# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.615000009536743*${_u_distance} variable latticeconst_converted equal 3.615000009536743*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61500000953674 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000373125 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Foiles_1985_Cu__MO_831121933939_000 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 47241.6337488848 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6337488848/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6337488848/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6337488848/(1*1*${_u_distance}) variable V0_metal equal 47241.6337488848/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.6337488848*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.6337488848 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 6.95 ghost atom cutoff = 6.95 binsize = 3.475, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.95 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13987.791 -13987.791 -14160 -14160 333.15 333.15 47241.634 47241.634 3893.4716 3893.4716 1000 -13798.101 -13798.101 -13979.653 -13979.653 351.22467 351.22467 48063.406 48063.406 796.0963 796.0963 Loop time of 19.2991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.477 ns/day, 5.361 hours/ns, 51.816 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.836 | 18.836 | 18.836 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039607 | 0.039607 | 0.039607 | 0.0 | 0.21 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.40386 | 0.40386 | 0.40386 | 0.0 | 2.09 Other | | 0.01985 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13798.101 -13798.101 -13979.653 -13979.653 351.22467 351.22467 48063.406 48063.406 796.0963 796.0963 2000 -13816.31 -13816.31 -13988.123 -13988.123 332.38442 332.38442 48048.745 48048.745 33.644622 33.644622 Loop time of 20.5715 on 1 procs for 1000 steps with 4000 atoms Performance: 4.200 ns/day, 5.714 hours/ns, 48.611 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.02 | 20.02 | 20.02 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07001 | 0.07001 | 0.07001 | 0.0 | 0.34 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46108 | 0.46108 | 0.46108 | 0.0 | 2.24 Other | | 0.01988 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514310 ave 514310 max 514310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514310 Ave neighs/atom = 128.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13816.31 -13816.31 -13988.123 -13988.123 332.38442 332.38442 48048.745 48048.745 33.644622 33.644622 3000 -13803.987 -13803.987 -13978.733 -13978.733 338.05735 338.05735 48054.604 48054.604 970.93533 970.93533 Loop time of 20.4622 on 1 procs for 1000 steps with 4000 atoms Performance: 4.222 ns/day, 5.684 hours/ns, 48.871 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.992 | 19.992 | 19.992 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077832 | 0.077832 | 0.077832 | 0.0 | 0.38 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.37285 | 0.37285 | 0.37285 | 0.0 | 1.82 Other | | 0.01976 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515902 ave 515902 max 515902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515902 Ave neighs/atom = 128.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13803.987 -13803.987 -13978.733 -13978.733 338.05735 338.05735 48054.604 48054.604 970.93533 970.93533 4000 -13815.02 -13815.02 -13985.081 -13985.081 328.99499 328.99499 48048.316 48048.316 369.96962 369.96962 Loop time of 19.6895 on 1 procs for 1000 steps with 4000 atoms Performance: 4.388 ns/day, 5.469 hours/ns, 50.789 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.195 | 19.195 | 19.195 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089726 | 0.089726 | 0.089726 | 0.0 | 0.46 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.34468 | 0.34468 | 0.34468 | 0.0 | 1.75 Other | | 0.05991 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514456 ave 514456 max 514456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514456 Ave neighs/atom = 128.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13815.02 -13815.02 -13985.081 -13985.081 328.99499 328.99499 48048.316 48048.316 369.96962 369.96962 5000 -13805.914 -13805.914 -13979.06 -13979.06 334.96388 334.96388 48112.976 48112.976 -685.82873 -685.82873 Loop time of 19.5334 on 1 procs for 1000 steps with 4000 atoms Performance: 4.423 ns/day, 5.426 hours/ns, 51.194 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.053 | 19.053 | 19.053 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079785 | 0.079785 | 0.079785 | 0.0 | 0.41 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3807 | 0.3807 | 0.3807 | 0.0 | 1.95 Other | | 0.01991 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515180 ave 515180 max 515180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515180 Ave neighs/atom = 128.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.18643938767, Press = 505.282783947442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13805.914 -13805.914 -13979.06 -13979.06 334.96388 334.96388 48112.976 48112.976 -685.82873 -685.82873 6000 -13814.872 -13814.872 -13985.072 -13985.072 329.2642 329.2642 48148.491 48148.491 -2426.6454 -2426.6454 Loop time of 20.8186 on 1 procs for 1000 steps with 4000 atoms Performance: 4.150 ns/day, 5.783 hours/ns, 48.034 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.338 | 20.338 | 20.338 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089913 | 0.089913 | 0.089913 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33127 | 0.33127 | 0.33127 | 0.0 | 1.59 Other | | 0.0599 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513512 ave 513512 max 513512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513512 Ave neighs/atom = 128.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.348403313681, Press = 54.0841882085761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13814.872 -13814.872 -13985.072 -13985.072 329.2642 329.2642 48148.491 48148.491 -2426.6454 -2426.6454 7000 -13806.37 -13806.37 -13980.041 -13980.041 335.97724 335.97724 48168.975 48168.975 -2430.3981 -2430.3981 Loop time of 19.3531 on 1 procs for 1000 steps with 4000 atoms Performance: 4.464 ns/day, 5.376 hours/ns, 51.671 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.812 | 18.812 | 18.812 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099535 | 0.099535 | 0.099535 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36216 | 0.36216 | 0.36216 | 0.0 | 1.87 Other | | 0.07981 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514014 ave 514014 max 514014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514014 Ave neighs/atom = 128.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.326414972111, Press = 4.80421973241258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13806.37 -13806.37 -13980.041 -13980.041 335.97724 335.97724 48168.975 48168.975 -2430.3981 -2430.3981 8000 -13812.987 -13812.987 -13981.673 -13981.673 326.33455 326.33455 48096.963 48096.963 -664.1456 -664.1456 Loop time of 17.9736 on 1 procs for 1000 steps with 4000 atoms Performance: 4.807 ns/day, 4.993 hours/ns, 55.637 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.483 | 17.483 | 17.483 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039744 | 0.039744 | 0.039744 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43058 | 0.43058 | 0.43058 | 0.0 | 2.40 Other | | 0.01977 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512980 ave 512980 max 512980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512980 Ave neighs/atom = 128.245 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.261718085284, Press = -3.32533647611131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13812.987 -13812.987 -13981.673 -13981.673 326.33455 326.33455 48096.963 48096.963 -664.1456 -664.1456 9000 -13808.567 -13808.567 -13982.274 -13982.274 336.04907 336.04907 48094.144 48094.144 -634.80586 -634.80586 Loop time of 19.0823 on 1 procs for 1000 steps with 4000 atoms Performance: 4.528 ns/day, 5.301 hours/ns, 52.405 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.621 | 18.621 | 18.621 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064036 | 0.064036 | 0.064036 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3571 | 0.3571 | 0.3571 | 0.0 | 1.87 Other | | 0.03966 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513974 ave 513974 max 513974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513974 Ave neighs/atom = 128.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439482442347, Press = 2.23269394052456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13808.567 -13808.567 -13982.274 -13982.274 336.04907 336.04907 48094.144 48094.144 -634.80586 -634.80586 10000 -13811.134 -13811.134 -13982.246 -13982.246 331.02725 331.02725 48078.318 48078.318 -164.6447 -164.6447 Loop time of 19.1043 on 1 procs for 1000 steps with 4000 atoms Performance: 4.523 ns/day, 5.307 hours/ns, 52.344 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.589 | 18.589 | 18.589 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080246 | 0.080246 | 0.080246 | 0.0 | 0.42 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.37501 | 0.37501 | 0.37501 | 0.0 | 1.96 Other | | 0.05989 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513716 ave 513716 max 513716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513716 Ave neighs/atom = 128.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.636987062861, Press = 1.28723500033625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13811.134 -13811.134 -13982.246 -13982.246 331.02725 331.02725 48078.318 48078.318 -164.6447 -164.6447 11000 -13804.088 -13804.088 -13981.945 -13981.945 344.07655 344.07655 48100.739 48100.739 -654.36665 -654.36665 Loop time of 18.1684 on 1 procs for 1000 steps with 4000 atoms Performance: 4.756 ns/day, 5.047 hours/ns, 55.041 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.66 | 17.66 | 17.66 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039857 | 0.039857 | 0.039857 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40859 | 0.40859 | 0.40859 | 0.0 | 2.25 Other | | 0.06002 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514314 ave 514314 max 514314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514314 Ave neighs/atom = 128.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.844594552552, Press = -1.90134102186415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13804.088 -13804.088 -13981.945 -13981.945 344.07655 344.07655 48100.739 48100.739 -654.36665 -654.36665 12000 -13809.357 -13809.357 -13984.524 -13984.524 338.87268 338.87268 48002.345 48002.345 1827.3435 1827.3435 Loop time of 18.8541 on 1 procs for 1000 steps with 4000 atoms Performance: 4.583 ns/day, 5.237 hours/ns, 53.039 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.437 | 18.437 | 18.437 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099785 | 0.099785 | 0.099785 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29779 | 0.29779 | 0.29779 | 0.0 | 1.58 Other | | 0.01979 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514380 ave 514380 max 514380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514380 Ave neighs/atom = 128.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.88651570741, Press = -2.46470207344068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13809.357 -13809.357 -13984.524 -13984.524 338.87268 338.87268 48002.345 48002.345 1827.3435 1827.3435 13000 -13807.651 -13807.651 -13982.116 -13982.116 337.51503 337.51503 47993.662 47993.662 2234.9177 2234.9177 Loop time of 18.2842 on 1 procs for 1000 steps with 4000 atoms Performance: 4.725 ns/day, 5.079 hours/ns, 54.692 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.878 | 17.878 | 17.878 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0595 | 0.0595 | 0.0595 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28659 | 0.28659 | 0.28659 | 0.0 | 1.57 Other | | 0.05984 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516350 ave 516350 max 516350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516350 Ave neighs/atom = 129.