.58731 -751.58731 11000 -13834.331 -13834.331 -13994.409 -13994.409 309.68234 309.68234 47919.689 47919.689 554.27594 554.27594 Loop time of 33.2816 on 1 procs for 1000 steps with 4000 atoms Performance: 2.596 ns/day, 9.245 hours/ns, 30.047 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.564 | 32.564 | 32.564 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20973 | 0.20973 | 0.20973 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44571 | 0.44571 | 0.44571 | 0.0 | 1.34 Other | | 0.06206 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8184 ave 8184 max 8184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565234 ave 565234 max 565234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565234 Ave neighs/atom = 141.309 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.523223164388, Press = -2.2140373873853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13834.331 -13834.331 -13994.409 -13994.409 309.68234 309.68234 47919.689 47919.689 554.27594 554.27594 12000 -13830.801 -13830.801 -13992.891 -13992.891 313.57534 313.57534 47925.163 47925.163 628.12036 628.12036 Loop time of 31.6178 on 1 procs for 1000 steps with 4000 atoms Performance: 2.733 ns/day, 8.783 hours/ns, 31.628 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.091 | 31.091 | 31.091 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07435 | 0.07435 | 0.07435 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43071 | 0.43071 | 0.43071 | 0.0 | 1.36 Other | | 0.02185 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565372 ave 565372 max 565372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565372 Ave neighs/atom = 141.343 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.413908492817, Press = 10.1224029935759 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13830.801 -13830.801 -13992.891 -13992.891 313.57534 313.57534 47925.163 47925.163 628.12036 628.12036 13000 -13838.696 -13838.696 -13996.631 -13996.631 305.53576 305.53576 47968.974 47968.974 -1167.323 -1167.323 Loop time of 31.8277 on 1 procs for 1000 steps with 4000 atoms Performance: 2.715 ns/day, 8.841 hours/ns, 31.419 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.245 | 31.245 | 31.245 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17837 | 0.17837 | 0.17837 | 0.0 | 0.56 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36246 | 0.36246 | 0.36246 | 0.0 | 1.14 Other | | 0.04186 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565382 ave 565382 max 565382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565382 Ave neighs/atom = 141.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.131566244972, Press = 0.736100433205532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13838.696 -13838.696 -13996.631 -13996.631 305.53576 305.53576 47968.974 47968.974 -1167.323 -1167.323 14000 -13831.171 -13831.171 -13994.731 -13994.731 316.41794 316.41794 47911.471 47911.471 807.02529 807.02529 Loop time of 31.9733 on 1 procs for 1000 steps with 4000 atoms Performance: 2.702 ns/day, 8.881 hours/ns, 31.276 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.315 | 31.315 | 31.315 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094709 | 0.094709 | 0.094709 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.50128 | 0.50128 | 0.50128 | 0.0 | 1.57 Other | | 0.06184 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564898 ave 564898 max 564898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564898 Ave neighs/atom = 141.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.037115090146, Press = 3.19991920038159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13831.171 -13831.171 -13994.731 -13994.731 316.41794 316.41794 47911.471 47911.471 807.02529 807.02529 15000 -13828.136 -13828.136 -13993.497 -13993.497 319.90219 319.90219 47972.962 47972.962 -826.05884 -826.05884 Loop time of 32.7765 on 1 procs for 1000 steps with 4000 atoms Performance: 2.636 ns/day, 9.105 hours/ns, 30.510 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.228 | 32.228 | 32.228 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13451 | 0.13451 | 0.13451 | 0.0 | 0.41 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39168 | 0.39168 | 0.39168 | 0.0 | 1.20 Other | | 0.02186 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565528 ave 565528 max 565528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565528 Ave neighs/atom = 141.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.02776986154, Press = 6.31265313174258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13828.136 -13828.136 -13993.497 -13993.497 319.90219 319.90219 47972.962 47972.962 -826.05884 -826.05884 16000 -13834.575 -13834.575 -13996.019 -13996.019 312.32564 312.32564 47935.355 47935.355 -53.963778 -53.963778 Loop time of 33.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.565 ns/day, 9.355 hours/ns, 29.693 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.009 | 33.009 | 33.009 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11466 | 0.11466 | 0.11466 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47236 | 0.47236 | 0.47236 | 0.0 | 1.40 Other | | 0.08208 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565062 ave 565062 max 565062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565062 Ave neighs/atom = 141.