# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.565719366073609*${_u_distance} variable latticeconst_converted equal 3.565719366073609*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56571936607361 Lattice spacing in x,y,z = 3.5657194 3.5657194 3.5657194 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.657194 35.657194 35.657194) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848_004 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45335.8204157622 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8204157622/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8204157622/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45335.8204157622/(1*1*${_u_distance}) variable V0_metal equal 45335.8204157622/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45335.8204157622*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45335.8204157622 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 = 4.96 ghost atom cutoff = 4.96 binsize = 2.48, bins = 15 15 15 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 4.96 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58682.456 -58682.456 -58985.559 -58985.559 293.15 293.15 45335.82 45335.82 7141.0753 7141.0753 1000 -58351.028 -58351.028 -58663.098 -58663.098 301.82307 301.82307 45540.585 45540.585 2534.6788 2534.6788 Loop time of 101.557 on 1 procs for 1000 steps with 8000 atoms Performance: 0.851 ns/day, 28.210 hours/ns, 9.847 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.81 | 100.81 | 100.81 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089214 | 0.089214 | 0.089214 | 0.0 | 0.09 Output | 5.49e-05 | 5.49e-05 | 5.49e-05 | 0.0 | 0.00 Modify | 0.62624 | 0.62624 | 0.62624 | 0.0 | 0.62 Other | | 0.03363 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688000.0 ave 688000 max 688000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58351.028 -58351.028 -58663.098 -58663.098 301.82307 301.82307 45540.585 45540.585 2534.6788 2534.6788 2000 -58382.068 -58382.068 -58669.765 -58669.765 278.25027 278.25027 45557.364 45557.364 -70.462927 -70.462927 Loop time of 102.189 on 1 procs for 1000 steps with 8000 atoms Performance: 0.845 ns/day, 28.386 hours/ns, 9.786 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.28 | 101.28 | 101.28 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15899 | 0.15899 | 0.15899 | 0.0 | 0.16 Output | 5.36e-05 | 5.36e-05 | 5.36e-05 | 0.0 | 0.00 Modify | 0.69377 | 0.69377 | 0.69377 | 0.0 | 0.68 Other | | 0.05293 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688582.0 ave 688582 max 688582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688582 Ave neighs/atom = 86.072750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58382.068 -58382.068 -58669.765 -58669.765 278.25027 278.25027 45557.364 45557.364 -70.462927 -70.462927 3000 -58369.355 -58369.355 -58679.071 -58679.071 299.54585 299.54585 45575.11 45575.11 -1608.7917 -1608.7917 Loop time of 104.869 on 1 procs for 1000 steps with 8000 atoms Performance: 0.824 ns/day, 29.130 hours/ns, 9.536 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.06 | 104.06 | 104.06 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13893 | 0.13893 | 0.13893 | 0.0 | 0.13 Output | 0.020069 | 0.020069 | 0.020069 | 0.0 | 0.02 Modify | 0.56802 | 0.56802 | 0.56802 | 0.0 | 0.54 Other | | 0.08561 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688420.0 ave 688420 max 688420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688420 Ave neighs/atom = 86.052500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58369.355 -58369.355 -58679.071 -58679.071 299.54585 299.54585 45575.11 45575.11 -1608.7917 -1608.7917 4000 -58371.904 -58371.904 -58676.566 -58676.566 294.65789 294.65789 45575.521 45575.521 -1830.0197 -1830.0197 Loop time of 104.519 on 1 procs for 1000 steps with 8000 atoms Performance: 0.827 ns/day, 29.033 hours/ns, 9.568 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.79 | 103.79 | 103.79 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099495 | 0.099495 | 0.099495 | 0.0 | 0.10 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.57009 | 0.57009 | 0.57009 | 0.0 | 0.55 Other | | 0.05435 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688366.0 ave 688366 max 688366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688366 Ave neighs/atom = 86.045750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58371.904 -58371.904 -58676.566 -58676.566 294.65789 294.65789 45575.521 45575.521 -1830.0197 -1830.0197 5000 -58376.787 -58376.787 -58670.732 -58670.732 284.29244 284.29244 45564.736 45564.736 -801.65444 -801.65444 Loop time of 104.523 on 1 procs for 1000 steps with 8000 atoms Performance: 0.827 ns/day, 29.034 hours/ns, 9.567 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.83 | 103.83 | 103.83 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13986 | 0.13986 | 0.13986 | 0.0 | 0.13 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.50302 | 0.50302 | 0.50302 | 0.0 | 0.48 Other | | 0.05277 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688414.0 ave 688414 max 688414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688414 Ave neighs/atom = 86.051750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.017514225746, Press = 952.725271699781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58376.787 -58376.787 -58670.732 -58670.732 284.29244 284.29244 45564.736 45564.736 -801.65444 -801.65444 6000 -58367.109 -58367.109 -58671.745 -58671.745 294.63202 294.63202 45534.314 45534.314 2513.5887 2513.5887 Loop time of 102.223 on 1 procs for 1000 steps with 8000 atoms Performance: 0.845 ns/day, 28.395 hours/ns, 9.782 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.17 | 101.17 | 101.17 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14087 | 0.14087 | 0.14087 | 0.0 | 0.14 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.8236 | 0.8236 | 0.8236 | 0.0 | 0.81 Other | | 0.09059 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688436.0 ave 688436 max 688436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688436 Ave neighs/atom = 86.054500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.774095638926, Press = 130.587391584942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58367.109 -58367.109 -58671.745 -58671.745 294.63202 294.63202 45534.314 45534.314 2513.5887 2513.5887 7000 -58378.158 -58378.158 -58678.384 -58678.384 290.36836 290.36836 45513.266 45513.266 4191.05 4191.05 Loop time of 97.8107 on 1 procs for 1000 steps with 8000 atoms Performance: 0.883 ns/day, 27.170 hours/ns, 10.224 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.853 | 96.853 | 96.853 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18272 | 0.18272 | 0.18272 | 0.0 | 0.19 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.70228 | 0.70228 | 0.70228 | 0.0 | 0.72 Other | | 0.07244 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688378.0 ave 688378 max 688378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688378 Ave neighs/atom = 86.047250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.962367548806, Press = 30.3316712642197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58378.158 -58378.158 -58678.384 -58678.384 290.36836 290.36836 45513.266 45513.266 4191.05 4191.05 8000 -58368.774 -58368.774 -58673.772 -58673.772 294.98307 294.98307 45547.006 45547.006 1202.9134 1202.9134 Loop time of 97.814 on 1 procs for 1000 steps with 8000 atoms Performance: 0.883 ns/day, 27.171 hours/ns, 10.223 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.868 | 96.868 | 96.868 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12855 | 0.12855 | 0.12855 | 0.0 | 0.13 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.74482 | 0.74482 | 0.74482 | 0.0 | 0.76 Other | | 0.07238 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688478.0 ave 688478 max 688478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688478 Ave neighs/atom = 86.059750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.08801515261, Press = 6.86134645542117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58368.774 -58368.774 -58673.772 -58673.772 294.98307 294.98307 45547.006 45547.006 1202.9134 1202.9134 9000 -58374.392 -58374.392 -58675.539 -58675.539 291.25814 291.25814 45561.745 45561.745 -426.47958 -426.47958 Loop time of 84.0796 on 1 procs for 1000 steps with 8000 atoms Performance: 1.028 ns/day, 23.355 hours/ns, 11.893 timesteps/s 57.