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.904834831957, Press = 3.28638925798016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13807.651 -13807.651 -13982.116 -13982.116 337.51503 337.51503 47993.662 47993.662 2234.9177 2234.9177 14000 -13810.17 -13810.17 -13981.054 -13981.054 330.58703 330.58703 48032.534 48032.534 1154.7084 1154.7084 Loop time of 19.0211 on 1 procs for 1000 steps with 4000 atoms Performance: 4.542 ns/day, 5.284 hours/ns, 52.573 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.542 | 18.542 | 18.542 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080088 | 0.080088 | 0.080088 | 0.0 | 0.42 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33965 | 0.33965 | 0.33965 | 0.0 | 1.79 Other | | 0.05982 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515550 ave 515550 max 515550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515550 Ave neighs/atom = 128.887 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.866442449057, Press = 5.87279065305849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13810.17 -13810.17 -13981.054 -13981.054 330.58703 330.58703 48032.534 48032.534 1154.7084 1154.7084 15000 -13808.952 -13808.952 -13980.447 -13980.447 331.769 331.769 48054.689 48054.689 622.70194 622.70194 Loop time of 19.3821 on 1 procs for 1000 steps with 4000 atoms Performance: 4.458 ns/day, 5.384 hours/ns, 51.594 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.805 | 18.805 | 18.805 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12026 | 0.12026 | 0.12026 | 0.0 | 0.62 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.397 | 0.397 | 0.397 | 0.0 | 2.05 Other | | 0.06003 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514256 ave 514256 max 514256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514256 Ave neighs/atom = 128.564 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.910808621216, Press = 4.27460149158701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13808.952 -13808.952 -13980.447 -13980.447 331.769 331.769 48054.689 48054.689 622.70194 622.70194 16000 -13807.996 -13807.996 -13982.691 -13982.691 337.95809 337.95809 48092.645 48092.645 -520.23856 -520.23856 Loop time of 16.5663 on 1 procs for 1000 steps with 4000 atoms Performance: 5.215 ns/day, 4.602 hours/ns, 60.364 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.029 | 16.029 | 16.029 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059824 | 0.059824 | 0.059824 | 0.0 | 0.36 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43743 | 0.43743 | 0.43743 | 0.0 | 2.64 Other | | 0.04006 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514312 ave 514312 max 514312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514312 Ave neighs/atom = 128.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.907668189685, Press = 6.44606207820241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13807.996 -13807.996 -13982.691 -13982.691 337.95809 337.95809 48092.645 48092.645 -520.23856 -520.23856 17000 -13810.903 -13810.903 -13985.572 -13985.572 337.90962 337.90962 48109.993 48109.993 -1408.6773 -1408.6773 Loop time of 16.5035 on 1 procs for 1000 steps with 4000 atoms Performance: 5.235 ns/day, 4.584 hours/ns, 60.593 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.178 | 16.178 | 16.178 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059656 | 0.059656 | 0.059656 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.24591 | 0.24591 | 0.24591 | 0.0 | 1.49 Other | | 0.01968 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514308 ave 514308 max 514308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514308 Ave neighs/atom = 128.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.903513477938, Press = 4.88491487666205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13810.903 -13810.903 -13985.572 -13985.572 337.90962 337.90962 48109.993 48109.993 -1408.6773 -1408.6773 18000 -13811.045 -13811.045 -13982.275 -13982.275 331.2548 331.2548 48100.374 48100.374 -806.74094 -806.74094 Loop time of 17.8934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.829 ns/day, 4.970 hours/ns, 55.886 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.437 | 17.437 | 17.437 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099666 | 0.099666 | 0.099666 | 0.0 | 0.56 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31669 | 0.31669 | 0.31669 | 0.0 | 1.77 Other | | 0.03971 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514802 ave 514802 max 514802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514802 Ave neighs/atom = 128.701 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.841061350494, Press = 4.77718035409404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13811.045 -13811.045 -13982.275 -13982.275 331.2548 331.2548 48100.374 48100.374 -806.74094 -806.74094 19000 -13803.811 -13803.811 -13976.604 -13976.604 334.2782 334.2782 48112.668 48112.668 -460.19868 -460.19868 Loop time of 17.7361 on 1 procs for 1000 steps with 4000 atoms Performance: 4.871 ns/day, 4.927 hours/ns, 56.382 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.33 | 17.33 | 17.33 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059666 | 0.059666 | 0.059666 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32706 | 0.32706 | 0.32706 | 0.0 | 1.84 Other | | 0.01965 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514032 ave 514032 max 514032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514032 Ave neighs/atom = 128.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.900815204964, Press = 3.97871724818203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13803.811 -13803.811 -13976.604 -13976.604 334.2782 334.2782 48112.668 48112.668 -460.19868 -460.19868 20000 -13808.764 -13808.764 -13981.766 -13981.766 334.68437 334.68437 48160.928 48160.928 -2429.8659 -2429.8659 Loop time of 16.8235 on 1 procs for 1000 steps with 4000 atoms Performance: 5.136 ns/day, 4.673 hours/ns, 59.441 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.467 | 16.467 | 16.467 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060076 | 0.060076 | 0.060076 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27637 | 0.27637 | 0.27637 | 0.0 | 1.64 Other | | 0.01978 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513520 ave 513520 max 513520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513520 Ave neighs/atom = 128.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.894731489636, Press = 3.26149977389273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13808.764 -13808.764 -13981.766 -13981.766 334.68437 334.68437 48160.928 48160.928 -2429.8659 -2429.8659 21000 -13813.87 -13813.87 -13981.515 -13981.515 324.32077 324.32077 48110.487 48110.487 -1049.9646 -1049.9646 Loop time of 16.1908 on 1 procs for 1000 steps with 4000 atoms Performance: 5.336 ns/day, 4.497 hours/ns, 61.763 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.821 | 15.821 | 15.821 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040442 | 0.040442 | 0.040442 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26947 | 0.26947 | 0.26947 | 0.0 | 1.66 Other | | 0.06024 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512894 ave 512894 max 512894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512894 Ave neighs/atom = 128.224 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.875551135602, Press = 0.628641766731715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13813.87 -13813.87 -13981.515 -13981.515 324.32077 324.32077 48110.487 48110.487 -1049.9646 -1049.9646 22000 -13811.694 -13811.694 -13985.717 -13985.717 336.6594 336.6594 48104.535 48104.535 -1299.0182 -1299.0182 Loop time of 16.3999 on 1 procs for 1000 steps with 4000 atoms Performance: 5.268 ns/day, 4.556 hours/ns, 60.976 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.035 | 16.035 | 16.035 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07983 | 0.07983 | 0.07983 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24496 | 0.24496 | 0.24496 | 0.0 | 1.49 Other | | 0.03974 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514240 ave 514240 max 514240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514240 Ave neighs/atom = 128.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.812443587084, Press = 0.455701469010948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13811.694 -13811.694 -13985.717 -13985.717 336.6594 336.6594 48104.535 48104.535 -1299.0182 -1299.0182 23000 -13809.443 -13809.443 -13983.047 -13983.047 335.84761 335.84761 48079.331 48079.331 -243.88124 -243.88124 Loop time of 15.5839 on 1 procs for 1000 steps with 4000 atoms Performance: 5.544 ns/day, 4.329 hours/ns, 64.169 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.121 | 15.121 | 15.121 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099497 | 0.099497 | 0.099497 | 0.0 | 0.64 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30386 | 0.30386 | 0.30386 | 0.0 | 1.95 Other | | 0.05949 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514092 ave 514092 max 514092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514092 Ave neighs/atom = 128.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.808869371554, Press = -0.861491126867495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13809.443 -13809.443 -13983.047 -13983.047 335.84761 335.84761 48079.331 48079.331 -243.88124 -243.88124 24000 -13806.791 -13806.791 -13979.248 -13979.248 333.62921 333.62921 48077.667 48077.667 176.54869 176.54869 Loop time of 13.2264 on 1 procs for 1000 steps with 4000 atoms Performance: 6.532 ns/day, 3.674 hours/ns, 75.607 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.787 | 12.787 | 12.787 | 0.0 | 96.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074041 | 0.074041 | 0.074041 | 0.0 | 0.56 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30556 | 0.30556 | 0.30556 | 0.0 | 2.31 Other | | 0.05965 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514474 ave 514474 max 514474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514474 Ave neighs/atom = 128.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.79142795536, Press = 1.184210928684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13806.791 -13806.791 -13979.248 -13979.248 333.62921 333.62921 48077.667 48077.667 176.54869 176.54869 25000 -13808.725 -13808.725 -13981.35 -13981.35 333.95559 333.95559 48075.595 48075.595 -10.446367 -10.446367 Loop time of 12.556 on 1 procs for 1000 steps with 4000 atoms Performance: 6.881 ns/day, 3.488 hours/ns, 79.643 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.273 | 12.273 | 12.273 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039318 | 0.039318 | 0.039318 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.20572 | 0.20572 | 0.20572 | 0.0 | 1.64 Other | | 0.03787 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513214 ave 513214 max 513214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513214 Ave neighs/atom = 128.304 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.871207311196, Press = 0.445637120827683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13808.725 -13808.725 -13981.35 -13981.35 333.95559 333.95559 48075.595 48075.595 -10.446367 -10.446367 26000 -13809.347 -13809.347 -13981.943 -13981.943 333.89719 333.89719 48076.561 48076.561 -46.891869 -46.891869 Loop time of 13.4895 on 1 procs for 1000 steps with 4000 atoms Performance: 6.405 ns/day, 3.747 hours/ns, 74.132 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.14 | 13.14 | 13.14 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042988 | 0.042988 | 0.042988 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24667 | 0.24667 | 0.24667 | 0.0 | 1.83 Other | | 0.05977 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513956 ave 513956 max 513956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513956 Ave neighs/atom = 128.489 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.768303288116, Press = 1.29102661747557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13809.347 -13809.347 -13981.943 -13981.943 333.89719 333.89719 48076.561 48076.561 -46.891869 -46.891869 27000 -13813.356 -13813.356 -13981.117 -13981.117 324.54444 324.54444 48080.719 48080.719 -230.06119 -230.06119 Loop time of 15.1534 on 1 procs for 1000 steps with 4000 atoms Performance: 5.702 ns/day, 4.209 hours/ns, 65.992 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.806 | 14.806 | 14.806 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040611 | 0.040611 | 0.040611 | 0.0 | 0.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.26654 | 0.26654 | 0.26654 | 0.0 | 1.76 Other | | 0.03985 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514322 ave 514322 max 514322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514322 Ave neighs/atom = 128.