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.120190600812, Press = -1.33699033303448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13834.575 -13834.575 -13996.019 -13996.019 312.32564 312.32564 47935.355 47935.355 -53.963778 -53.963778 17000 -13832.019 -13832.019 -13995.07 -13995.07 315.43366 315.43366 47883.27 47883.27 1613.2043 1613.2043 Loop time of 32.8215 on 1 procs for 1000 steps with 4000 atoms Performance: 2.632 ns/day, 9.117 hours/ns, 30.468 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.13 | 32.13 | 32.13 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17493 | 0.17493 | 0.17493 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43493 | 0.43493 | 0.43493 | 0.0 | 1.33 Other | | 0.08196 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565342 ave 565342 max 565342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565342 Ave neighs/atom = 141.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210262113602, Press = 6.10287848784375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13832.019 -13832.019 -13995.07 -13995.07 315.43366 315.43366 47883.27 47883.27 1613.2043 1613.2043 18000 -13839.392 -13839.392 -13994.511 -13994.511 300.08808 300.08808 48007.088 48007.088 -2148.6186 -2148.6186 Loop time of 31.9083 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.863 hours/ns, 31.340 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.351 | 31.351 | 31.351 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069061 | 0.069061 | 0.069061 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39303 | 0.39303 | 0.39303 | 0.0 | 1.23 Other | | 0.09469 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565800 ave 565800 max 565800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565800 Ave neighs/atom = 141.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.185690416273, Press = 3.26604471714909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13839.392 -13839.392 -13994.511 -13994.511 300.08808 300.08808 48007.088 48007.088 -2148.6186 -2148.6186 19000 -13829.036 -13829.036 -13996.075 -13996.075 323.14762 323.14762 47928.006 47928.006 281.30262 281.30262 Loop time of 31.9496 on 1 procs for 1000 steps with 4000 atoms Performance: 2.704 ns/day, 8.875 hours/ns, 31.299 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.231 | 31.231 | 31.231 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17478 | 0.17478 | 0.17478 | 0.0 | 0.55 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48137 | 0.48137 | 0.48137 | 0.0 | 1.51 Other | | 0.06192 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564910 ave 564910 max 564910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564910 Ave neighs/atom = 141.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.147660752597, Press = 1.407064630606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13829.036 -13829.036 -13996.075 -13996.075 323.14762 323.14762 47928.006 47928.006 281.30262 281.30262 20000 -13837.104 -13837.104 -13997.906 -13997.906 311.08227 311.08227 47927.577 47927.577 -33.18145 -33.18145 Loop time of 33.205 on 1 procs for 1000 steps with 4000 atoms Performance: 2.602 ns/day, 9.224 hours/ns, 30.116 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.675 | 32.675 | 32.675 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054617 | 0.054617 | 0.054617 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45341 | 0.45341 | 0.45341 | 0.0 | 1.37 Other | | 0.02188 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565056 ave 565056 max 565056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565056 Ave neighs/atom = 141.264 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.131948133558, Press = 3.04425830790875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13837.104 -13837.104 -13997.906 -13997.906 311.08227 311.08227 47927.577 47927.577 -33.18145 -33.18145 21000 -13833.092 -13833.092 -13995.036 -13995.036 313.29233 313.29233 47939.229 47939.229 -26.48657 -26.48657 Loop time of 32.1656 on 1 procs for 1000 steps with 4000 atoms Performance: 2.686 ns/day, 8.935 hours/ns, 31.089 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.404 | 31.404 | 31.404 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16506 | 0.16506 | 0.16506 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.57412 | 0.57412 | 0.57412 | 0.0 | 1.78 Other | | 0.02263 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564982 ave 564982 max 564982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564982 Ave neighs/atom = 141.