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.27 | 83.27 | 83.27 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1003 | 0.1003 | 0.1003 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.65624 | 0.65624 | 0.65624 | 0.0 | 0.78 Other | | 0.05273 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688394.0 ave 688394 max 688394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688394 Ave neighs/atom = 86.049250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.014197985773, Press = 3.58194719410222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58374.392 -58374.392 -58675.539 -58675.539 291.25814 291.25814 45561.745 45561.745 -426.47958 -426.47958 10000 -58375.717 -58375.717 -58671.004 -58671.004 285.59063 285.59063 45574.343 45574.343 -1771.8496 -1771.8496 Loop time of 98.4114 on 1 procs for 1000 steps with 8000 atoms Performance: 0.878 ns/day, 27.336 hours/ns, 10.161 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.675 | 97.675 | 97.675 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098671 | 0.098671 | 0.098671 | 0.0 | 0.10 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.54542 | 0.54542 | 0.54542 | 0.0 | 0.55 Other | | 0.09261 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688476.0 ave 688476 max 688476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688476 Ave neighs/atom = 86.059500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.108868200619, Press = 4.22652374885364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58375.717 -58375.717 -58671.004 -58671.004 285.59063 285.59063 45574.343 45574.343 -1771.8496 -1771.8496 11000 -58368.862 -58368.862 -58678.916 -58678.916 299.87292 299.87292 45587.668 45587.668 -2909.8587 -2909.8587 Loop time of 99.3141 on 1 procs for 1000 steps with 8000 atoms Performance: 0.870 ns/day, 27.587 hours/ns, 10.069 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.646 | 98.646 | 98.646 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099157 | 0.099157 | 0.099157 | 0.0 | 0.10 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.51643 | 0.51643 | 0.51643 | 0.0 | 0.52 Other | | 0.05265 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688420.0 ave 688420 max 688420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688420 Ave neighs/atom = 86.052500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.998685195158, Press = 12.1734591303676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58368.862 -58368.862 -58678.916 -58678.916 299.87292 299.87292 45587.668 45587.668 -2909.8587 -2909.8587 12000 -58377.433 -58377.433 -58677.537 -58677.537 290.25018 290.25018 45562.303 45562.303 -661.41178 -661.41178 Loop time of 82.9196 on 1 procs for 1000 steps with 8000 atoms Performance: 1.042 ns/day, 23.033 hours/ns, 12.060 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.263 | 82.263 | 82.263 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1248 | 0.1248 | 0.1248 | 0.0 | 0.15 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.47778 | 0.47778 | 0.47778 | 0.0 | 0.58 Other | | 0.0537 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688428.0 ave 688428 max 688428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688428 Ave neighs/atom = 86.053500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.961685789991, Press = 20.4617517745097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58377.433 -58377.433 -58677.537 -58677.537 290.25018 290.25018 45562.303 45562.303 -661.41178 -661.41178 13000 -58370.161 -58370.161 -58677.139 -58677.139 296.89719 296.89719 45536.862 45536.862 2159.3436 2159.3436 Loop time of 87.448 on 1 procs for 1000 steps with 8000 atoms Performance: 0.988 ns/day, 24.291 hours/ns, 11.435 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.619 | 86.619 | 86.619 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098234 | 0.098234 | 0.098234 | 0.0 | 0.11 Output | 6.15e-05 | 6.15e-05 | 6.15e-05 | 0.0 | 0.00 Modify | 0.64401 | 0.64401 | 0.64401 | 0.0 | 0.74 Other | | 0.08653 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688416.0 ave 688416 max 688416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688416 Ave neighs/atom = 86.052000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849785793978, Press = 13.8867896874255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58370.161 -58370.161 -58677.139 -58677.139 296.89719 296.89719 45536.862 45536.862 2159.3436 2159.3436 14000 -58382.128 -58382.128 -58683.649 -58683.649 291.62015 291.62015 45524.271 45524.271 2943.4466 2943.4466 Loop time of 87.542 on 1 procs for 1000 steps with 8000 atoms Performance: 0.987 ns/day, 24.317 hours/ns, 11.423 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.726 | 86.726 | 86.726 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11869 | 0.11869 | 0.11869 | 0.0 | 0.14 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.58508 | 0.58508 | 0.58508 | 0.0 | 0.67 Other | | 0.1125 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688462.0 ave 688462 max 688462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688462 Ave neighs/atom = 86.057750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.830839545457, Press = 5.3241293563765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58382.128 -58382.128 -58683.649 -58683.649 291.62015 291.62015 45524.271 45524.271 2943.4466 2943.4466 15000 -58370.22 -58370.22 -58670.298 -58670.298 290.22437 290.22437 45543.676 45543.676 1545.1206 1545.1206 Loop time of 90.9282 on 1 procs for 1000 steps with 8000 atoms Performance: 0.950 ns/day, 25.258 hours/ns, 10.998 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.258 | 90.258 | 90.258 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099081 | 0.099081 | 0.099081 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.51767 | 0.51767 | 0.51767 | 0.0 | 0.57 Other | | 0.05353 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688462.0 ave 688462 max 688462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688462 Ave neighs/atom = 86.057750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.762488664081, Press = 0.283258851056323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58370.22 -58370.22 -58670.298 -58670.298 290.22437 290.22437 45543.676 45543.676 1545.1206 1545.1206 16000 -58374.077 -58374.077 -58677.291 -58677.291 293.25762 293.25762 45564.081 45564.081 -570.8641 -570.8641 Loop time of 81.9885 on 1 procs for 1000 steps with 8000 atoms Performance: 1.054 ns/day, 22.775 hours/ns, 12.197 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.318 | 81.318 | 81.318 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099134 | 0.099134 | 0.099134 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.53863 | 0.53863 | 0.53863 | 0.0 | 0.66 Other | | 0.03307 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688472.0 ave 688472 max 688472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688472 Ave neighs/atom = 86.059000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.749889235416, Press = -1.18133600758769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58374.077 -58374.077 -58677.291 -58677.291 293.25762 293.25762 45564.081 45564.081 -570.8641 -570.8641 17000 -58368.583 -58368.583 -58670.591 -58670.591 292.09153 292.09153 45587.817 45587.817 -2639.4914 -2639.4914 Loop time of 88.0435 on 1 procs for 1000 steps with 8000 atoms Performance: 0.981 ns/day, 24.457 hours/ns, 11.358 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.206 | 87.206 | 87.206 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10205 | 0.10205 | 0.10205 | 0.0 | 0.12 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.64265 | 0.64265 | 0.64265 | 0.0 | 0.73 Other | | 0.09289 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688396.0 ave 688396 max 688396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688396 Ave neighs/atom = 86.049500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.799662461473, Press = 0.59362476352338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58368.583 -58368.583 -58670.591 -58670.591 292.09153 292.09153 45587.817 45587.817 -2639.4914 -2639.4914 18000 -58374.926 -58374.926 -58674.721 -58674.721 289.95077 289.95077 45593.392 45593.392 -3546.7516 -3546.7516 Loop time of 96.0021 on 1 procs for 1000 steps with 8000 atoms Performance: 0.900 ns/day, 26.667 hours/ns, 10.416 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.204 | 95.204 | 95.204 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078751 | 0.078751 | 0.078751 | 0.0 | 0.08 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.62657 | 0.62657 | 0.62657 | 0.0 | 0.65 Other | | 0.09294 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688418.0 ave 688418 max 688418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688418 Ave neighs/atom = 86.052250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.879696277074, Press = 5.77012715267711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58374.926 -58374.926 -58674.721 -58674.721 289.95077 289.95077 45593.392 45593.392 -3546.7516 -3546.7516 19000 -58369.948 -58369.948 -58673.118 -58673.118 293.21533 293.21533 45570.388 45570.388 -1169.4974 -1169.4974 Loop time of 80.0583 on 1 procs for 1000 steps with 8000 atoms Performance: 1.079 ns/day, 22.238 hours/ns, 12.491 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.372 | 79.372 | 79.372 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078372 | 0.078372 | 0.078372 | 0.0 | 0.10 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.53527 | 0.53527 | 0.53527 | 0.0 | 0.67 Other | | 0.0725 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688388.0 ave 688388 max 688388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688388 Ave neighs/atom = 86.048500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.969452129542, Press = 9.28427654467337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58369.948 -58369.948 -58673.118 -58673.118 293.21533 293.21533 45570.388 45570.388 -1169.4974 -1169.4974 20000 -58378.367 -58378.367 -58676.119 -58676.119 287.97498 287.97498 45543.049 45543.049 1310.6153 1310.6153 Loop time