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.727174901984, Press = 0.50248238299951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13813.356 -13813.356 -13981.117 -13981.117 324.54444 324.54444 48080.719 48080.719 -230.06119 -230.06119 28000 -13813.334 -13813.334 -13984.329 -13984.329 330.80253 330.80253 48065.29 48065.29 -96.072897 -96.072897 Loop time of 15.1049 on 1 procs for 1000 steps with 4000 atoms Performance: 5.720 ns/day, 4.196 hours/ns, 66.204 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.731 | 14.731 | 14.731 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059983 | 0.059983 | 0.059983 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27418 | 0.27418 | 0.27418 | 0.0 | 1.82 Other | | 0.04001 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513928 ave 513928 max 513928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513928 Ave neighs/atom = 128.482 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.603544669433, Press = 0.890763411768443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13813.334 -13813.334 -13984.329 -13984.329 330.80253 330.80253 48065.29 48065.29 -96.072897 -96.072897 29000 -13808.521 -13808.521 -13979.911 -13979.911 331.56628 331.56628 48068.786 48068.786 314.32171 314.32171 Loop time of 14.5443 on 1 procs for 1000 steps with 4000 atoms Performance: 5.940 ns/day, 4.040 hours/ns, 68.755 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.16 | 14.16 | 14.16 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079849 | 0.079849 | 0.079849 | 0.0 | 0.55 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28515 | 0.28515 | 0.28515 | 0.0 | 1.96 Other | | 0.01971 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514570 ave 514570 max 514570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514570 Ave neighs/atom = 128.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.525709947459, Press = 1.06392552031007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13808.521 -13808.521 -13979.911 -13979.911 331.56628 331.56628 48068.786 48068.786 314.32171 314.32171 30000 -13811.06 -13811.06 -13983.264 -13983.264 333.13959 333.13959 48086.432 48086.432 -534.1783 -534.1783 Loop time of 17.0765 on 1 procs for 1000 steps with 4000 atoms Performance: 5.060 ns/day, 4.743 hours/ns, 58.560 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.65 | 16.65 | 16.65 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059834 | 0.059834 | 0.059834 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34683 | 0.34683 | 0.34683 | 0.0 | 2.03 Other | | 0.01983 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513914 ave 513914 max 513914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513914 Ave neighs/atom = 128.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.490327400936, Press = 2.4343945332588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13811.06 -13811.06 -13983.264 -13983.264 333.13959 333.13959 48086.432 48086.432 -534.1783 -534.1783 31000 -13804.067 -13804.067 -13979.807 -13979.807 339.98108 339.98108 48146.045 48146.045 -1687.4397 -1687.4397 Loop time of 17.4111 on 1 procs for 1000 steps with 4000 atoms Performance: 4.962 ns/day, 4.836 hours/ns, 57.435 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.863 | 16.863 | 16.863 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12003 | 0.12003 | 0.12003 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40847 | 0.40847 | 0.40847 | 0.0 | 2.35 Other | | 0.01965 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514178 ave 514178 max 514178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514178 Ave neighs/atom = 128.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.52388846168, Press = 1.76638602875872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13804.067 -13804.067 -13979.807 -13979.807 339.98108 339.98108 48146.045 48146.045 -1687.4397 -1687.4397 32000 -13810.904 -13810.904 -13981.028 -13981.028 329.11641 329.11641 48113.254 48113.254 -1067.8935 -1067.8935 Loop time of 14.3031 on 1 procs for 1000 steps with 4000 atoms Performance: 6.041 ns/day, 3.973 hours/ns, 69.915 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.932 | 13.932 | 13.932 | 0.0 | 97.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081533 | 0.081533 | 0.081533 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27013 | 0.27013 | 0.27013 | 0.0 | 1.89 Other | | 0.01969 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513314 ave 513314 max 513314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513314 Ave neighs/atom = 128.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.489700684088, Press = 0.212079934029294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13810.904 -13810.904 -13981.028 -13981.028 329.11641 329.11641 48113.254 48113.254 -1067.8935 -1067.8935 33000 -13811.774 -13811.774 -13980.418 -13980.418 326.25508 326.25508 48116.651 48116.651 -1065.1567 -1065.1567 Loop time of 13.9682 on 1 procs for 1000 steps with 4000 atoms Performance: 6.185 ns/day, 3.880 hours/ns, 71.591 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.602 | 13.602 | 13.602 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039861 | 0.039861 | 0.039861 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30672 | 0.30672 | 0.30672 | 0.0 | 2.20 Other | | 0.01978 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513808 ave 513808 max 513808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513808 Ave neighs/atom = 128.452 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.440893590527, Press = -1.72164191230969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13811.774 -13811.774 -13980.418 -13980.418 326.25508 326.25508 48116.651 48116.651 -1065.1567 -1065.1567 34000 -13804.58 -13804.58 -13979.272 -13979.272 337.95487 337.95487 48069.077 48069.077 480.35034 480.35034 Loop time of 13.4831 on 1 procs for 1000 steps with 4000 atoms Performance: 6.408 ns/day, 3.745 hours/ns, 74.167 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.088 | 13.088 | 13.088 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.82 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.24478 | 0.24478 | 0.24478 | 0.0 | 1.82 Other | | 0.03973 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513676 ave 513676 max 513676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513676 Ave neighs/atom = 128.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.382690844913, Press = -2.02097537442403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13804.58 -13804.58 -13979.272 -13979.272 337.95487 337.95487 48069.077 48069.077 480.35034 480.35034 35000 -13811.23 -13811.23 -13984.561 -13984.561 335.31958 335.31958 48057.294 48057.294 154.21933 154.21933 Loop time of 13.0786 on 1 procs for 1000 steps with 4000 atoms Performance: 6.606 ns/day, 3.633 hours/ns, 76.461 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.801 | 12.801 | 12.801 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050741 | 0.050741 | 0.050741 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2072 | 0.2072 | 0.2072 | 0.0 | 1.58 Other | | 0.01963 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513950 ave 513950 max 513950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513950 Ave neighs/atom = 128.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.430818576225, Press = 0.0959090890394967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13811.23 -13811.23 -13984.561 -13984.561 335.31958 335.31958 48057.294 48057.294 154.21933 154.21933 36000 -13804.729 -13804.729 -13981.997 -13981.997 342.9364 342.9364 48055.212 48055.212 633.59627 633.59627 Loop time of 14.6745 on 1 procs for 1000 steps with 4000 atoms Performance: 5.888 ns/day, 4.076 hours/ns, 68.145 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.286 | 14.286 | 14.286 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079617 | 0.079617 | 0.079617 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28865 | 0.28865 | 0.28865 | 0.0 | 1.97 Other | | 0.01975 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514748 ave 514748 max 514748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514748 Ave neighs/atom = 128.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.478699101254, Press = 0.258585514159311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13804.729 -13804.729 -13981.997 -13981.997 342.9364 342.9364 48055.212 48055.212 633.59627 633.59627 37000 -13811.845 -13811.845 -13983.552 -13983.552 332.17959 332.17959 48039.568 48039.568 841.30052 841.30052 Loop time of 14.854 on 1 procs for 1000 steps with 4000 atoms Performance: 5.817 ns/day, 4.126 hours/ns, 67.322 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.466 | 14.466 | 14.466 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079478 | 0.079478 | 0.079478 | 0.0 | 0.54 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28863 | 0.28863 | 0.28863 | 0.0 | 1.94 Other | | 0.01989 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514684 ave 514684 max 514684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514684 Ave neighs/atom = 128.671 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.526048891084, Press = 0.77249981421184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13811.845 -13811.845 -13983.552 -13983.552 332.17959 332.17959 48039.568 48039.568 841.30052 841.30052 38000 -13806.983 -13806.983 -13982.09 -13982.09 338.75708 338.75708 48064.6 48064.6 325.21298 325.21298 Loop time of 13.9993 on 1 procs for 1000 steps with 4000 atoms Performance: 6.172 ns/day, 3.889 hours/ns, 71.432 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.673 | 13.673 | 13.673 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040124 | 0.040124 | 0.040124 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26612 | 0.26612 | 0.26612 | 0.0 | 1.90 Other | | 0.01996 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515332 ave 515332 max 515332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515332 Ave neighs/atom = 128.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.533356700324, Press = 1.39454006446921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13806.983 -13806.983 -13982.09 -13982.09 338.75708 338.75708 48064.6 48064.6 325.21298 325.21298 39000 -13809.064 -13809.064 -13981.554 -13981.554 333.69327 333.69327 48070.147 48070.147 159.2053 159.2053 Loop time of 13.6417 on 1 procs for 1000 steps with 4000 atoms Performance: 6.334 ns/day, 3.789 hours/ns, 73.304 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.247 | 13.247 | 13.247 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060038 | 0.060038 | 0.060038 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31496 | 0.31496 | 0.31496 | 0.0 | 2.31 Other | | 0.01989 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514556 ave 514556 max 514556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514556 Ave neighs/atom = 128.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.556850452928, Press = 2.08637230136325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13809.064 -13809.064 -13981.554 -13981.554 333.69327 333.69327 48070.147 48070.147 159.2053 159.2053 40000 -13804.799 -13804.799 -13977.907 -13977.907 334.88968 334.88968 48097.315 48097.315 -174.29571 -174.29571 Loop time of 12.1602 on 1 procs for 1000 steps with 4000 atoms Performance: 7.105 ns/day, 3.378 hours/ns, 82.235 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.752 | 11.752 | 11.752 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079587 | 0.079587 | 0.079587 | 0.0 | 0.65 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30875 | 0.30875 | 0.30875 | 0.0 | 2.54 Other | | 0.02016 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514462 ave 514462 max 514462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514462 Ave neighs/atom = 128.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.594349332276, Press = 2.49334107061631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13804.799 -13804.799 -13977.907 -13977.907 334.88968 334.88968 48097.315 48097.315 -174.29571 -174.29571 41000 -13813.223 -13813.223 -13980.759 -13980.759 324.11122 324.11122 48108.217 48108.217 -966.51262 -966.51262 Loop time of 13.5636 on 1 procs for 1000 steps with 4000 atoms Performance: 6.370 ns/day, 3.768 hours/ns, 73.727 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.239 | 13.239 | 13.239 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059626 | 0.059626 | 0.059626 | 0.0 | 0.44 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.24461 | 0.24461 | 0.24461 | 0.0 | 1.80 Other | | 0.01987 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513936 ave 513936 max 513936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513936 Ave neighs/atom = 128.