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.116221608339, Press = 0.718677810825274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13833.092 -13833.092 -13995.036 -13995.036 313.29233 313.29233 47939.229 47939.229 -26.48657 -26.48657 22000 -13834.365 -13834.365 -13994.261 -13994.261 309.32985 309.32985 47912.03 47912.03 800.95162 800.95162 Loop time of 32.3569 on 1 procs for 1000 steps with 4000 atoms Performance: 2.670 ns/day, 8.988 hours/ns, 30.905 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.647 | 31.647 | 31.647 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15494 | 0.15494 | 0.15494 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.51328 | 0.51328 | 0.51328 | 0.0 | 1.59 Other | | 0.04209 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565158 ave 565158 max 565158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565158 Ave neighs/atom = 141.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.189465390815, Press = 3.7523455414405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13834.365 -13834.365 -13994.261 -13994.261 309.32985 309.32985 47912.03 47912.03 800.95162 800.95162 23000 -13833.313 -13833.313 -13995.52 -13995.52 313.79879 313.79879 47982.303 47982.303 -1374.2387 -1374.2387 Loop time of 32.5756 on 1 procs for 1000 steps with 4000 atoms Performance: 2.652 ns/day, 9.049 hours/ns, 30.698 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.876 | 31.876 | 31.876 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1646 | 0.1646 | 0.1646 | 0.0 | 0.51 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.51277 | 0.51277 | 0.51277 | 0.0 | 1.57 Other | | 0.02197 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565480 ave 565480 max 565480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565480 Ave neighs/atom = 141.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.278826929798, Press = -1.02766477043699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13833.313 -13833.313 -13995.52 -13995.52 313.79879 313.79879 47982.303 47982.303 -1374.2387 -1374.2387 24000 -13828.338 -13828.338 -13992.533 -13992.533 317.64686 317.64686 47864.793 47864.793 2422.6922 2422.6922 Loop time of 32.3312 on 1 procs for 1000 steps with 4000 atoms Performance: 2.672 ns/day, 8.981 hours/ns, 30.930 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.692 | 31.692 | 31.692 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10471 | 0.10471 | 0.10471 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.43211 | 0.43211 | 0.43211 | 0.0 | 1.34 Other | | 0.1024 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564916 ave 564916 max 564916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564916 Ave neighs/atom = 141.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.323194835352, Press = 2.91472553898584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13828.338 -13828.338 -13992.533 -13992.533 317.64686 317.64686 47864.793 47864.793 2422.6922 2422.6922 25000 -13833.439 -13833.439 -13994.287 -13994.287 311.17055 311.17055 47976.304 47976.304 -1092.8094 -1092.8094 Loop time of 32.2431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.956 hours/ns, 31.014 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.554 | 31.554 | 31.554 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.51244 | 0.51244 | 0.51244 | 0.0 | 1.59 Other | | 0.02182 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 566062 ave 566062 max 566062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 566062 Ave neighs/atom = 141.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.35383853687, Press = 2.88281280466578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13833.439 -13833.439 -13994.287 -13994.287 311.17055 311.17055 47976.304 47976.304 -1092.8094 -1092.8094 26000 -13831.075 -13831.075 -13992.684 -13992.684 312.64502 312.64502 47947.23 47947.23 -68.219647 -68.219647 Loop time of 31.3737 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.874 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.674 | 30.674 | 30.674 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16497 | 0.16497 | 0.16497 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.51286 | 0.51286 | 0.51286 | 0.0 | 1.63 Other | | 0.02201 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564936 ave 564936 max 564936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564936 Ave neighs/atom = 141.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.34058240834, Press = 0.443588702327626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13831.075 -13831.075 -13992.684 -13992.684 312.64502 312.64502 47947.23 47947.23 -68.219647 -68.219647 27000 -13827.185 -13827.185 -13993.98 -13993.98 322.67496 322.67496 47942.761 47942.761 93.953289 93.953289 Loop time of 30.8431 on 1 procs for 1000 steps with 4000 atoms Performance: 2.801 ns/day, 8.568 hours/ns, 32.422 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.075 | 30.075 | 30.075 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21472 | 0.21472 | 0.21472 | 0.0 | 0.70 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.47119 | 0.47119 | 0.47119 | 0.0 | 1.53 Other | | 0.08207 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8188 ave 8188 max 8188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565624 ave 565624 max 565624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565624 Ave neighs/atom = 141.