of 85.4206 on 1 procs for 1000 steps with 8000 atoms Performance: 1.011 ns/day, 23.728 hours/ns, 11.707 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.611 | 84.611 | 84.611 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11853 | 0.11853 | 0.11853 | 0.0 | 0.14 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.63866 | 0.63866 | 0.63866 | 0.0 | 0.75 Other | | 0.05254 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688426.0 ave 688426 max 688426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688426 Ave neighs/atom = 86.053250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.953659225113, Press = 5.8668427680219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58378.367 -58378.367 -58676.119 -58676.119 287.97498 287.97498 45543.049 45543.049 1310.6153 1310.6153 21000 -58372.218 -58372.218 -58676.19 -58676.19 293.99098 293.99098 45545.153 45545.153 1393.1192 1393.1192 Loop time of 71.9536 on 1 procs for 1000 steps with 8000 atoms Performance: 1.201 ns/day, 19.987 hours/ns, 13.898 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.424 | 71.424 | 71.424 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078307 | 0.078307 | 0.078307 | 0.0 | 0.11 Output | 6.18e-05 | 6.18e-05 | 6.18e-05 | 0.0 | 0.00 Modify | 0.4184 | 0.4184 | 0.4184 | 0.0 | 0.58 Other | | 0.0326 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688480.0 ave 688480 max 688480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688480 Ave neighs/atom = 86.060000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.946650758902, Press = 3.42224660568151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58372.218 -58372.218 -58676.19 -58676.19 293.99098 293.99098 45545.153 45545.153 1393.1192 1393.1192 22000 -58376.316 -58376.316 -58674.806 -58674.806 288.68902 288.68902 45547.493 45547.493 898.87956 898.87956 Loop time of 66.7347 on 1 procs for 1000 steps with 8000 atoms Performance: 1.295 ns/day, 18.537 hours/ns, 14.985 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.2 | 66.2 | 66.2 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057635 | 0.057635 | 0.057635 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.42439 | 0.42439 | 0.42439 | 0.0 | 0.64 Other | | 0.05227 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688416.0 ave 688416 max 688416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688416 Ave neighs/atom = 86.052000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.859848006195, Press = 2.03703465300598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58376.316 -58376.316 -58674.806 -58674.806 288.68902 288.68902 45547.493 45547.493 898.87956 898.87956 23000 -58373.413 -58373.413 -58678.789 -58678.789 295.34871 295.34871 45557.668 45557.668 121.34271 121.34271 Loop time of 68.0742 on 1 procs for 1000 steps with 8000 atoms Performance: 1.269 ns/day, 18.910 hours/ns, 14.690 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.548 | 67.548 | 67.548 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05811 | 0.05811 | 0.05811 | 0.0 | 0.09 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.39541 | 0.39541 | 0.39541 | 0.0 | 0.58 Other | | 0.07271 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688442.0 ave 688442 max 688442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688442 Ave neighs/atom = 86.055250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865326520699, Press = -0.971077382239856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58373.413 -58373.413 -58678.789 -58678.789 295.34871 295.34871 45557.668 45557.668 121.34271 121.34271 24000 -58371.421 -58371.421 -58674.611 -58674.611 293.23383 293.23383 45595.617 45595.617 -3602.6931 -3602.6931 Loop time of 70.9714 on 1 procs for 1000 steps with 8000 atoms Performance: 1.217 ns/day, 19.714 hours/ns, 14.090 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.318 | 70.318 | 70.318 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097703 | 0.097703 | 0.097703 | 0.0 | 0.14 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.49379 | 0.49379 | 0.49379 | 0.0 | 0.70 Other | | 0.06226 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688404.0 ave 688404 max 688404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688404 Ave neighs/atom = 86.050500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800132548657, Press = -1.69675993236178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58371.421 -58371.421 -58674.611 -58674.611 293.23383 293.23383 45595.617 45595.617 -3602.6931 -3602.6931 25000 -58377.795 -58377.795 -58679.795 -58679.795 292.08324 292.08324 45588.245 45588.245 -2985.8813 -2985.8813 Loop time of 63.5532 on 1 procs for 1000 steps with 8000 atoms Performance: 1.359 ns/day, 17.654 hours/ns, 15.735 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.032 | 63.032 | 63.032 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057836 | 0.057836 | 0.057836 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.43112 | 0.43112 | 0.43112 | 0.0 | 0.68 Other | | 0.0326 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688390.0 ave 688390 max 688390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688390 Ave neighs/atom = 86.048750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.801001563582, Press = 2.56076570087811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58377.795 -58377.795 -58679.795 -58679.795 292.08324 292.08324 45588.245 45588.245 -2985.8813 -2985.8813 26000 -58367.069 -58367.069 -58676.019 -58676.019 298.80505 298.80505 45573.648 45573.648 -1412.5972 -1412.5972 Loop time of 58.7325 on 1 procs for 1000 steps with 8000 atoms Performance: 1.471 ns/day, 16.315 hours/ns, 17.026 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.265 | 58.265 | 58.265 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097993 | 0.097993 | 0.097993 | 0.0 | 0.17 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.33693 | 0.33693 | 0.33693 | 0.0 | 0.57 Other | | 0.03247 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688376.0 ave 688376 max 688376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688376 Ave neighs/atom = 86.047000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.807886941955, Press = 3.83442962114455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58367.069 -58367.069 -58676.019 -58676.019 298.80505 298.80505 45573.648 45573.648 -1412.5972 -1412.5972 27000 -58371.36 -58371.36 -58678.128 -58678.128 296.69441 296.69441 45556.746 45556.746 79.281412 79.281412 Loop time of 54.3932 on 1 procs for 1000 steps with 8000 atoms Performance: 1.588 ns/day, 15.109 hours/ns, 18.385 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.936 | 53.936 | 53.936 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057696 | 0.057696 | 0.057696 | 0.0 | 0.11 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.36724 | 0.36724 | 0.36724 | 0.0 | 0.68 Other | | 0.03258 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688348.0 ave 688348 max 688348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688348 Ave neighs/atom = 86.043500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.800384064601, Press = 3.93066384892465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58371.36 -58371.36 -58678.128 -58678.128 296.69441 296.69441 45556.746 45556.746 79.281412 79.281412 28000 -58375.487 -58375.487 -58675.8 -58675.8 290.45236 290.45236 45539.358 45539.358 1647.8192 1647.8192 Loop time of 54.5881 on 1 procs for 1000 steps with 8000 atoms Performance: 1.583 ns/day, 15.163 hours/ns, 18.319 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.174 | 54.174 | 54.174 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057005 | 0.057005 | 0.057005 | 0.0 | 0.10 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.32447 | 0.32447 | 0.32447 | 0.0 | 0.59 Other | | 0.03244 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688466.0 ave 688466 max 688466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688466 Ave neighs/atom = 86.058250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.793892003365, Press = 3.76000913017071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58375.487 -58375.487 -58675.8 -58675.8 290.45236 290.45236 45539.358 45539.358 1647.8192 1647.8192 29000 -58369.532 -58369.532 -58676.893 -58676.893 297.26801 297.26801 45503.093 45503.093 5183.5081 5183.5081 Loop time of 53.9956 on 1 procs for 1000 steps with 8000 atoms Performance: 1.600 ns/day, 14.999 hours/ns, 18.520 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.584 | 53.584 | 53.584 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05685 | 0.05685 | 0.05685 | 0.0 | 0.11 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.32281 | 0.32281 | 0.32281 | 0.0 | 0.60 Other | | 0.03188 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688448.0 ave 688448 max 688448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688448 Ave neighs/atom = 86.056000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.809452057822, Press = 1.81263387948799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58369.532 -58369.532 -58676.893 -58676.893 297.26801 297.26801 45503.093 45503.093 5183.5081 5183.5081 30000 -58375.588 -58375.588 -58679.846 -58679.846 294.267 294.267 45536.367 45536.367 1942.4049 1942.4049 Loop time of 55.8527 on 1 procs for 1000 steps with 8000 atoms Performance: 1.547 ns/day, 15.515 hours/ns, 17.904 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.396 | 55.396 | 55.396 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057407 | 0.057407 | 0.057407 | 0.0 | 0.10 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.34664 | 0.34664 | 0.34664 | 0.0 | 0.62 Other | | 0.05224 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688488.0 ave 688488 max 688488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688488 Ave neighs/atom = 86.