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.609273367657, Press = 1.7751308226959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13813.223 -13813.223 -13980.759 -13980.759 324.11122 324.11122 48108.217 48108.217 -966.51262 -966.51262 42000 -13804.562 -13804.562 -13978.694 -13978.694 336.8705 336.8705 48119.063 48119.063 -839.41655 -839.41655 Loop time of 11.0321 on 1 procs for 1000 steps with 4000 atoms Performance: 7.832 ns/day, 3.064 hours/ns, 90.644 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.767 | 10.767 | 10.767 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03966 | 0.03966 | 0.03966 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2051 | 0.2051 | 0.2051 | 0.0 | 1.86 Other | | 0.02005 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513326 ave 513326 max 513326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513326 Ave neighs/atom = 128.332 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.64695150735, Press = 0.530618663248117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13804.562 -13804.562 -13978.694 -13978.694 336.8705 336.8705 48119.063 48119.063 -839.41655 -839.41655 43000 -13812.709 -13812.709 -13983.473 -13983.473 330.35346 330.35346 48087.467 48087.467 -510.06404 -510.06404 Loop time of 11.5344 on 1 procs for 1000 steps with 4000 atoms Performance: 7.491 ns/day, 3.204 hours/ns, 86.697 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.212 | 11.212 | 11.212 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039464 | 0.039464 | 0.039464 | 0.0 | 0.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26331 | 0.26331 | 0.26331 | 0.0 | 2.28 Other | | 0.01993 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513404 ave 513404 max 513404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513404 Ave neighs/atom = 128.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.658586734538, Press = -0.226218463438462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13812.709 -13812.709 -13983.473 -13983.473 330.35346 330.35346 48087.467 48087.467 -510.06404 -510.06404 44000 -13805.176 -13805.176 -13981.2 -13981.2 340.53083 340.53083 48071.266 48071.266 226.40163 226.40163 Loop time of 11.6202 on 1 procs for 1000 steps with 4000 atoms Performance: 7.435 ns/day, 3.228 hours/ns, 86.057 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.336 | 11.336 | 11.336 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059595 | 0.059595 | 0.059595 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20456 | 0.20456 | 0.20456 | 0.0 | 1.76 Other | | 0.01966 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515034 ave 515034 max 515034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515034 Ave neighs/atom = 128.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.668427747346, Press = -0.202991802095978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13805.176 -13805.176 -13981.2 -13981.2 340.53083 340.53083 48071.266 48071.266 226.40163 226.40163 45000 -13806.953 -13806.953 -13981.867 -13981.867 338.383 338.383 48053.171 48053.171 625.23309 625.23309 Loop time of 11.3051 on 1 procs for 1000 steps with 4000 atoms Performance: 7.643 ns/day, 3.140 hours/ns, 88.456 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.063 | 11.063 | 11.063 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039849 | 0.039849 | 0.039849 | 0.0 | 0.35 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18294 | 0.18294 | 0.18294 | 0.0 | 1.62 Other | | 0.01929 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514526 ave 514526 max 514526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514526 Ave neighs/atom = 128.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.665645862179, Press = 0.341704123432535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13806.953 -13806.953 -13981.867 -13981.867 338.383 338.383 48053.171 48053.171 625.23309 625.23309 46000 -13812.236 -13812.236 -13984.973 -13984.973 334.17202 334.17202 48032.645 48032.645 783.70916 783.70916 Loop time of 11.4407 on 1 procs for 1000 steps with 4000 atoms Performance: 7.552 ns/day, 3.178 hours/ns, 87.408 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.159 | 11.159 | 11.159 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039553 | 0.039553 | 0.039553 | 0.0 | 0.35 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22329 | 0.22329 | 0.22329 | 0.0 | 1.95 Other | | 0.01922 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514582 ave 514582 max 514582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514582 Ave neighs/atom = 128.645 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.697577592174, Press = 0.344633963962581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13812.236 -13812.236 -13984.973 -13984.973 334.17202 334.17202 48032.645 48032.645 783.70916 783.70916 47000 -13806.215 -13806.215 -13982.228 -13982.228 340.50956 340.50956 48051.365 48051.365 707.65931 707.65931 Loop time of 11.4796 on 1 procs for 1000 steps with 4000 atoms Performance: 7.526 ns/day, 3.189 hours/ns, 87.111 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.167 | 11.167 | 11.167 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 0.34 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22348 | 0.22348 | 0.22348 | 0.0 | 1.95 Other | | 0.04943 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514920 ave 514920 max 514920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514920 Ave neighs/atom = 128.73 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.649548663213, Press = 0.652150012761417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13806.215 -13806.215 -13982.228 -13982.228 340.50956 340.50956 48051.365 48051.365 707.65931 707.65931 48000 -13812.217 -13812.217 -13980.871 -13980.871 326.27248 326.27248 48034.827 48034.827 1201.8641 1201.8641 Loop time of 10.3886 on 1 procs for 1000 steps with 4000 atoms Performance: 8.317 ns/day, 2.886 hours/ns, 96.259 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.126 | 10.126 | 10.126 | 0.0 | 97.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039639 | 0.039639 | 0.039639 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16315 | 0.16315 | 0.16315 | 0.0 | 1.57 Other | | 0.05956 | | | 0.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514998 ave 514998 max 514998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514998 Ave neighs/atom = 128.75 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.653039446764, Press = 1.6565164516404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13812.217 -13812.217 -13980.871 -13980.871 326.27248 326.27248 48034.827 48034.827 1201.8641 1201.8641 49000 -13812.474 -13812.474 -13984.428 -13984.428 332.65703 332.65703 48069.726 48069.726 -177.08977 -177.08977 Loop time of 9.87803 on 1 procs for 1000 steps with 4000 atoms Performance: 8.747 ns/day, 2.744 hours/ns, 101.235 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5964 | 9.5964 | 9.5964 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039344 | 0.039344 | 0.039344 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22276 | 0.22276 | 0.22276 | 0.0 | 2.26 Other | | 0.0195 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515612 ave 515612 max 515612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515612 Ave neighs/atom = 128.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.645038484949, Press = 1.90578872696826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13812.474 -13812.474 -13984.428 -13984.428 332.65703 332.65703 48069.726 48069.726 -177.08977 -177.08977 50000 -13805.576 -13805.576 -13978.121 -13978.121 333.7998 333.7998 48122.247 48122.247 -883.69952 -883.69952 Loop time of 10.7713 on 1 procs for 1000 steps with 4000 atoms Performance: 8.021 ns/day, 2.992 hours/ns, 92.839 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.448 | 10.448 | 10.448 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060137 | 0.060137 | 0.060137 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2434 | 0.2434 | 0.2434 | 0.0 | 2.26 Other | | 0.01996 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514976 ave 514976 max 514976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514976 Ave neighs/atom = 128.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.656071058483, Press = 1.15883321842098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13805.576 -13805.576 -13978.121 -13978.121 333.7998 333.7998 48122.247 48122.247 -883.69952 -883.69952 51000 -13809.674 -13809.674 -13979.08 -13979.08 327.72702 327.72702 48090.87 48090.87 -217.08203 -217.08203 Loop time of 9.65132 on 1 procs for 1000 steps with 4000 atoms Performance: 8.952 ns/day, 2.681 hours/ns, 103.613 timesteps/s 90.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3896 | 9.3896 | 9.3896 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039408 | 0.039408 | 0.039408 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18296 | 0.18296 | 0.18296 | 0.0 | 1.90 Other | | 0.0393 | | | 0.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513540 ave 513540 max 513540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513540 Ave neighs/atom = 128.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.641892469968, Press = 0.416180398677679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13809.674 -13809.674 -13979.08 -13979.08 327.72702 327.72702 48090.87 48090.87 -217.08203 -217.08203 52000 -13811.893 -13811.893 -13980.259 -13980.259 325.71666 325.71666 48080.448 48080.448 6.2066873 6.2066873 Loop time of 9.77687 on 1 procs for 1000 steps with 4000 atoms Performance: 8.837 ns/day, 2.716 hours/ns, 102.282 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5122 | 9.5122 | 9.5122 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040749 | 0.040749 | 0.040749 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20421 | 0.20421 | 0.20421 | 0.0 | 2.09 Other | | 0.01967 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514042 ave 514042 max 514042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514042 Ave neighs/atom = 128.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.632001637311, Press = 0.121619397572795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13811.893 -13811.893 -13980.259 -13980.259 325.71666 325.71666 48080.448 48080.448 6.2066873 6.2066873 53000 -13806.78 -13806.78 -13980.73 -13980.73 336.51775 336.51775 48112.145 48112.145 -878.05851 -878.05851 Loop time of 9.05176 on 1 procs for 1000 steps with 4000 atoms Performance: 9.545 ns/day, 2.514 hours/ns, 110.476 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8272 | 8.8272 | 8.8272 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040512 | 0.040512 | 0.040512 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16422 | 0.16422 | 0.16422 | 0.0 | 1.81 Other | | 0.01982 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514138 ave 514138 max 514138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514138 Ave neighs/atom = 128.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.669459208335, Press = 0.239384355682164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13806.78 -13806.78 -13980.73 -13980.73 336.51775 336.51775 48112.145 48112.145 -878.05851 -878.05851 54000 -13805.927 -13805.927 -13981.252 -13981.252 339.17762 339.17762 48125.041 48125.041 -1268.4703 -1268.4703 Loop time of 8.91146 on 1 procs for 1000 steps with 4000 atoms Performance: 9.695 ns/day, 2.475 hours/ns, 112.215 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6887 | 8.6887 | 8.6887 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040259 | 0.040259 | 0.040259 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16288 | 0.16288 | 0.16288 | 0.0 | 1.83 Other | | 0.01963 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513684 ave 513684 max 513684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513684 Ave neighs/atom = 128.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.678649992153, Press = -0.6741266925125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13805.927 -13805.927 -13981.252 -13981.252 339.17762 339.17762 48125.041 48125.041 -1268.4703 -1268.4703 55000 -13808.172 -13808.172 -13984.181 -13984.181 340.5007 340.5007 48065.851 48065.851 33.813358 33.813358 Loop time of 8.82413 on 1 procs for 1000 steps with 4000 atoms Performance: 9.791 ns/day, 2.451 hours/ns, 113.326 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6037 | 8.6037 | 8.6037 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039601 | 0.039601 | 0.039601 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16127 | 0.16127 | 0.16127 | 0.0 | 1.83 Other | | 0.01957 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513838 ave 513838 max 513838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513838 Ave neighs/atom = 128.