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.348652487144, Press = 2.90646854701103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13827.185 -13827.185 -13993.98 -13993.98 322.67496 322.67496 47942.761 47942.761 93.953289 93.953289 28000 -13831.938 -13831.938 -13991.826 -13991.826 309.31437 309.31437 47986.779 47986.779 -1140.9299 -1140.9299 Loop time of 30.5363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.829 ns/day, 8.482 hours/ns, 32.748 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.01 | 30.01 | 30.01 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09367 | 0.09367 | 0.09367 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35044 | 0.35044 | 0.35044 | 0.0 | 1.15 Other | | 0.08174 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565138 ave 565138 max 565138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565138 Ave neighs/atom = 141.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.454628261049, Press = -0.256231092469739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13831.938 -13831.938 -13991.826 -13991.826 309.31437 309.31437 47986.779 47986.779 -1140.9299 -1140.9299 29000 -13831.661 -13831.661 -13995.643 -13995.643 317.23412 317.23412 47861.354 47861.354 2159.7736 2159.7736 Loop time of 31.0244 on 1 procs for 1000 steps with 4000 atoms Performance: 2.785 ns/day, 8.618 hours/ns, 32.233 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.352 | 30.352 | 30.352 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1345 | 0.1345 | 0.1345 | 0.0 | 0.43 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.45606 | 0.45606 | 0.45606 | 0.0 | 1.47 Other | | 0.08212 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565178 ave 565178 max 565178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565178 Ave neighs/atom = 141.294 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.446262086208, Press = 1.74912866729836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13831.661 -13831.661 -13995.643 -13995.643 317.23412 317.23412 47861.354 47861.354 2159.7736 2159.7736 30000 -13831.758 -13831.758 -13992.9 -13992.9 311.74172 311.74172 47994.047 47994.047 -1482.6351 -1482.6351 Loop time of 28.9559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.984 ns/day, 8.043 hours/ns, 34.535 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.436 | 28.436 | 28.436 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074204 | 0.074204 | 0.074204 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38297 | 0.38297 | 0.38297 | 0.0 | 1.32 Other | | 0.06218 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565954 ave 565954 max 565954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565954 Ave neighs/atom = 141.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.519535134394, Press = 2.45908918927554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13831.758 -13831.758 -13992.9 -13992.9 311.74172 311.74172 47994.047 47994.047 -1482.6351 -1482.6351 31000 -13830.274 -13830.274 -13994.711 -13994.711 318.11463 318.11463 47940.725 47940.725 -6.3677603 -6.3677603 Loop time of 28.4167 on 1 procs for 1000 steps with 4000 atoms Performance: 3.040 ns/day, 7.894 hours/ns, 35.191 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.776 | 27.776 | 27.776 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21484 | 0.21484 | 0.21484 | 0.0 | 0.76 Output | 6.8903e-05 | 6.8903e-05 | 6.8903e-05 | 0.0 | 0.00 Modify | 0.40356 | 0.40356 | 0.40356 | 0.0 | 1.42 Other | | 0.02234 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564982 ave 564982 max 564982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564982 Ave neighs/atom = 141.245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.509419346072, Press = 0.190457450755141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13830.274 -13830.274 -13994.711 -13994.711 318.11463 318.11463 47940.725 47940.725 -6.3677603 -6.3677603 32000 -13832.877 -13832.877 -13993.402 -13993.402 310.54772 310.54772 47926.494 47926.494 492.37765 492.37765 Loop time of 28.043 on 1 procs for 1000 steps with 4000 atoms Performance: 3.081 ns/day, 7.790 hours/ns, 35.659 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.363 | 27.363 | 27.363 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15459 | 0.15459 | 0.15459 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48372 | 0.48372 | 0.48372 | 0.0 | 1.72 Other | | 0.04203 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565314 ave 565314 max 565314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565314 Ave neighs/atom = 141.