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868218535179, Press = -1.07072306475929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58375.588 -58375.588 -58679.846 -58679.846 294.267 294.267 45536.367 45536.367 1942.4049 1942.4049 31000 -58371.96 -58371.96 -58672.669 -58672.669 290.83496 290.83496 45567.723 45567.723 -982.90811 -982.90811 Loop time of 54.1536 on 1 procs for 1000 steps with 8000 atoms Performance: 1.595 ns/day, 15.043 hours/ns, 18.466 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.659 | 53.659 | 53.659 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057293 | 0.057293 | 0.057293 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.40488 | 0.40488 | 0.40488 | 0.0 | 0.75 Other | | 0.03222 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688436.0 ave 688436 max 688436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688436 Ave neighs/atom = 86.054500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884620679129, Press = -0.00139264219782798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58371.96 -58371.96 -58672.669 -58672.669 290.83496 290.83496 45567.723 45567.723 -982.90811 -982.90811 32000 -58379.919 -58379.919 -58678.178 -58678.178 288.46556 288.46556 45577.381 45577.381 -2086.5165 -2086.5165 Loop time of 55.4573 on 1 procs for 1000 steps with 8000 atoms Performance: 1.558 ns/day, 15.405 hours/ns, 18.032 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.028 | 55.028 | 55.028 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057742 | 0.057742 | 0.057742 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.33953 | 0.33953 | 0.33953 | 0.0 | 0.61 Other | | 0.03252 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688474.0 ave 688474 max 688474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688474 Ave neighs/atom = 86.059250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849472467378, Press = 1.23609248314823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58379.919 -58379.919 -58678.178 -58678.178 288.46556 288.46556 45577.381 45577.381 -2086.5165 -2086.5165 33000 -58370.226 -58370.226 -58673.512 -58673.512 293.32751 293.32751 45577.921 45577.921 -1897.4774 -1897.4774 Loop time of 55.831 on 1 procs for 1000 steps with 8000 atoms Performance: 1.548 ns/day, 15.509 hours/ns, 17.911 timesteps/s 88.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.383 | 55.383 | 55.383 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057614 | 0.057614 | 0.057614 | 0.0 | 0.10 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.35826 | 0.35826 | 0.35826 | 0.0 | 0.64 Other | | 0.03232 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688414.0 ave 688414 max 688414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688414 Ave neighs/atom = 86.051750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.849029521401, Press = 2.62986925811568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58370.226 -58370.226 -58673.512 -58673.512 293.32751 293.32751 45577.921 45577.921 -1897.4774 -1897.4774 34000 -58379.674 -58379.674 -58679.444 -58679.444 289.92682 289.92682 45557.164 45557.164 -48.69347 -48.69347 Loop time of 53.9863 on 1 procs for 1000 steps with 8000 atoms Performance: 1.600 ns/day, 14.996 hours/ns, 18.523 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.571 | 53.571 | 53.571 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057005 | 0.057005 | 0.057005 | 0.0 | 0.11 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.32586 | 0.32586 | 0.32586 | 0.0 | 0.60 Other | | 0.03205 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688440.0 ave 688440 max 688440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688440 Ave neighs/atom = 86.055000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.821866891482, Press = 5.27441419613383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58379.674 -58379.674 -58679.444 -58679.444 289.92682 289.92682 45557.164 45557.164 -48.69347 -48.69347 35000 -58373.21 -58373.21 -58679.677 -58679.677 296.40373 296.40373 45510.118 45510.118 4351.3755 4351.3755 Loop time of 55.2926 on 1 procs for 1000 steps with 8000 atoms Performance: 1.563 ns/day, 15.359 hours/ns, 18.086 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.863 | 54.863 | 54.863 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058795 | 0.058795 | 0.058795 | 0.0 | 0.11 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.33693 | 0.33693 | 0.33693 | 0.0 | 0.61 Other | | 0.03355 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688424.0 ave 688424 max 688424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688424 Ave neighs/atom = 86.053000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.826295392568, Press = 4.79499628746266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58373.21 -58373.21 -58679.677 -58679.677 296.40373 296.40373 45510.118 45510.118 4351.3755 4351.3755 36000 -58373.15 -58373.15 -58680.744 -58680.744 297.49343 297.49343 45531.753 45531.753 2430.8251 2430.8251 Loop time of 55.1428 on 1 procs for 1000 steps with 8000 atoms Performance: 1.567 ns/day, 15.317 hours/ns, 18.135 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.697 | 54.697 | 54.697 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057401 | 0.057401 | 0.057401 | 0.0 | 0.10 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.35615 | 0.35615 | 0.35615 | 0.0 | 0.65 Other | | 0.03255 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688486.0 ave 688486 max 688486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688486 Ave neighs/atom = 86.060750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.817299326326, Press = 1.48670300414458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58373.15 -58373.15 -58680.744 -58680.744 297.49343 297.49343 45531.753 45531.753 2430.8251 2430.8251 37000 -58378.149 -58378.149 -58676.896 -58676.896 288.93693 288.93693 45547.188 45547.188 796.60163 796.60163 Loop time of 54.6555 on 1 procs for 1000 steps with 8000 atoms Performance: 1.581 ns/day, 15.182 hours/ns, 18.296 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.259 | 54.259 | 54.259 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057732 | 0.057732 | 0.057732 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.30659 | 0.30659 | 0.30659 | 0.0 | 0.56 Other | | 0.03236 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688476.0 ave 688476 max 688476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688476 Ave neighs/atom = 86.059500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.824674731133, Press = 0.278746869355091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58378.149 -58378.149 -58676.896 -58676.896 288.93693 288.93693 45547.188 45547.188 796.60163 796.60163 38000 -58370.213 -58370.213 -58676.751 -58676.751 296.47239 296.47239 45571.786 45571.786 -1277.7091 -1277.7091 Loop time of 50.3686 on 1 procs for 1000 steps with 8000 atoms Performance: 1.715 ns/day, 13.991 hours/ns, 19.854 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.971 | 49.971 | 49.971 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057359 | 0.057359 | 0.057359 | 0.0 | 0.11 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.30815 | 0.30815 | 0.30815 | 0.0 | 0.61 Other | | 0.03239 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688462.0 ave 688462 max 688462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688462 Ave neighs/atom = 86.057750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806289621831, Press = 0.178210035192105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58370.213 -58370.213 -58676.751 -58676.751 296.47239 296.47239 45571.786 45571.786 -1277.7091 -1277.7091 39000 -58383.752 -58383.752 -58680.881 -58680.881 287.37236 287.37236 45590.232 45590.232 -3443.4609 -3443.4609 Loop time of 49.6912 on 1 procs for 1000 steps with 8000 atoms Performance: 1.739 ns/day, 13.803 hours/ns, 20.124 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.297 | 49.297 | 49.297 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057005 | 0.057005 | 0.057005 | 0.0 | 0.11 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.3053 | 0.3053 | 0.3053 | 0.0 | 0.61 Other | | 0.03198 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688454.0 ave 688454 max 688454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688454 Ave neighs/atom = 86.056750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.782530344705, Press = 1.1115897809433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58383.752 -58383.752 -58680.881 -58680.881 287.37236 287.37236 45590.232 45590.232 -3443.4609 -3443.4609 40000 -58372.053 -58372.053 -58675.315 -58675.315 293.30384 293.30384 45600.862 45600.862 -4065.6195 -4065.6195 