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.659693084402, Press = -1.36070497876824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13808.172 -13808.172 -13984.181 -13984.181 340.5007 340.5007 48065.851 48065.851 33.813358 33.813358 56000 -13812.949 -13812.949 -13983.616 -13983.616 330.16754 330.16754 48007.223 48007.223 1684.0256 1684.0256 Loop time of 8.89542 on 1 procs for 1000 steps with 4000 atoms Performance: 9.713 ns/day, 2.471 hours/ns, 112.417 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6723 | 8.6723 | 8.6723 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039909 | 0.039909 | 0.039909 | 0.0 | 0.45 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.16342 | 0.16342 | 0.16342 | 0.0 | 1.84 Other | | 0.01977 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514870 ave 514870 max 514870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514870 Ave neighs/atom = 128.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.670058029334, Press = -0.579813643690173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13812.949 -13812.949 -13983.616 -13983.616 330.16754 330.16754 48007.223 48007.223 1684.0256 1684.0256 57000 -13809.049 -13809.049 -13983.836 -13983.836 338.1377 338.1377 48022.039 48022.039 1318.9948 1318.9948 Loop time of 8.73073 on 1 procs for 1000 steps with 4000 atoms Performance: 9.896 ns/day, 2.425 hours/ns, 114.538 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5119 | 8.5119 | 8.5119 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039538 | 0.039538 | 0.039538 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15995 | 0.15995 | 0.15995 | 0.0 | 1.83 Other | | 0.01929 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516226 ave 516226 max 516226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516226 Ave neighs/atom = 129.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.647111499799, Press = 0.543379572701845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13809.049 -13809.049 -13983.836 -13983.836 338.1377 338.1377 48022.039 48022.039 1318.9948 1318.9948 58000 -13809.283 -13809.283 -13983.524 -13983.524 337.07978 337.07978 48031.659 48031.659 1068.6412 1068.6412 Loop time of 8.90213 on 1 procs for 1000 steps with 4000 atoms Performance: 9.706 ns/day, 2.473 hours/ns, 112.333 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6793 | 8.6793 | 8.6793 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039958 | 0.039958 | 0.039958 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16325 | 0.16325 | 0.16325 | 0.0 | 1.83 Other | | 0.01958 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515446 ave 515446 max 515446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515446 Ave neighs/atom = 128.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.625744783466, Press = 0.560953317527716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13809.283 -13809.283 -13983.524 -13983.524 337.07978 337.07978 48031.659 48031.659 1068.6412 1068.6412 59000 -13809.149 -13809.149 -13982.423 -13982.423 335.21087 335.21087 48058.817 48058.817 390.85438 390.85438 Loop time of 8.90906 on 1 procs for 1000 steps with 4000 atoms Performance: 9.698 ns/day, 2.475 hours/ns, 112.245 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6863 | 8.6863 | 8.6863 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039577 | 0.039577 | 0.039577 | 0.0 | 0.44 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16357 | 0.16357 | 0.16357 | 0.0 | 1.84 Other | | 0.01963 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515412 ave 515412 max 515412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515412 Ave neighs/atom = 128.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.622931704906, Press = 0.814965389299792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13809.149 -13809.149 -13982.423 -13982.423 335.21087 335.21087 48058.817 48058.817 390.85438 390.85438 60000 -13810.33 -13810.33 -13978.094 -13978.094 324.55081 324.55081 48065.345 48065.345 528.19127 528.19127 Loop time of 8.86416 on 1 procs for 1000 steps with 4000 atoms Performance: 9.747 ns/day, 2.462 hours/ns, 112.814 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.641 | 8.641 | 8.641 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040237 | 0.040237 | 0.040237 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16337 | 0.16337 | 0.16337 | 0.0 | 1.84 Other | | 0.01955 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514900 ave 514900 max 514900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514900 Ave neighs/atom = 128.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.61999280983, Press = 0.787604981882673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13810.33 -13810.33 -13978.094 -13978.094 324.55081 324.55081 48065.345 48065.345 528.19127 528.19127 61000 -13807.199 -13807.199 -13978.207 -13978.207 330.82481 330.82481 48105.906 48105.906 -557.9224 -557.9224 Loop time of 8.87917 on 1 procs for 1000 steps with 4000 atoms Performance: 9.731 ns/day, 2.466 hours/ns, 112.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6559 | 8.6559 | 8.6559 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040139 | 0.040139 | 0.040139 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16302 | 0.16302 | 0.16302 | 0.0 | 1.84 Other | | 0.02006 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513758 ave 513758 max 513758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513758 Ave neighs/atom = 128.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.624075992268, Press = 1.10855809896253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13807.199 -13807.199 -13978.207 -13978.207 330.82481 330.82481 48105.906 48105.906 -557.9224 -557.9224 62000 -13811.064 -13811.064 -13981.018 -13981.018 328.78837 328.78837 48140.777 48140.777 -1734.0807 -1734.0807 Loop time of 8.69336 on 1 procs for 1000 steps with 4000 atoms Performance: 9.939 ns/day, 2.415 hours/ns, 115.030 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4759 | 8.4759 | 8.4759 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038879 | 0.038879 | 0.038879 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15939 | 0.15939 | 0.15939 | 0.0 | 1.83 Other | | 0.0192 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512950 ave 512950 max 512950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512950 Ave neighs/atom = 128.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.643853180316, Press = 0.781639749422505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13811.064 -13811.064 -13981.018 -13981.018 328.78837 328.78837 48140.777 48140.777 -1734.0807 -1734.0807 63000 -13808.66 -13808.66 -13981.096 -13981.096 333.58941 333.58941 48130.045 48130.045 -1462.5733 -1462.5733 Loop time of 12.164 on 1 procs for 1000 steps with 4000 atoms Performance: 7.103 ns/day, 3.379 hours/ns, 82.210 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.858 | 11.858 | 11.858 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059418 | 0.059418 | 0.059418 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.2272 | 0.2272 | 0.2272 | 0.0 | 1.87 Other | | 0.01973 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514012 ave 514012 max 514012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514012 Ave neighs/atom = 128.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.632090665116, Press = -0.24332812064368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13808.66 -13808.66 -13981.096 -13981.096 333.58941 333.58941 48130.045 48130.045 -1462.5733 -1462.5733 64000 -13810.369 -13810.369 -13983.943 -13983.943 335.79137 335.79137 48077.823 48077.823 -288.19613 -288.19613 Loop time of 13.429 on 1 procs for 1000 steps with 4000 atoms Performance: 6.434 ns/day, 3.730 hours/ns, 74.466 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.123 | 13.123 | 13.123 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039669 | 0.039669 | 0.039669 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24664 | 0.24664 | 0.24664 | 0.0 | 1.84 Other | | 0.01978 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513468 ave 513468 max 513468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513468 Ave neighs/atom = 128.367 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.666555216962, Press = -0.175419448299693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13810.369 -13810.369 -13983.943 -13983.943 335.79137 335.79137 48077.823 48077.823 -288.19613 -288.19613 65000 -13807.923 -13807.923 -13976.1 -13976.1 325.34943 325.34943 48050.144 48050.144 1257.8688 1257.8688 Loop time of 16.4177 on 1 procs for 1000 steps with 4000 atoms Performance: 5.263 ns/day, 4.560 hours/ns, 60.910 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.934 | 15.934 | 15.934 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07927 | 0.07927 | 0.07927 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34504 | 0.34504 | 0.34504 | 0.0 | 2.10 Other | | 0.05947 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514698 ave 514698 max 514698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514698 Ave neighs/atom = 128.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.639213214075, Press = -0.174539404393779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13807.923 -13807.923 -13976.1 -13976.1 325.34943 325.34943 48050.144 48050.144 1257.8688 1257.8688 66000 -13817.322 -13817.322 -13987.592 -13987.592 329.39949 329.39949 48012.725 48012.725 1080.3937 1080.3937 Loop time of 17.3488 on 1 procs for 1000 steps with 4000 atoms Performance: 4.980 ns/day, 4.819 hours/ns, 57.641 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.943 | 16.943 | 16.943 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10014 | 0.10014 | 0.10014 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26561 | 0.26561 | 0.26561 | 0.0 | 1.53 Other | | 0.03981 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514300 ave 514300 max 514300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514300 Ave neighs/atom = 128.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.612723775145, Press = 0.0975101308804299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13817.322 -13817.322 -13987.592 -13987.592 329.39949 329.39949 48012.725 48012.725 1080.3937 1080.3937 67000 -13805.7 -13805.7 -13981.549 -13981.549 340.19338 340.19338 48041.112 48041.112 1056.2786 1056.2786 Loop time of 13.4787 on 1 procs for 1000 steps with 4000 atoms Performance: 6.410 ns/day, 3.744 hours/ns, 74.191 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.164 | 13.164 | 13.164 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059493 | 0.059493 | 0.059493 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23543 | 0.23543 | 0.23543 | 0.0 | 1.75 Other | | 0.01961 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516668 ave 516668 max 516668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516668 Ave neighs/atom = 129.167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.587764406366, Press = 0.860838132536983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13805.7 -13805.7 -13981.549 -13981.549 340.19338 340.19338 48041.112 48041.112 1056.2786 1056.2786 68000 -13813.957 -13813.957 -13983.836 -13983.836 328.6421 328.6421 48015.809 48015.809 1424.1168 1424.1168 Loop time of 16.4271 on 1 procs for 1000 steps with 4000 atoms Performance: 5.260 ns/day, 4.563 hours/ns, 60.875 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.922 | 15.922 | 15.922 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059212 | 0.059212 | 0.059212 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.406 | 0.406 | 0.406 | 0.0 | 2.47 Other | | 0.03982 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514942 ave 514942 max 514942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514942 Ave neighs/atom = 128.736 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.565733290492, Press = 1.59909772498467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13813.957 -13813.957 -13983.836 -13983.836 328.6421 328.6421 48015.809 48015.809 1424.1168 1424.1168 69000 -13810.81 -13810.81 -13986.327 -13986.327 339.54916 339.54916 48089.72 48089.72 -835.54603 -835.54603 Loop time of 16.5691 on 1 procs for 1000 steps with 4000 atoms Performance: 5.215 ns/day, 4.603 hours/ns, 60.353 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.146 | 16.146 | 16.146 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098886 | 0.098886 | 0.098886 | 0.0 | 0.60 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28478 | 0.28478 | 0.28478 | 0.0 | 1.72 Other | | 0.03938 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515518 ave 515518 max 515518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515518 Ave neighs/atom = 128.