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.450059492302, Press = 2.50684415160511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13832.877 -13832.877 -13993.402 -13993.402 310.54772 310.54772 47926.494 47926.494 492.37765 492.37765 33000 -13834.409 -13834.409 -13996.601 -13996.601 313.77108 313.77108 47965.632 47965.632 -1066.5552 -1066.5552 Loop time of 29.241 on 1 procs for 1000 steps with 4000 atoms Performance: 2.955 ns/day, 8.123 hours/ns, 34.199 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.682 | 28.682 | 28.682 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13487 | 0.13487 | 0.13487 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39229 | 0.39229 | 0.39229 | 0.0 | 1.34 Other | | 0.03198 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565464 ave 565464 max 565464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565464 Ave neighs/atom = 141.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.472469819534, Press = 0.834374289171592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13834.409 -13834.409 -13996.601 -13996.601 313.77108 313.77108 47965.632 47965.632 -1066.5552 -1066.5552 34000 -13831.887 -13831.887 -13995.814 -13995.814 317.12644 317.12644 47903.551 47903.551 913.52155 913.52155 Loop time of 28.6216 on 1 procs for 1000 steps with 4000 atoms Performance: 3.019 ns/day, 7.950 hours/ns, 34.939 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.033 | 28.033 | 28.033 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13457 | 0.13457 | 0.13457 | 0.0 | 0.47 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43205 | 0.43205 | 0.43205 | 0.0 | 1.51 Other | | 0.02186 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8186 ave 8186 max 8186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565124 ave 565124 max 565124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565124 Ave neighs/atom = 141.281 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.431038826285, Press = 0.528439817537184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13831.887 -13831.887 -13995.814 -13995.814 317.12644 317.12644 47903.551 47903.551 913.52155 913.52155 35000 -13840.759 -13840.759 -13998.482 -13998.482 305.1267 305.1267 47929.172 47929.172 -242.33616 -242.33616 Loop time of 28.4984 on 1 procs for 1000 steps with 4000 atoms Performance: 3.032 ns/day, 7.916 hours/ns, 35.090 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.996 | 27.996 | 27.996 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074669 | 0.074669 | 0.074669 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40292 | 0.40292 | 0.40292 | 0.0 | 1.41 Other | | 0.025 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565468 ave 565468 max 565468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565468 Ave neighs/atom = 141.367 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.384728521976, Press = 3.43898568146613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13840.759 -13840.759 -13998.482 -13998.482 305.1267 305.1267 47929.172 47929.172 -242.33616 -242.33616 36000 -13831.489 -13831.489 -13996.531 -13996.531 319.28548 319.28548 47995.524 47995.524 -1863.9919 -1863.9919 Loop time of 27.2522 on 1 procs for 1000 steps with 4000 atoms Performance: 3.170 ns/day, 7.570 hours/ns, 36.694 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.774 | 26.774 | 26.774 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094529 | 0.094529 | 0.094529 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34133 | 0.34133 | 0.34133 | 0.0 | 1.25 Other | | 0.04197 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565174 ave 565174 max 565174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565174 Ave neighs/atom = 141.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.326073856482, Press = -0.533542754709569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13831.489 -13831.489 -13996.531 -13996.531 319.28548 319.28548 47995.524 47995.524 -1863.9919 -1863.9919 37000 -13830.576 -13830.576 -13994.533 -13994.533 317.18583 317.18583 47889.869 47889.869 1503.2706 1503.2706 Loop time of 29.1197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.967 ns/day, 8.089 hours/ns, 34.341 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.471 | 28.471 | 28.471 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094768 | 0.094768 | 0.094768 | 0.0 | 0.33 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.49172 | 0.49172 | 0.49172 | 0.0 | 1.69 Other | | 0.06211 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8175 ave 8175 max 8175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565078 ave 565078 max 565078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565078 Ave neighs/atom = 141.269 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.290644082695, Press = 1.35433268915589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13830.576 -13830.576 -13994.533 -13994.533 317.18583 317.18583 47889.869 47889.869 1503.2706 1503.2706 38000 -13828.555 -13828.555 -13995.329 -13995.329 322.6342 322.6342 47974.004 47974.004 -997.85657 -997.85657 Loop time of 29.2223 on 1 procs for 1000 steps with 4000 atoms Performance: 2.957 ns/day, 8.117 hours/ns, 34.220 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.622 | 28.622 | 28.622 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17508 | 0.17508 | 0.17508 | 0.0 | 0.60 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36299 | 0.36299 | 0.36299 | 0.0 | 1.24 Other | | 0.06235 