Loop time of 49.2349 on 1 procs for 1000 steps with 8000 atoms Performance: 1.755 ns/day, 13.676 hours/ns, 20.311 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.838 | 48.838 | 48.838 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05678 | 0.05678 | 0.05678 | 0.0 | 0.12 Output | 5.83e-05 | 5.83e-05 | 5.83e-05 | 0.0 | 0.00 Modify | 0.30775 | 0.30775 | 0.30775 | 0.0 | 0.63 Other | | 0.03211 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688356.0 ave 688356 max 688356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688356 Ave neighs/atom = 86.044500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.7823265031, Press = 3.94986147828721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58372.053 -58372.053 -58675.315 -58675.315 293.30384 293.30384 45600.862 45600.862 -4065.6195 -4065.6195 41000 -58372.268 -58372.268 -58673.099 -58673.099 290.95328 290.95328 45554.794 45554.794 359.12261 359.12261 Loop time of 48.3638 on 1 procs for 1000 steps with 8000 atoms Performance: 1.786 ns/day, 13.434 hours/ns, 20.677 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.969 | 47.969 | 47.969 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057538 | 0.057538 | 0.057538 | 0.0 | 0.12 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.30578 | 0.30578 | 0.30578 | 0.0 | 0.63 Other | | 0.03177 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688376.0 ave 688376 max 688376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688376 Ave neighs/atom = 86.047000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.785735696273, Press = 3.2121119925077 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58372.268 -58372.268 -58673.099 -58673.099 290.95328 290.95328 45554.794 45554.794 359.12261 359.12261 42000 -58378.395 -58378.395 -58676.638 -58676.638 288.44869 288.44869 45541.322 45541.322 1434.9837 1434.9837 Loop time of 49.0729 on 1 procs for 1000 steps with 8000 atoms Performance: 1.761 ns/day, 13.631 hours/ns, 20.378 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.678 | 48.678 | 48.678 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056794 | 0.056794 | 0.056794 | 0.0 | 0.12 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.30564 | 0.30564 | 0.30564 | 0.0 | 0.62 Other | | 0.03209 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688458.0 ave 688458 max 688458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688458 Ave neighs/atom = 86.057250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.789170259137, Press = 2.30928172855343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58378.395 -58378.395 -58676.638 -58676.638 288.44869 288.44869 45541.322 45541.322 1434.9837 1434.9837 43000 -58371.786 -58371.786 -58677.611 -58677.611 295.78342 295.78342 45537.088 45537.088 1943.2335 1943.2335 Loop time of 49.3004 on 1 procs for 1000 steps with 8000 atoms Performance: 1.753 ns/day, 13.695 hours/ns, 20.284 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.907 | 48.907 | 48.907 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056762 | 0.056762 | 0.056762 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.30498 | 0.30498 | 0.30498 | 0.0 | 0.62 Other | | 0.03207 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688496.0 ave 688496 max 688496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688496 Ave neighs/atom = 86.062000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.771411251339, Press = 1.41742136040726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58371.786 -58371.786 -58677.611 -58677.611 295.78342 295.78342 45537.088 45537.088 1943.2335 1943.2335 44000 -58379.872 -58379.872 -58678.631 -58678.631 288.94887 288.94887 45539.693 45539.693 1561.2905 1561.2905 Loop time of 48.6818 on 1 procs for 1000 steps with 8000 atoms Performance: 1.775 ns/day, 13.523 hours/ns, 20.542 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.289 | 48.289 | 48.289 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056552 | 0.056552 | 0.056552 | 0.0 | 0.12 Output | 6.24e-05 | 6.24e-05 | 6.24e-05 | 0.0 | 0.00 Modify | 0.30356 | 0.30356 | 0.30356 | 0.0 | 0.62 Other | | 0.03214 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688444.0 ave 688444 max 688444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688444 Ave neighs/atom = 86.055500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.75538735339, Press = -0.0472468808549914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58379.872 -58379.872 -58678.631 -58678.631 288.94887 288.94887 45539.693 45539.693 1561.2905 1561.2905 45000 -58369.764 -58369.764 -58673.913 -58673.913 294.16114 294.16114 45574.465 45574.465 -1472.0089 -1472.0089 Loop time of 49.7553 on 1 procs for 1000 steps with 8000 atoms Performance: 1.736 ns/day, 13.821 hours/ns, 20.098 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.359 | 49.359 | 49.359 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056745 | 0.056745 | 0.056745 | 0.0 | 0.11 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.30693 | 0.30693 | 0.30693 | 0.0 | 0.62 Other | | 0.03216 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688428.0 ave 688428 max 688428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688428 Ave neighs/atom = 86.053500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.741993179376, Press = -1.6617347898633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58369.764 -58369.764 -58673.913 -58673.913 294.16114 294.16114 45574.465 45574.465 -1472.0089 -1472.0089 46000 -58366.166 -58366.166 -58673.461 -58673.461 297.20449 297.20449 45589.349 45589.349 -2912.2388 -2912.2388 Loop time of 50.3563 on 1 procs for 1000 steps with 8000 atoms Performance: 1.716 ns/day, 13.988 hours/ns, 19.858 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.959 | 49.959 | 49.959 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057233 | 0.057233 | 0.057233 | 0.0 | 0.11 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.30788 | 0.30788 | 0.30788 | 0.0 | 0.61 Other | | 0.03238 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688378.0 ave 688378 max 688378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688378 Ave neighs/atom = 86.047250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.748730428475, Press = 0.745495849510396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58366.166 -58366.166 -58673.461 -58673.461 297.20449 297.20449 45589.349 45589.349 -2912.2388 -2912.2388 47000 -58374.095 -58374.095 -58675.898 -58675.898 291.89284 291.89284 45571.482 45571.482 -1297.1387 -1297.1387 Loop time of 48.9807 on 1 procs for 1000 steps with 8000 atoms Performance: 1.764 ns/day, 13.606 hours/ns, 20.416 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.587 | 48.587 | 48.587 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056645 | 0.056645 | 0.056645 | 0.0 | 0.12 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.30469 | 0.30469 | 0.30469 | 0.0 | 0.62 Other | | 0.03205 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688386.0 ave 688386 max 688386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688386 Ave neighs/atom = 86.048250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.787388990914, Press = 1.68764298790035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58374.095 -58374.095 -58675.898 -58675.898 291.89284 291.89284 45571.482 45571.482 -1297.1387 -1297.1387 48000 -58364.647 -58364.647 -58673.428 -58673.428 298.64152 298.64152 45561.864 45561.864 -289.1115 -289.1115 Loop time of 50.1122 on 1 procs for 1000 steps with 8000 atoms Performance: 1.724 ns/day, 13.920 hours/ns, 19.955 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.715 | 49.715 | 49.715 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057097 | 0.057097 | 0.057097 | 0.0 | 0.11 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.30775 | 0.30775 | 0.30775 | 0.0 | 0.61 Other | | 0.03246 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688360.0 ave 688360 max 688360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688360 Ave neighs/atom = 86.045000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.813028038756, Press = 2.18769291711583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58364.647 -58364.647 -58673.428 -58673.428 298.64152 298.64152 45561.864 45561.864 -289.1115 -289.1115 49000 -58371.458 -58371.458 -58676.137 -58676.137 294.67504 294.67504 45540.875 45540.875 1555.0186 1555.0186 Loop time of 49.3322 on 1 procs for 1000 steps with 8000 atoms Performance: 1.751 ns/day, 13.703 hours/ns, 20.271 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.938 | 48.938 | 48.938 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056689 | 0.056689 | 0.056689 | 0.0 | 0.11 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.30559 | 0.30559 | 0.30559 | 0.0 | 0.62 Other | | 0.03197 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688416.0 ave 688416 max 688416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688416 Ave neighs/atom = 86.052000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.830876358687, Press = 2.40668703302018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58371.458 -58371.458 -58676.137 -58676.137 294.67504 294.67504 45540.875 45540.875 1555.0186 1555.0186 50000 -58373.306 -58373.306 -58682.943 -58682.943 299.46927 299.46927 45510.487 45510.487 4367.8629 4367.8629 Loop time of 48.8733 on 1 procs for 1000 steps with 8000 atoms Performance: 1.768 ns/day, 13.576 hours/ns, 20.