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.570846316509, Press = 1.31235840499329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13810.81 -13810.81 -13986.327 -13986.327 339.54916 339.54916 48089.72 48089.72 -835.54603 -835.54603 70000 -13805.265 -13805.265 -13980.536 -13980.536 339.07283 339.07283 48113.609 48113.609 -848.8638 -848.8638 Loop time of 16.6986 on 1 procs for 1000 steps with 4000 atoms Performance: 5.174 ns/day, 4.639 hours/ns, 59.885 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.173 | 16.173 | 16.173 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079362 | 0.079362 | 0.079362 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40655 | 0.40655 | 0.40655 | 0.0 | 2.43 Other | | 0.03984 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515204 ave 515204 max 515204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515204 Ave neighs/atom = 128.801 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.574948509962, Press = 0.651813446554848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13805.265 -13805.265 -13980.536 -13980.536 339.07283 339.07283 48113.609 48113.609 -848.8638 -848.8638 71000 -13810.051 -13810.051 -13981.948 -13981.948 332.54595 332.54595 48071.368 48071.368 67.265316 67.265316 Loop time of 16.0175 on 1 procs for 1000 steps with 4000 atoms Performance: 5.394 ns/day, 4.449 hours/ns, 62.432 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.61 | 15.61 | 15.61 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099368 | 0.099368 | 0.099368 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26807 | 0.26807 | 0.26807 | 0.0 | 1.67 Other | | 0.0399 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514150 ave 514150 max 514150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514150 Ave neighs/atom = 128.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.605692766712, Press = 0.352579324581211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13810.051 -13810.051 -13981.948 -13981.948 332.54595 332.54595 48071.368 48071.368 67.265316 67.265316 72000 -13807.971 -13807.971 -13979.775 -13979.775 332.36534 332.36534 48105.883 48105.883 -647.64564 -647.64564 Loop time of 15.2696 on 1 procs for 1000 steps with 4000 atoms Performance: 5.658 ns/day, 4.242 hours/ns, 65.489 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.923 | 14.923 | 14.923 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059612 | 0.059612 | 0.059612 | 0.0 | 0.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.21837 | 0.21837 | 0.21837 | 0.0 | 1.43 Other | | 0.06861 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514702 ave 514702 max 514702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514702 Ave neighs/atom = 128.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.600391848907, Press = 0.349982894166559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13807.971 -13807.971 -13979.775 -13979.775 332.36534 332.36534 48105.883 48105.883 -647.64564 -647.64564 73000 -13811.547 -13811.547 -13982.258 -13982.258 330.25248 330.25248 48084.148 48084.148 -397.90067 -397.90067 Loop time of 16.6465 on 1 procs for 1000 steps with 4000 atoms Performance: 5.190 ns/day, 4.624 hours/ns, 60.073 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.241 | 16.241 | 16.241 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039148 | 0.039148 | 0.039148 | 0.0 | 0.24 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.32619 | 0.32619 | 0.32619 | 0.0 | 1.96 Other | | 0.03968 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514094 ave 514094 max 514094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514094 Ave neighs/atom = 128.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.626848221394, Press = 0.125388301753604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13811.547 -13811.547 -13982.258 -13982.258 330.25248 330.25248 48084.148 48084.148 -397.90067 -397.90067 74000 -13807.01 -13807.01 -13980.397 -13980.397 335.42837 335.42837 48074.416 48074.416 161.6892 161.6892 Loop time of 15.9067 on 1 procs for 1000 steps with 4000 atoms Performance: 5.432 ns/day, 4.419 hours/ns, 62.866 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.581 | 15.581 | 15.581 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03993 | 0.03993 | 0.03993 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26451 | 0.26451 | 0.26451 | 0.0 | 1.66 Other | | 0.02118 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514390 ave 514390 max 514390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514390 Ave neighs/atom = 128.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.618593101505, Press = -0.124991966718028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13807.01 -13807.01 -13980.397 -13980.397 335.42837 335.42837 48074.416 48074.416 161.6892 161.6892 75000 -13812.421 -13812.421 -13982.758 -13982.758 329.52787 329.52787 48012.098 48012.098 1594.4999 1594.4999 Loop time of 14.4282 on 1 procs for 1000 steps with 4000 atoms Performance: 5.988 ns/day, 4.008 hours/ns, 69.309 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.023 | 14.023 | 14.023 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079349 | 0.079349 | 0.079349 | 0.0 | 0.55 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28591 | 0.28591 | 0.28591 | 0.0 | 1.98 Other | | 0.03986 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514374 ave 514374 max 514374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514374 Ave neighs/atom = 128.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.608220159671, Press = -0.346046065700107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13812.421 -13812.421 -13982.758 -13982.758 329.52787 329.52787 48012.098 48012.098 1594.4999 1594.4999 76000 -13811.638 -13811.638 -13983.747 -13983.747 332.9565 332.9565 47987.516 47987.516 2190.8269 2190.8269 Loop time of 17.3406 on 1 procs for 1000 steps with 4000 atoms Performance: 4.983 ns/day, 4.817 hours/ns, 57.668 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.995 | 16.995 | 16.995 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039591 | 0.039591 | 0.039591 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28595 | 0.28595 | 0.28595 | 0.0 | 1.65 Other | | 0.02002 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515800 ave 515800 max 515800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515800 Ave neighs/atom = 128.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.570264786477, Press = -0.118702698697097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13811.638 -13811.638 -13983.747 -13983.747 332.9565 332.9565 47987.516 47987.516 2190.8269 2190.8269 77000 -13811.392 -13811.392 -13985.524 -13985.524 336.87117 336.87117 48029.246 48029.246 880.21648 880.21648 Loop time of 15.745 on 1 procs for 1000 steps with 4000 atoms Performance: 5.487 ns/day, 4.374 hours/ns, 63.512 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.441 | 15.441 | 15.441 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079335 | 0.079335 | 0.079335 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20554 | 0.20554 | 0.20554 | 0.0 | 1.31 Other | | 0.01949 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515842 ave 515842 max 515842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515842 Ave neighs/atom = 128.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.560776894287, Press = 0.278806737412568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13811.392 -13811.392 -13985.524 -13985.524 336.87117 336.87117 48029.246 48029.246 880.21648 880.21648 78000 -13807.534 -13807.534 -13983.459 -13983.459 340.3375 340.3375 48079.578 48079.578 -237.11612 -237.11612 Loop time of 14.7988 on 1 procs for 1000 steps with 4000 atoms Performance: 5.838 ns/day, 4.111 hours/ns, 67.573 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.383 | 14.383 | 14.383 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039486 | 0.039486 | 0.039486 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3566 | 0.3566 | 0.3566 | 0.0 | 2.41 Other | | 0.01975 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515426 ave 515426 max 515426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515426 Ave neighs/atom = 128.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.547771092062, Press = 0.330446684286301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13807.534 -13807.534 -13983.459 -13983.459 340.3375 340.3375 48079.578 48079.578 -237.11612 -237.11612 79000 -13808.8 -13808.8 -13978.347 -13978.347 327.99973 327.99973 48071.5 48071.5 373.12457 373.12457 Loop time of 14.2673 on 1 procs for 1000 steps with 4000 atoms Performance: 6.056 ns/day, 3.963 hours/ns, 70.090 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.824 | 13.824 | 13.824 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099696 | 0.099696 | 0.099696 | 0.0 | 0.70 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30437 | 0.30437 | 0.30437 | 0.0 | 2.13 Other | | 0.03952 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514098 ave 514098 max 514098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514098 Ave neighs/atom = 128.524 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.56227644632, Press = 0.523751062882516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13808.8 -13808.8 -13978.347 -13978.347 327.99973 327.99973 48071.5 48071.5 373.12457 373.12457 80000 -13808.106 -13808.106 -13982.081 -13982.081 336.5673 336.5673 48097.425 48097.425 -626.12094 -626.12094 Loop time of 15.892 on 1 procs for 1000 steps with 4000 atoms Performance: 5.437 ns/day, 4.414 hours/ns, 62.925 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.505 | 15.505 | 15.505 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099815 | 0.099815 | 0.099815 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22737 | 0.22737 | 0.22737 | 0.0 | 1.43 Other | | 0.05978 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513904 ave 513904 max 513904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513904 Ave neighs/atom = 128.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.555640569138, Press = 0.604982477821017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13808.106 -13808.106 -13982.081 -13982.081 336.5673 336.5673 48097.425 48097.425 -626.12094 -626.12094 81000 -13813.215 -13813.215 -13984.587 -13984.587 331.53189 331.53189 48120.846 48120.846 -1678.4684 -1678.4684 Loop time of 15.9171 on 1 procs for 1000 steps with 4000 atoms Performance: 5.428 ns/day, 4.421 hours/ns, 62.826 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.633 | 15.633 | 15.633 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059151 | 0.059151 | 0.059151 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20507 | 0.20507 | 0.20507 | 0.0 | 1.29 Other | | 0.01974 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514022 ave 514022 max 514022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514022 Ave neighs/atom = 128.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.533582377374, Press = 0.373930033942273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13813.215 -13813.215 -13984.587 -13984.587 331.53189 331.53189 48120.846 48120.846 -1678.4684 -1678.4684 82000 -13808.62 -13808.62 -13983.112 -13983.112 337.56576 337.56576 48122.867 48122.867 -1446.0205 -1446.0205 Loop time of 15.3918 on 1 procs for 1000 steps with 4000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.970 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.014 | 15.014 | 15.014 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059917 | 0.059917 | 0.059917 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27852 | 0.27852 | 0.27852 | 0.0 | 1.81 Other | | 0.03969 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513424 ave 513424 max 513424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513424 Ave neighs/atom = 128.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.518715101667, Press = 0.161468821146356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13808.62 -13808.62 -13983.112 -13983.112 337.56576 337.56576 48122.867 48122.867 -1446.0205 -1446.0205 83000 -13816.009 -13816.009 -13985.173 -13985.173 327.25854 327.25854 48075.109 48075.109 -406.89626 -406.89626 Loop time of 15.9275 on 1 procs for 1000 steps with 4000 atoms Performance: 5.425 ns/day, 4.424 hours/ns, 62.785 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.526 | 15.526 | 15.526 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038884 | 0.038884 | 0.038884 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34332 | 0.34332 | 0.34332 | 0.0 | 2.16 Other | | 0.01941 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513968 ave 513968 max 513968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513968 Ave neighs/atom = 128.