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8185 ave 8185 max 8185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565464 ave 565464 max 565464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565464 Ave neighs/atom = 141.366 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.275286719048, Press = 1.92006869191361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13828.555 -13828.555 -13995.329 -13995.329 322.6342 322.6342 47974.004 47974.004 -997.85657 -997.85657 39000 -13835.108 -13835.108 -13997.785 -13997.785 314.70935 314.70935 47928.702 47928.702 18.439745 18.439745 Loop time of 26.1858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.300 ns/day, 7.274 hours/ns, 38.189 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.537 | 25.537 | 25.537 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16551 | 0.16551 | 0.16551 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42152 | 0.42152 | 0.42152 | 0.0 | 1.61 Other | | 0.06176 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564816 ave 564816 max 564816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564816 Ave neighs/atom = 141.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.278056994243, Press = 0.288609732461368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13835.108 -13835.108 -13997.785 -13997.785 314.70935 314.70935 47928.702 47928.702 18.439745 18.439745 40000 -13827.542 -13827.542 -13990.835 -13990.835 315.90227 315.90227 47920.051 47920.051 1019.5529 1019.5529 Loop time of 25.317 on 1 procs for 1000 steps with 4000 atoms Performance: 3.413 ns/day, 7.032 hours/ns, 39.499 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.769 | 24.769 | 24.769 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15456 | 0.15456 | 0.15456 | 0.0 | 0.61 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35198 | 0.35198 | 0.35198 | 0.0 | 1.39 Other | | 0.04176 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565272 ave 565272 max 565272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565272 Ave neighs/atom = 141.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.289070004686, Press = 2.04642174970022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13827.542 -13827.542 -13990.835 -13990.835 315.90227 315.90227 47920.051 47920.051 1019.5529 1019.5529 41000 -13831.798 -13831.798 -13995.021 -13995.021 315.76528 315.76528 48001.273 48001.273 -1903.1097 -1903.1097 Loop time of 26.3813 on 1 procs for 1000 steps with 4000 atoms Performance: 3.275 ns/day, 7.328 hours/ns, 37.906 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.906 | 25.906 | 25.906 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08674 | 0.08674 | 0.08674 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33718 | 0.33718 | 0.33718 | 0.0 | 1.28 Other | | 0.05186 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565624 ave 565624 max 565624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565624 Ave neighs/atom = 141.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.263566732929, Press = 1.06272002035344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13831.798 -13831.798 -13995.021 -13995.021 315.76528 315.76528 48001.273 48001.273 -1903.1097 -1903.1097 42000 -13837.306 -13837.306 -13998.33 -13998.33 311.51243 311.51243 47870.058 47870.058 1595.2027 1595.2027 Loop time of 27.858 on 1 procs for 1000 steps with 4000 atoms Performance: 3.101 ns/day, 7.738 hours/ns, 35.896 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.27 | 27.27 | 27.27 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15469 | 0.15469 | 0.15469 | 0.0 | 0.56 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39155 | 0.39155 | 0.39155 | 0.0 | 1.41 Other | | 0.04197 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565136 ave 565136 max 565136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565136 Ave neighs/atom = 141.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.236538684698, Press = -0.632456241177002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13837.306 -13837.306 -13998.33 -13998.33 311.51243 311.51243 47870.058 47870.058 1595.2027 1595.2027 43000 -13832.006 -13832.006 -13994.218 -13994.218 313.80982 313.80982 47952.185 47952.185 -401.79069 -401.79069 Loop time of 29.3822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.162 hours/ns, 34.034 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.738 | 28.738 | 28.738 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14709 | 0.14709 | 0.14709 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47446 | 0.47446 | 0.47446 | 0.0 | 1.61 Other | | 0.02225 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565448 ave 565448 max 565448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565448 Ave neighs/atom = 141.