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.481 | 48.481 | 48.481 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056947 | 0.056947 | 0.056947 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.30327 | 0.30327 | 0.30327 | 0.0 | 0.62 Other | | 0.03193 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688470.0 ave 688470 max 688470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688470 Ave neighs/atom = 86.058750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.838167355458, Press = 1.31841372821528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58373.306 -58373.306 -58682.943 -58682.943 299.46927 299.46927 45510.487 45510.487 4367.8629 4367.8629 51000 -58367.234 -58367.234 -58674.445 -58674.445 297.12298 297.12298 45536.094 45536.094 2274.9433 2274.9433 Loop time of 49.9801 on 1 procs for 1000 steps with 8000 atoms Performance: 1.729 ns/day, 13.883 hours/ns, 20.008 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.582 | 49.582 | 49.582 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05805 | 0.05805 | 0.05805 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.30751 | 0.30751 | 0.30751 | 0.0 | 0.62 Other | | 0.03244 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688462.0 ave 688462 max 688462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688462 Ave neighs/atom = 86.057750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848759605972, Press = -0.266905113653893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58367.234 -58367.234 -58674.445 -58674.445 297.12298 297.12298 45536.094 45536.094 2274.9433 2274.9433 52000 -58372.532 -58372.532 -58678.193 -58678.193 295.62373 295.62373 45564.399 45564.399 -590.4239 -590.4239 Loop time of 49.1255 on 1 procs for 1000 steps with 8000 atoms Performance: 1.759 ns/day, 13.646 hours/ns, 20.356 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.734 | 48.734 | 48.734 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056398 | 0.056398 | 0.056398 | 0.0 | 0.11 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.30319 | 0.30319 | 0.30319 | 0.0 | 0.62 Other | | 0.03204 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688438.0 ave 688438 max 688438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688438 Ave neighs/atom = 86.054750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.86547467457, Press = 0.126970143754137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58372.532 -58372.532 -58678.193 -58678.193 295.62373 295.62373 45564.399 45564.399 -590.4239 -590.4239 53000 -58369.871 -58369.871 -58668.146 -58668.146 288.48079 288.48079 45580.031 45580.031 -2003.8768 -2003.8768 Loop time of 46.6133 on 1 procs for 1000 steps with 8000 atoms Performance: 1.854 ns/day, 12.948 hours/ns, 21.453 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.23 | 46.23 | 46.23 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054891 | 0.054891 | 0.054891 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.29761 | 0.29761 | 0.29761 | 0.0 | 0.64 Other | | 0.03084 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688424.0 ave 688424 max 688424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688424 Ave neighs/atom = 86.053000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.898009238888, Press = 0.736510413015478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58369.871 -58369.871 -58668.146 -58668.146 288.48079 288.48079 45580.031 45580.031 -2003.8768 -2003.8768 54000 -58369.113 -58369.113 -58668.711 -58668.711 289.7593 289.7593 45580.301 45580.301 -1789.521 -1789.521 Loop time of 44.5981 on 1 procs for 1000 steps with 8000 atoms Performance: 1.937 ns/day, 12.388 hours/ns, 22.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.226 | 44.226 | 44.226 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052829 | 0.052829 | 0.052829 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.28888 | 0.28888 | 0.28888 | 0.0 | 0.65 Other | | 0.02999 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688396.0 ave 688396 max 688396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688396 Ave neighs/atom = 86.049500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.893609593203, Press = 1.67942722871324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58369.113 -58369.113 -58668.711 -58668.711 289.7593 289.7593 45580.301 45580.301 -1789.521 -1789.521 55000 -58372.124 -58372.124 -58677.071 -58677.071 294.93343 294.93343 45562.813 45562.813 -549.67843 -549.67843 Loop time of 44.3339 on 1 procs for 1000 steps with 8000 atoms Performance: 1.949 ns/day, 12.315 hours/ns, 22.556 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.964 | 43.964 | 43.964 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052311 | 0.052311 | 0.052311 | 0.0 | 0.12 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.28825 | 0.28825 | 0.28825 | 0.0 | 0.65 Other | | 0.02982 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688412.0 ave 688412 max 688412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688412 Ave neighs/atom = 86.051500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878764820492, Press = 2.59424929862791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58372.124 -58372.124 -58677.071 -58677.071 294.93343 294.93343 45562.813 45562.813 -549.67843 -549.67843 56000 -58372.456 -58372.456 -58675.776 -58675.776 293.35951 293.35951 45528.178 45528.178 2927.7794 2927.7794 Loop time of 43.9531 on 1 procs for 1000 steps with 8000 atoms Performance: 1.966 ns/day, 12.209 hours/ns, 22.752 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.583 | 43.583 | 43.583 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052806 | 0.052806 | 0.052806 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28734 | 0.28734 | 0.28734 | 0.0 | 0.65 Other | | 0.02957 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688440.0 ave 688440 max 688440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688440 Ave neighs/atom = 86.055000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.862068830065, Press = 2.89850981606018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58372.456 -58372.456 -58675.776 -58675.776 293.35951 293.35951 45528.178 45528.178 2927.7794 2927.7794 57000 -58376.81 -58376.81 -58677.234 -58677.234 290.55954 290.55954 45518.788 45518.788 3647.4176 3647.4176 Loop time of 44.3314 on 1 procs for 1000 steps with 8000 atoms Performance: 1.949 ns/day, 12.314 hours/ns, 22.557 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.961 | 43.961 | 43.961 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052352 | 0.052352 | 0.052352 | 0.0 | 0.12 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.28839 | 0.28839 | 0.28839 | 0.0 | 0.65 Other | | 0.02973 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688494.0 ave 688494 max 688494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688494 Ave neighs/atom = 86.061750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.874396793196, Press = 1.16830256591239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58376.81 -58376.81 -58677.234 -58677.234 290.55954 290.55954 45518.788 45518.788 3647.4176 3647.4176 58000 -58370.185 -58370.185 -58675.401 -58675.401 295.19422 295.19422 45550.506 45550.506 860.56033 860.56033 Loop time of 42.4849 on 1 procs for 1000 steps with 8000 atoms Performance: 2.034 ns/day, 11.801 hours/ns, 23.538 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.122 | 42.122 | 42.122 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051494 | 0.051494 | 0.051494 | 0.0 | 0.12 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.28214 | 0.28214 | 0.28214 | 0.0 | 0.66 Other | | 0.02887 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688482.0 ave 688482 max 688482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688482 Ave neighs/atom = 86.060250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.89949809293, Press = 0.666178217061273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58370.185 -58370.185 -58675.401 -58675.401 295.19422 295.19422 45550.506 45550.506 860.56033 860.56033 59000 -58372.054 -58372.054 -58676.087 -58676.087 294.0498 294.0498 45562.09 45562.09 -190.95534 -190.95534 Loop time of 41.3061 on 1 procs for 1000 steps with 8000 atoms Performance: 2.092 ns/day, 11.474 hours/ns, 24.