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.493158864879, Press = -0.185510359319072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13816.009 -13816.009 -13985.173 -13985.173 327.25854 327.25854 48075.109 48075.109 -406.89626 -406.89626 84000 -13806.814 -13806.814 -13981.888 -13981.888 338.69359 338.69359 48084.5 48084.5 -173.48642 -173.48642 Loop time of 13.2411 on 1 procs for 1000 steps with 4000 atoms Performance: 6.525 ns/day, 3.678 hours/ns, 75.523 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.886 | 12.886 | 12.886 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059803 | 0.059803 | 0.059803 | 0.0 | 0.45 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27567 | 0.27567 | 0.27567 | 0.0 | 2.08 Other | | 0.01988 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514872 ave 514872 max 514872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514872 Ave neighs/atom = 128.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.472592193733, Press = -0.266447931923868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13806.814 -13806.814 -13981.888 -13981.888 338.69359 338.69359 48084.5 48084.5 -173.48642 -173.48642 85000 -13809.561 -13809.561 -13982.868 -13982.868 335.27356 335.27356 48031.995 48031.995 1092.2754 1092.2754 Loop time of 13.5351 on 1 procs for 1000 steps with 4000 atoms Performance: 6.383 ns/day, 3.760 hours/ns, 73.882 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.137 | 13.137 | 13.137 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099685 | 0.099685 | 0.099685 | 0.0 | 0.74 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27849 | 0.27849 | 0.27849 | 0.0 | 2.06 Other | | 0.01957 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5843 ave 5843 max 5843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514452 ave 514452 max 514452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514452 Ave neighs/atom = 128.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.4530676971, Press = -0.298480405108257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13809.561 -13809.561 -13982.868 -13982.868 335.27356 335.27356 48031.995 48031.995 1092.2754 1092.2754 86000 -13806.146 -13806.146 -13980.154 -13980.154 336.63008 336.63008 48025.056 48025.056 1588.5455 1588.5455 Loop time of 11.7923 on 1 procs for 1000 steps with 4000 atoms Performance: 7.327 ns/day, 3.276 hours/ns, 84.801 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.529 | 11.529 | 11.529 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059386 | 0.059386 | 0.059386 | 0.0 | 0.50 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16426 | 0.16426 | 0.16426 | 0.0 | 1.39 Other | | 0.03972 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514964 ave 514964 max 514964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514964 Ave neighs/atom = 128.741 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.437912675887, Press = 0.126475491314779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13806.146 -13806.146 -13980.154 -13980.154 336.63008 336.63008 48025.056 48025.056 1588.5455 1588.5455 87000 -13815.392 -13815.392 -13984.759 -13984.759 327.65071 327.65071 48026.684 48026.684 960.34376 960.34376 Loop time of 11.5283 on 1 procs for 1000 steps with 4000 atoms Performance: 7.495 ns/day, 3.202 hours/ns, 86.743 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.208 | 11.208 | 11.208 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099059 | 0.099059 | 0.099059 | 0.0 | 0.86 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2023 | 0.2023 | 0.2023 | 0.0 | 1.75 Other | | 0.01925 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514560 ave 514560 max 514560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514560 Ave neighs/atom = 128.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.414344022181, Press = 0.837185423356849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13815.392 -13815.392 -13984.759 -13984.759 327.65071 327.65071 48026.684 48026.684 960.34376 960.34376 88000 -13809.145 -13809.145 -13980.42 -13980.42 331.34135 331.34135 48070.547 48070.547 279.5969 279.5969 Loop time of 11.4617 on 1 procs for 1000 steps with 4000 atoms Performance: 7.538 ns/day, 3.184 hours/ns, 87.247 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.104 | 11.104 | 11.104 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089402 | 0.089402 | 0.089402 | 0.0 | 0.78 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24838 | 0.24838 | 0.24838 | 0.0 | 2.17 Other | | 0.01978 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515270 ave 515270 max 515270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515270 Ave neighs/atom = 128.817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.399536419865, Press = 0.77660467194457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13809.145 -13809.145 -13980.42 -13980.42 331.34135 331.34135 48070.547 48070.547 279.5969 279.5969 89000 -13812.81 -13812.81 -13985.892 -13985.892 334.83881 334.83881 48092.613 48092.613 -947.20869 -947.20869 Loop time of 12.6848 on 1 procs for 1000 steps with 4000 atoms Performance: 6.811 ns/day, 3.524 hours/ns, 78.835 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.351 | 12.351 | 12.351 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039224 | 0.039224 | 0.039224 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27507 | 0.27507 | 0.27507 | 0.0 | 2.17 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514412 ave 514412 max 514412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514412 Ave neighs/atom = 128.603 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371855011776, Press = 0.593561134217329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13812.81 -13812.81 -13985.892 -13985.892 334.83881 334.83881 48092.613 48092.613 -947.20869 -947.20869 90000 -13809.219 -13809.219 -13979.809 -13979.809 330.01775 330.01775 48112.382 48112.382 -834.12766 -834.12766 Loop time of 14.9186 on 1 procs for 1000 steps with 4000 atoms Performance: 5.791 ns/day, 4.144 hours/ns, 67.030 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.632 | 14.632 | 14.632 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039186 | 0.039186 | 0.039186 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2277 | 0.2277 | 0.2277 | 0.0 | 1.53 Other | | 0.01974 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514558 ave 514558 max 514558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514558 Ave neighs/atom = 128.639 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.36729429159, Press = 0.680511383190386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13809.219 -13809.219 -13979.809 -13979.809 330.01775 330.01775 48112.382 48112.382 -834.12766 -834.12766 91000 -13814.502 -13814.502 -13982.441 -13982.441 324.88846 324.88846 48126.117 48126.117 -1678.1782 -1678.1782 Loop time of 12.8919 on 1 procs for 1000 steps with 4000 atoms Performance: 6.702 ns/day, 3.581 hours/ns, 77.568 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.564 | 12.564 | 12.564 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059065 | 0.059065 | 0.059065 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24882 | 0.24882 | 0.24882 | 0.0 | 1.93 Other | | 0.01955 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513940 ave 513940 max 513940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513940 Ave neighs/atom = 128.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.355202576505, Press = 0.596873580152424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13814.502 -13814.502 -13982.441 -13982.441 324.88846 324.88846 48126.117 48126.117 -1678.1782 -1678.1782 92000 -13810.288 -13810.288 -13979.9 -13979.9 328.12683 328.12683 48131.408 48131.408 -1422.8261 -1422.8261 Loop time of 12.9296 on 1 procs for 1000 steps with 4000 atoms Performance: 6.682 ns/day, 3.592 hours/ns, 77.342 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.626 | 12.626 | 12.626 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059741 | 0.059741 | 0.059741 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22434 | 0.22434 | 0.22434 | 0.0 | 1.74 Other | | 0.0196 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513672 ave 513672 max 513672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513672 Ave neighs/atom = 128.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.337053246231, Press = 0.272797883788768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13810.288 -13810.288 -13979.9 -13979.9 328.12683 328.12683 48131.408 48131.408 -1422.8261 -1422.8261 93000 -13803.249 -13803.249 -13978.904 -13978.904 339.81529 339.81529 48123.169 48123.169 -956.20214 -956.20214 Loop time of 13.8597 on 1 procs for 1000 steps with 4000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.151 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.537 | 13.537 | 13.537 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039058 | 0.039058 | 0.039058 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24425 | 0.24425 | 0.24425 | 0.0 | 1.76 Other | | 0.03958 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513194 ave 513194 max 513194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513194 Ave neighs/atom = 128.298 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.340872794793, Press = 0.242508062745718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13803.249 -13803.249 -13978.904 -13978.904 339.81529 339.81529 48123.169 48123.169 -956.20214 -956.20214 94000 -13807.011 -13807.011 -13979.075 -13979.075 332.8703 332.8703 48105.752 48105.752 -576.9726 -576.9726 Loop time of 11.1221 on 1 procs for 1000 steps with 4000 atoms Performance: 7.768 ns/day, 3.089 hours/ns, 89.911 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.821 | 10.821 | 10.821 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039316 | 0.039316 | 0.039316 | 0.0 | 0.35 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22183 | 0.22183 | 0.22183 | 0.0 | 1.99 Other | | 0.03965 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513646 ave 513646 max 513646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513646 Ave neighs/atom = 128.411 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.363960975401, Press = 0.190793271726902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13807.011 -13807.011 -13979.075 -13979.075 332.8703 332.8703 48105.752 48105.752 -576.9726 -576.9726 95000 -13812.651 -13812.651 -13984.922 -13984.922 333.2702 333.2702 48061.573 48061.573 40.751793 40.751793 Loop time of 12.9474 on 1 procs for 1000 steps with 4000 atoms Performance: 6.673 ns/day, 3.596 hours/ns, 77.236 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.604 | 12.604 | 12.604 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059404 | 0.059404 | 0.059404 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26418 | 0.26418 | 0.26418 | 0.0 | 2.04 Other | | 0.01983 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513420 ave 513420 max 513420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513420 Ave neighs/atom = 128.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.359794197365, Press = 0.217624128032771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13812.651 -13812.651 -13984.922 -13984.922 333.2702 333.2702 48061.573 48061.573 40.751793 40.751793 96000 -13804.181 -13804.181 -13980.474 -13980.474 341.04966 341.04966 48055.235 48055.235 764.1134 764.1134 Loop time of 11.1259 on 1 procs for 1000 steps with 4000 atoms Performance: 7.766 ns/day, 3.091 hours/ns, 89.880 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041052 | 0.041052 | 0.041052 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16445 | 0.16445 | 0.16445 | 0.0 | 1.48 Other | | 0.01969 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5844 ave 5844 max 5844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514850 ave 514850 max 514850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514850 Ave neighs/atom = 128.713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.365240576582, Press = 0.117993106694786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13804.181 -13804.181 -13980.474 -13980.474 341.04966 341.04966 48055.235 48055.235 764.1134 764.1134 97000 -13811.093 -13811.093 -13983.339 -13983.339 333.22177 333.22177 48007.447 48007.447 1741.5679 1741.5679 Loop time of 14.2524 on 1 procs for 1000 steps with 4000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.164 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.867 | 13.867 | 13.867 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060173 | 0.060173 | 0.060173 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30544 | 0.30544 | 0.30544 | 0.0 | 2.14 Other | | 0.01955 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514378 ave 514378 max 514378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514378 Ave neighs/atom = 128.