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.181826309737, Press = 2.32056776061461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13832.006 -13832.006 -13994.218 -13994.218 313.80982 313.80982 47952.185 47952.185 -401.79069 -401.79069 44000 -13840.042 -13840.042 -13996.739 -13996.739 303.13985 303.13985 47933.302 47933.302 -195.07474 -195.07474 Loop time of 26.7141 on 1 procs for 1000 steps with 4000 atoms Performance: 3.234 ns/day, 7.421 hours/ns, 37.433 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.084 | 26.084 | 26.084 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13462 | 0.13462 | 0.13462 | 0.0 | 0.50 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.47295 | 0.47295 | 0.47295 | 0.0 | 1.77 Other | | 0.02216 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565268 ave 565268 max 565268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565268 Ave neighs/atom = 141.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.141668091773, Press = 0.453205678897681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13840.042 -13840.042 -13996.739 -13996.739 303.13985 303.13985 47933.302 47933.302 -195.07474 -195.07474 45000 -13831.871 -13831.871 -13994.931 -13994.931 315.4507 315.4507 47915.039 47915.039 698.86836 698.86836 Loop time of 28.7795 on 1 procs for 1000 steps with 4000 atoms Performance: 3.002 ns/day, 7.994 hours/ns, 34.747 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.14 | 28.14 | 28.14 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074371 | 0.074371 | 0.074371 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.54315 | 0.54315 | 0.54315 | 0.0 | 1.89 Other | | 0.02185 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565150 ave 565150 max 565150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565150 Ave neighs/atom = 141.287 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.119843149176, Press = 0.951074889213961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13831.871 -13831.871 -13994.931 -13994.931 315.4507 315.4507 47915.039 47915.039 698.86836 698.86836 46000 -13831.641 -13831.641 -13996.743 -13996.743 319.40088 319.40088 47989.55 47989.55 -1606.3189 -1606.3189 Loop time of 27.2616 on 1 procs for 1000 steps with 4000 atoms Performance: 3.169 ns/day, 7.573 hours/ns, 36.682 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.704 | 26.704 | 26.704 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16421 | 0.16421 | 0.16421 | 0.0 | 0.60 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35141 | 0.35141 | 0.35141 | 0.0 | 1.29 Other | | 0.04194 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8183 ave 8183 max 8183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565378 ave 565378 max 565378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565378 Ave neighs/atom = 141.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.104119028388, Press = 0.817795385009371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13831.641 -13831.641 -13996.743 -13996.743 319.40088 319.40088 47989.55 47989.55 -1606.3189 -1606.3189 47000 -13837.792 -13837.792 -13998.166 -13998.166 310.25612 310.25612 47871.797 47871.797 1608.172 1608.172 Loop time of 25.5911 on 1 procs for 1000 steps with 4000 atoms Performance: 3.376 ns/day, 7.109 hours/ns, 39.076 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.036 | 25.036 | 25.036 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14495 | 0.14495 | 0.14495 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37317 | 0.37317 | 0.37317 | 0.0 | 1.46 Other | | 0.03681 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8190 ave 8190 max 8190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564798 ave 564798 max 564798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564798 Ave neighs/atom = 141.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.08904976019, Press = 0.223968941560513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13837.792 -13837.792 -13998.166 -13998.166 310.25612 310.25612 47871.797 47871.797 1608.172 1608.172 48000 -13832.563 -13832.563 -13991.757 -13991.757 307.97138 307.97138 47954.416 47954.416 -220.53316 -220.53316 Loop time of 26.0981 on 1 procs for 1000 steps with 4000 atoms Performance: 3.311 ns/day, 7.249 hours/ns, 38.317 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.55 | 25.55 | 25.55 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.392 | 0.392 | 0.392 | 0.0 | 1.50 Other | | 0.0418 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565288 ave 565288 max 565288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565288 Ave neighs/atom = 141.