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.949 | 40.949 | 40.949 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050314 | 0.050314 | 0.050314 | 0.0 | 0.12 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.27866 | 0.27866 | 0.27866 | 0.0 | 0.67 Other | | 0.02832 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688446.0 ave 688446 max 688446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688446 Ave neighs/atom = 86.055750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.91635464302, Press = 0.554569937980164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58372.054 -58372.054 -58676.087 -58676.087 294.0498 294.0498 45562.09 45562.09 -190.95534 -190.95534 60000 -58368.371 -58368.371 -58674.496 -58674.496 296.07212 296.07212 45573.64 45573.64 -1261.104 -1261.104 Loop time of 41.5539 on 1 procs for 1000 steps with 8000 atoms Performance: 2.079 ns/day, 11.543 hours/ns, 24.065 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.197 | 41.197 | 41.197 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050447 | 0.050447 | 0.050447 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.27789 | 0.27789 | 0.27789 | 0.0 | 0.67 Other | | 0.02832 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688426.0 ave 688426 max 688426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688426 Ave neighs/atom = 86.053250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.952381740932, Press = 0.744549883416076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58368.371 -58368.371 -58674.496 -58674.496 296.07212 296.07212 45573.64 45573.64 -1261.104 -1261.104 61000 -58371.42 -58371.42 -58677.796 -58677.796 296.31572 296.31572 45594.095 45594.095 -3433.194 -3433.194 Loop time of 42.8044 on 1 procs for 1000 steps with 8000 atoms Performance: 2.018 ns/day, 11.890 hours/ns, 23.362 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.441 | 42.441 | 42.441 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051268 | 0.051268 | 0.051268 | 0.0 | 0.12 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.28285 | 0.28285 | 0.28285 | 0.0 | 0.66 Other | | 0.02901 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688412.0 ave 688412 max 688412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688412 Ave neighs/atom = 86.051500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.961151666204, Press = 1.42671251142915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58371.42 -58371.42 -58677.796 -58677.796 296.31572 296.31572 45594.095 45594.095 -3433.194 -3433.194 62000 -58371.642 -58371.642 -58671.623 -58671.623 290.13092 290.13092 45571.603 45571.603 -1149.3125 -1149.3125 Loop time of 42.1404 on 1 procs for 1000 steps with 8000 atoms Performance: 2.050 ns/day, 11.706 hours/ns, 23.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.781 | 41.781 | 41.781 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050605 | 0.050605 | 0.050605 | 0.0 | 0.12 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.2806 | 0.2806 | 0.2806 | 0.0 | 0.67 Other | | 0.02857 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688394.0 ave 688394 max 688394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688394 Ave neighs/atom = 86.049250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.983502315273, Press = 2.67485033304053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58371.642 -58371.642 -58671.623 -58671.623 290.13092 290.13092 45571.603 45571.603 -1149.3125 -1149.3125 63000 -58370.943 -58370.943 -58673.376 -58673.376 292.50272 292.50272 45544.561 45544.561 1295.3284 1295.3284 Loop time of 42.2053 on 1 procs for 1000 steps with 8000 atoms Performance: 2.047 ns/day, 11.724 hours/ns, 23.694 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.846 | 41.846 | 41.846 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050887 | 0.050887 | 0.050887 | 0.0 | 0.12 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.27985 | 0.27985 | 0.27985 | 0.0 | 0.66 Other | | 0.02872 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688438.0 ave 688438 max 688438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688438 Ave neighs/atom = 86.054750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.984797542915, Press = 2.10760327804646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58370.943 -58370.943 -58673.376 -58673.376 292.50272 292.50272 45544.561 45544.561 1295.3284 1295.3284 64000 -58375.193 -58375.193 -58674.035 -58674.035 289.02864 289.02864 45532.744 45532.744 2398.1434 2398.1434 Loop time of 42.9747 on 1 procs for 1000 steps with 8000 atoms Performance: 2.010 ns/day, 11.937 hours/ns, 23.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.612 | 42.612 | 42.612 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051183 | 0.051183 | 0.051183 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.28258 | 0.28258 | 0.28258 | 0.0 | 0.66 Other | | 0.02896 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688526.0 ave 688526 max 688526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688526 Ave neighs/atom = 86.065750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.013366684365, Press = 1.32405091412045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58375.193 -58375.193 -58674.035 -58674.035 289.02864 289.02864 45532.744 45532.744 2398.1434 2398.1434 65000 -58369.797 -58369.797 -58672.113 -58672.113 292.38948 292.38948 45545.365 45545.365 1420.0854 1420.0854 Loop time of 41.7466 on 1 procs for 1000 steps with 8000 atoms Performance: 2.070 ns/day, 11.596 hours/ns, 23.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.387 | 41.387 | 41.387 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050891 | 0.050891 | 0.050891 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.28009 | 0.28009 | 0.28009 | 0.0 | 0.67 Other | | 0.02847 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688518.0 ave 688518 max 688518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688518 Ave neighs/atom = 86.064750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.017317157937, Press = 0.698146881053031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58369.797 -58369.797 -58672.113 -58672.113 292.38948 292.38948 45545.365 45545.365 1420.0854 1420.0854 66000 -58378.246 -58378.246 -58677.662 -58677.662 289.58356 289.58356 45553.792 45553.792 27.53147 27.53147 Loop time of 41.0099 on 1 procs for 1000 steps with 8000 atoms Performance: 2.107 ns/day, 11.392 hours/ns, 24.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.655 | 40.655 | 40.655 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050026 | 0.050026 | 0.050026 | 0.0 | 0.12 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.27692 | 0.27692 | 0.27692 | 0.0 | 0.68 Other | | 0.02822 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688458.0 ave 688458 max 688458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688458 Ave neighs/atom = 86.057250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.018916944162, Press = 0.658976814083975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58378.246 -58378.246 -58677.662 -58677.662 289.58356 289.58356 45553.792 45553.792 27.53147 27.53147 67000 -58375.129 -58375.129 -58675.595 -58675.595 290.59919 290.59919 45563.138 45563.138 -622.69979 -622.69979 Loop time of 39.381 on 1 procs for 1000 steps with 8000 atoms Performance: 2.194 ns/day, 10.939 hours/ns, 25.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.033 | 39.033 | 39.033 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048475 | 0.048475 | 0.048475 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.27194 | 0.27194 | 0.27194 | 0.0 | 0.69 Other | | 0.02739 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688506.0 ave 688506 max 688506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688506 Ave neighs/atom = 86.063250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.031122321797, Press = 0.777097877392636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58375.129 -58375.129 -58675.595 -58675.595 290.59919 290.59919 45563.138 45563.138 -622.69979 -622.69979 68000 -58366.602 -58366.602 -58672.975 -58672.975 296.31236 296.31236 45566.788 45566.788 -740.94505 -740.94505 Loop time of 40.3662 on 1 procs for 1000 steps with 8000 atoms Performance: 2.140 ns/day, 11.213 hours/ns, 24.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.016 | 40.016 | 40.016 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048786 | 0.048786 | 0.048786 | 0.0 | 0.12 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.27389 | 0.27389 | 0.27389 | 0.0 | 0.68 Other | | 0.02765 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688406.0 ave 688406 max 688406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688406 Ave neighs/atom = 86.050750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.047397507737, Press = 1.00542832304765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58366.602 -58366.602 -58672.975 -58672.975 296.31236 296.31236 45566.788 45566.788 -740.94505 -740.94505 69000 -58373.655 -58373.655 -58674.904 -58674.904 291.35645 291.35645 45564.12 45564.12 -809.26581 -809.26581 Loop time of 40.8617 on 1 procs for 1000 steps with 8000 atoms Performance: 2.114 ns/day, 11.350 hours/ns, 24.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.509 | 40.509 | 40.509 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048928 | 0.048928 | 0.048928 | 0.0 | 0.12 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.27562 | 0.27562 | 0.27562 | 0.0 | 0.67 Other | | 0.02767 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688498.0 ave 688498 max 688498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688498 Ave neighs/atom = 86.062250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.071679084917, Press = 1.39342922526493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58373.655 -58373.655 -58674.904 -58674.904 291.35645 291.35645 45564.12 45564.12 -809.26581 -809.26581 70000 -58367.026 -58367.026 -58673.064 -58673.064 295.98842 295.98842 45542.066 45542.066 1606.7089 1606.7089 Loop time of 39.0176 on 1 procs for 1000 steps with 8000 atoms Performance: 2.214 ns/day, 10.838 hours/ns, 25.