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.375333597898, Press = 0.808630879373699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13811.093 -13811.093 -13983.339 -13983.339 333.22177 333.22177 48007.447 48007.447 1741.5679 1741.5679 98000 -13802.83 -13802.83 -13977.672 -13977.672 338.24397 338.24397 48081.625 48081.625 356.63849 356.63849 Loop time of 12.7269 on 1 procs for 1000 steps with 4000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.574 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.364 | 12.364 | 12.364 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059587 | 0.059587 | 0.059587 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.28342 | 0.28342 | 0.28342 | 0.0 | 2.23 Other | | 0.01949 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515818 ave 515818 max 515818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515818 Ave neighs/atom = 128.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.399740271769, Press = 0.904581415669324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13802.83 -13802.83 -13977.672 -13977.672 338.24397 338.24397 48081.625 48081.625 356.63849 356.63849 99000 -13810.552 -13810.552 -13982.646 -13982.646 332.92794 332.92794 48093.565 48093.565 -677.57244 -677.57244 Loop time of 12.8849 on 1 procs for 1000 steps with 4000 atoms Performance: 6.706 ns/day, 3.579 hours/ns, 77.610 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.56 | 12.56 | 12.56 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059399 | 0.059399 | 0.059399 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24528 | 0.24528 | 0.24528 | 0.0 | 1.90 Other | | 0.01979 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514014 ave 514014 max 514014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514014 Ave neighs/atom = 128.504 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.40721604923, Press = 0.671912882937153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13810.552 -13810.552 -13982.646 -13982.646 332.92794 332.92794 48093.565 48093.565 -677.57244 -677.57244 100000 -13803.533 -13803.533 -13976.67 -13976.67 334.94468 334.94468 48132.8 48132.8 -1064.8334 -1064.8334 Loop time of 11.7029 on 1 procs for 1000 steps with 4000 atoms Performance: 7.383 ns/day, 3.251 hours/ns, 85.449 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.319 | 11.319 | 11.319 | 0.0 | 96.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11995 | 0.11995 | 0.11995 | 0.0 | 1.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24489 | 0.24489 | 0.24489 | 0.0 | 2.09 Other | | 0.01953 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514500 ave 514500 max 514500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514500 Ave neighs/atom = 128.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.423779232092, Press = 0.230750939252528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13803.533 -13803.533 -13976.67 -13976.67 334.94468 334.94468 48132.8 48132.8 -1064.8334 -1064.8334 101000 -13812.009 -13812.009 -13982.406 -13982.406 329.64341 329.64341 48098.564 48098.564 -734.19639 -734.19639 Loop time of 11.2426 on 1 procs for 1000 steps with 4000 atoms Performance: 7.685 ns/day, 3.123 hours/ns, 88.948 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.937 | 10.937 | 10.937 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059663 | 0.059663 | 0.059663 | 0.0 | 0.53 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2067 | 0.2067 | 0.2067 | 0.0 | 1.84 Other | | 0.03954 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512882 ave 512882 max 512882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512882 Ave neighs/atom = 128.22 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.435633413564, Press = 0.066374676970794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13812.009 -13812.009 -13982.406 -13982.406 329.64341 329.64341 48098.564 48098.564 -734.19639 -734.19639 102000 -13804.861 -13804.861 -13981.291 -13981.291 341.31605 341.31605 48121.68 48121.68 -1187.9237 -1187.9237 Loop time of 10.4208 on 1 procs for 1000 steps with 4000 atoms Performance: 8.291 ns/day, 2.895 hours/ns, 95.962 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.148 | 10.148 | 10.148 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039469 | 0.039469 | 0.039469 | 0.0 | 0.38 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.21424 | 0.21424 | 0.21424 | 0.0 | 2.06 Other | | 0.01942 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514150 ave 514150 max 514150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514150 Ave neighs/atom = 128.537 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.445195790224, Press = 0.0612963903316959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13804.861 -13804.861 -13981.291 -13981.291 341.31605 341.31605 48121.68 48121.68 -1187.9237 -1187.9237 103000 -13809.085 -13809.085 -13981.902 -13981.902 334.32513 334.32513 48091.113 48091.113 -464.55782 -464.55782 Loop time of 10.4253 on 1 procs for 1000 steps with 4000 atoms Performance: 8.288 ns/day, 2.896 hours/ns, 95.921 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.192 | 10.192 | 10.192 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039328 | 0.039328 | 0.039328 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.17421 | 0.17421 | 0.17421 | 0.0 | 1.67 Other | | 0.01956 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513126 ave 513126 max 513126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513126 Ave neighs/atom = 128.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.437145795841, Press = -0.153676004621359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13809.085 -13809.085 -13981.902 -13981.902 334.32513 334.32513 48091.113 48091.113 -464.55782 -464.55782 104000 -13816.237 -13816.237 -13985.123 -13985.123 326.7204 326.7204 48040.281 48040.281 540.91099 540.91099 Loop time of 10.4943 on 1 procs for 1000 steps with 4000 atoms Performance: 8.233 ns/day, 2.915 hours/ns, 95.290 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.19 | 10.19 | 10.19 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059962 | 0.059962 | 0.059962 | 0.0 | 0.57 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22449 | 0.22449 | 0.22449 | 0.0 | 2.14 Other | | 0.01959 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514506 ave 514506 max 514506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514506 Ave neighs/atom = 128.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.426206778249, Press = -0.137036546923022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13816.237 -13816.237 -13985.123 -13985.123 326.7204 326.7204 48040.281 48040.281 540.91099 540.91099 105000 -13808.254 -13808.254 -13979.334 -13979.334 330.96465 330.96465 48045.501 48045.501 1100.7337 1100.7337 Loop time of 16.7546 on 1 procs for 1000 steps with 4000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.685 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.404 | 16.404 | 16.404 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04081 | 0.04081 | 0.04081 | 0.0 | 0.24 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.28941 | 0.28941 | 0.28941 | 0.0 | 1.73 Other | | 0.02005 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515292 ave 515292 max 515292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515292 Ave neighs/atom = 128.823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.402193248792, Press = -0.0360478961846821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13808.254 -13808.254 -13979.334 -13979.334 330.96465 330.96465 48045.501 48045.501 1100.7337 1100.7337 106000 -13811.517 -13811.517 -13983.328 -13983.328 332.37987 332.37987 48036.676 48036.676 858.15074 858.15074 Loop time of 17.1324 on 1 procs for 1000 steps with 4000 atoms Performance: 5.043 ns/day, 4.759 hours/ns, 58.369 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.683 | 16.683 | 16.683 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040481 | 0.040481 | 0.040481 | 0.0 | 0.24 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.30878 | 0.30878 | 0.30878 | 0.0 | 1.80 Other | | 0.1002 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514680 ave 514680 max 514680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514680 Ave neighs/atom = 128.67 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.387941110501, Press = 0.310204618363632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13811.517 -13811.517 -13983.328 -13983.328 332.37987 332.37987 48036.676 48036.676 858.15074 858.15074 107000 -13806.863 -13806.863 -13980.646 -13980.646 336.19573 336.19573 48052.271 48052.271 794.91733 794.91733 Loop time of 19.898 on 1 procs for 1000 steps with 4000 atoms Performance: 4.342 ns/day, 5.527 hours/ns, 50.256 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.369 | 19.369 | 19.369 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14078 | 0.14078 | 0.14078 | 0.0 | 0.71 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.34786 | 0.34786 | 0.34786 | 0.0 | 1.75 Other | | 0.04001 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5842 ave 5842 max 5842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514762 ave 514762 max 514762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514762 Ave neighs/atom = 128.69 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376530992546, Press = 0.621848035543738 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13806.863 -13806.863 -13980.646 -13980.646 336.19573 336.19573 48052.271 48052.271 794.91733 794.91733 108000 -13814.79 -13814.79 -13983.156 -13983.156 325.71626 325.71626 48093.006 48093.006 -759.15216 -759.15216 Loop time of 20.163 on 1 procs for 1000 steps with 4000 atoms Performance: 4.285 ns/day, 5.601 hours/ns, 49.596 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.708 | 19.708 | 19.708 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060812 | 0.060812 | 0.060812 | 0.0 | 0.30 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35346 | 0.35346 | 0.35346 | 0.0 | 1.75 Other | | 0.04037 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514630 ave 514630 max 514630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514630 Ave neighs/atom = 128.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.363635982228, Press = 0.689667466767734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13814.79 -13814.79 -13983.156 -13983.156 325.71626 325.71626 48093.006 48093.006 -759.15216 -759.15216 109000 -13808.883 -13808.883 -13980.397 -13980.397 331.80589 331.80589 48153.571 48153.571 -2055.1221 -2055.1221 Loop time of 19.6991 on 1 procs for 1000 steps with 4000 atoms Performance: 4.386 ns/day, 5.472 hours/ns, 50.764 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.31 | 19.31 | 19.31 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041482 | 0.041482 | 0.041482 | 0.0 | 0.21 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32323 | 0.32323 | 0.32323 | 0.0 | 1.64 Other | | 0.02484 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514572 ave 514572 max 514572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514572 Ave neighs/atom = 128.643 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.347851986541, Press = 0.343022444273418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13808.883 -13808.883 -13980.397 -13980.397 331.80589 331.80589 48153.571 48153.571 -2055.1221 -2055.1221 110000 -13806.295 -13806.295 -13978.981 -13978.981 334.07361 334.07361 48123.334 48123.334 -1014.6434 -1014.6434 Loop time of 19.3911 on 1 procs for 1000 steps with 4000 atoms Performance: 4.456 ns/day, 5.386 hours/ns, 51.570 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.985 | 18.985 | 18.985 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076332 | 0.076332 | 0.076332 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31023 | 0.31023 | 0.31023 | 0.0 | 1.60 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5845 ave 5845 max 5845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513158 ave 513158 max 513158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513158 Ave neighs/atom = 128.29 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 48075.040939672 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0