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.042679003234, Press = 2.0793537949511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13832.563 -13832.563 -13991.757 -13991.757 307.97138 307.97138 47954.416 47954.416 -220.53316 -220.53316 49000 -13829.578 -13829.578 -13993.89 -13993.89 317.87394 317.87394 47991.94 47991.94 -1434.1711 -1434.1711 Loop time of 26.333 on 1 procs for 1000 steps with 4000 atoms Performance: 3.281 ns/day, 7.315 hours/ns, 37.975 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.62 | 25.62 | 25.62 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14541 | 0.14541 | 0.14541 | 0.0 | 0.55 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.53435 | 0.53435 | 0.53435 | 0.0 | 2.03 Other | | 0.03292 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565172 ave 565172 max 565172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565172 Ave neighs/atom = 141.293 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.033515316402, Press = -1.4044799996219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13829.578 -13829.578 -13993.89 -13993.89 317.87394 317.87394 47991.94 47991.94 -1434.1711 -1434.1711 50000 -13830.432 -13830.432 -13993.317 -13993.317 315.11206 315.11206 47897.388 47897.388 1367.9645 1367.9645 Loop time of 26.2021 on 1 procs for 1000 steps with 4000 atoms Performance: 3.297 ns/day, 7.278 hours/ns, 38.165 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.665 | 25.665 | 25.665 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13426 | 0.13426 | 0.13426 | 0.0 | 0.51 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3812 | 0.3812 | 0.3812 | 0.0 | 1.45 Other | | 0.02175 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564950 ave 564950 max 564950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564950 Ave neighs/atom = 141.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.086411190394, Press = 1.72157747392144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13830.432 -13830.432 -13993.317 -13993.317 315.11206 315.11206 47897.388 47897.388 1367.9645 1367.9645 51000 -13833.852 -13833.852 -13995.825 -13995.825 313.34756 313.34756 47976.171 47976.171 -1224.7235 -1224.7235 Loop time of 26.5276 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.369 hours/ns, 37.697 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.872 | 25.872 | 25.872 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11997 | 0.11997 | 0.11997 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47244 | 0.47244 | 0.47244 | 0.0 | 1.78 Other | | 0.06284 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565920 ave 565920 max 565920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565920 Ave neighs/atom = 141.48 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.077645557694, Press = 1.4643465277826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13833.852 -13833.852 -13995.825 -13995.825 313.34756 313.34756 47976.171 47976.171 -1224.7235 -1224.7235 52000 -13835.588 -13835.588 -13996.035 -13996.035 310.39487 310.39487 47931.062 47931.062 -31.248097 -31.248097 Loop time of 27.8311 on 1 procs for 1000 steps with 4000 atoms Performance: 3.104 ns/day, 7.731 hours/ns, 35.931 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.434 | 27.434 | 27.434 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07404 | 0.07404 | 0.07404 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30126 | 0.30126 | 0.30126 | 0.0 | 1.08 Other | | 0.0217 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8189 ave 8189 max 8189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565462 ave 565462 max 565462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565462 Ave neighs/atom = 141.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.055182825353, Press = 0.34336473673981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13835.588 -13835.588 -13996.035 -13996.035 310.39487 310.39487 47931.062 47931.062 -31.248097 -31.248097 53000 -13833.617 -13833.617 -13995.13 -13995.13 312.45875 312.45875 47939.44 47939.44 -112.53737 -112.53737 Loop time of 27.8109 on 1 procs for 1000 steps with 4000 atoms Performance: 3.107 ns/day, 7.725 hours/ns, 35.957 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.305 | 27.305 | 27.305 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13428 | 0.13428 | 0.13428 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31658 | 0.31658 | 0.31658 | 0.0 | 1.14 Other | | 0.05466 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8179 ave 8179 max 8179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565644 ave 565644 max 565644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565644 Ave neighs/atom = 141.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.013479855613, Press = 1.32544060979577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13833.617 -13833.617 -13995.13 -13995.13 312.45875 312.45875 47939.44 47939.44 -112.53737 -112.53737 54000 -13835.588 -13835.588 -13996.618 -13996.618 311.52506 311.52506 47952.342 47952.342 -604.45428 -604.45428 Loop time of 28.5296 on 1 procs for 1000 steps with 4000 atoms Performance: 3.028 ns/day, 7.925 hours/ns, 35.051 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.806 | 27.806 | 27.806 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20455 | 0.20455 | 0.20455 | 0.0 | 0.72 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 0.43723 | 0.43723 | 0.43723 | 0.0 | 1.53 Other | | 0.08195 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8181 ave 8181 max 8181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 565598 ave 565598 max 565598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 565598 Ave neighs/atom = 141.399 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 47938.7241675138 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0