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.673 | 38.673 | 38.673 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047934 | 0.047934 | 0.047934 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.26987 | 0.26987 | 0.26987 | 0.0 | 0.69 Other | | 0.02693 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688458.0 ave 688458 max 688458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688458 Ave neighs/atom = 86.057250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.077594844101, Press = 1.97472106166615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58367.026 -58367.026 -58673.064 -58673.064 295.98842 295.98842 45542.066 45542.066 1606.7089 1606.7089 71000 -58375.269 -58375.269 -58677.304 -58677.304 292.11708 292.11708 45519.161 45519.161 3562.5482 3562.5482 Loop time of 41.496 on 1 procs for 1000 steps with 8000 atoms Performance: 2.082 ns/day, 11.527 hours/ns, 24.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.141 | 41.141 | 41.141 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049406 | 0.049406 | 0.049406 | 0.0 | 0.12 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.27735 | 0.27735 | 0.27735 | 0.0 | 0.67 Other | | 0.02808 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688478.0 ave 688478 max 688478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688478 Ave neighs/atom = 86.059750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.092629235636, Press = 1.20903203861852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58375.269 -58375.269 -58677.304 -58677.304 292.11708 292.11708 45519.161 45519.161 3562.5482 3562.5482 72000 -58373.613 -58373.613 -58673.208 -58673.208 289.7575 289.7575 45538.814 45538.814 2024.2221 2024.2221 Loop time of 40.1692 on 1 procs for 1000 steps with 8000 atoms Performance: 2.151 ns/day, 11.158 hours/ns, 24.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.819 | 39.819 | 39.819 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049806 | 0.049806 | 0.049806 | 0.0 | 0.12 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.27329 | 0.27329 | 0.27329 | 0.0 | 0.68 Other | | 0.02742 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688510.0 ave 688510 max 688510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688510 Ave neighs/atom = 86.063750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.095843134526, Press = 0.337465634369846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58373.613 -58373.613 -58673.208 -58673.208 289.7575 289.7575 45538.814 45538.814 2024.2221 2024.2221 73000 -58367.629 -58367.629 -58670.976 -58670.976 293.38542 293.38542 45561.908 45561.908 -75.975363 -75.975363 Loop time of 39.9201 on 1 procs for 1000 steps with 8000 atoms Performance: 2.164 ns/day, 11.089 hours/ns, 25.050 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.571 | 39.571 | 39.571 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048541 | 0.048541 | 0.048541 | 0.0 | 0.12 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.27328 | 0.27328 | 0.27328 | 0.0 | 0.68 Other | | 0.02737 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688460.0 ave 688460 max 688460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688460 Ave neighs/atom = 86.057500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.098128643949, Press = 0.327280630513118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -58367.629 -58367.629 -58670.976 -58670.976 293.38542 293.38542 45561.908 45561.908 -75.975363 -75.975363 74000 -58371.151 -58371.151 -58673.814 -58673.814 292.7243 292.7243 45565.061 45565.061 -613.15753 -613.15753 Loop time of 40.56 on 1 procs for 1000 steps with 8000 atoms Performance: 2.130 ns/day, 11.267 hours/ns, 24.655 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.208 | 40.208 | 40.208 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049005 | 0.049005 | 0.049005 | 0.0 | 0.12 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27522 | 0.27522 | 0.27522 | 0.0 | 0.68 Other | | 0.02781 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688412.0 ave 688412 max 688412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688412 Ave neighs/atom = 86.051500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.105810647511, Press = 0.709537726737942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -58371.151 -58371.151 -58673.814 -58673.814 292.7243 292.7243 45565.061 45565.061 -613.15753 -613.15753 75000 -58371.465 -58371.465 -58673.271 -58673.271 291.89551 291.89551 45562.001 45562.001 -313.48437 -313.48437 Loop time of 39.9603 on 1 procs for 1000 steps with 8000 atoms Performance: 2.162 ns/day, 11.100 hours/ns, 25.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.612 | 39.612 | 39.612 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048635 | 0.048635 | 0.048635 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.27259 | 0.27259 | 0.27259 | 0.0 | 0.68 Other | | 0.02734 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688370.0 ave 688370 max 688370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688370 Ave neighs/atom = 86.046250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.123484438458, Press = 0.803300646433494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -58371.465 -58371.465 -58673.271 -58673.271 291.89551 291.89551 45562.001 45562.001 -313.48437 -313.48437 76000 -58378.215 -58378.215 -58682.224 -58682.224 294.02577 294.02577 45556.863 45556.863 -48.092486 -48.092486 Loop time of 38.9777 on 1 procs for 1000 steps with 8000 atoms Performance: 2.217 ns/day, 10.827 hours/ns, 25.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.633 | 38.633 | 38.633 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047947 | 0.047947 | 0.047947 | 0.0 | 0.12 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.2699 | 0.2699 | 0.2699 | 0.0 | 0.69 Other | | 0.02697 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688506.0 ave 688506 max 688506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688506 Ave neighs/atom = 86.063250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.116582988183, Press = 0.81115756813888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -58378.215 -58378.215 -58682.224 -58682.224 294.02577 294.02577 45556.863 45556.863 -48.092486 -48.092486 77000 -58373.626 -58373.626 -58676.705 -58676.705 293.12647 293.12647 45558.596 45558.596 -37.070115 -37.070115 Loop time of 39.9722 on 1 procs for 1000 steps with 8000 atoms Performance: 2.162 ns/day, 11.103 hours/ns, 25.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.623 | 39.623 | 39.623 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048719 | 0.048719 | 0.048719 | 0.0 | 0.12 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.27313 | 0.27313 | 0.27313 | 0.0 | 0.68 Other | | 0.02749 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688378.0 ave 688378 max 688378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688378 Ave neighs/atom = 86.047250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.115112247872, Press = 0.775861358382623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -58373.626 -58373.626 -58676.705 -58676.705 293.12647 293.12647 45558.596 45558.596 -37.070115 -37.070115 78000 -58366.288 -58366.288 -58669.87 -58669.87 293.61308 293.61308 45563.194 45563.194 -102.82176 -102.82176 Loop time of 40.5352 on 1 procs for 1000 steps with 8000 atoms Performance: 2.131 ns/day, 11.260 hours/ns, 24.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.185 | 40.185 | 40.185 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048831 | 0.048831 | 0.048831 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.27406 | 0.27406 | 0.27406 | 0.0 | 0.68 Other | | 0.02768 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688480.0 ave 688480 max 688480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688480 Ave neighs/atom = 86.060000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.118555401397, Press = 0.857424405661655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -58366.288 -58366.288 -58669.87 -58669.87 293.61308 293.61308 45563.194 45563.194 -102.82176 -102.82176 79000 -58374.244 -58374.244 -58678.39 -58678.39 294.15874 294.15874 45548.13 45548.13 964.90682 964.90682 Loop time of 39.8416 on 1 procs for 1000 steps with 8000 atoms Performance: 2.169 ns/day, 11.067 hours/ns, 25.099 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.494 | 39.494 | 39.494 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048396 | 0.048396 | 0.048396 | 0.0 | 0.12 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.2724 | 0.2724 | 0.2724 | 0.0 | 0.68 Other | | 0.0272 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688518.0 ave 688518 max 688518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688518 Ave neighs/atom = 86.064750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.136341825409, Press = 1.13097024018068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -58374.244 -58374.244 -58678.39 -58678.39 294.15874 294.15874 45548.13 45548.13 964.90682 964.90682 80000 -58367.64 -58367.64 -58677.49 -58677.49 299.67517 299.67517 45532.916 45532.916 2562.2368 2562.2368 Loop time of 39.9317 on 1 procs for 1000 steps with 8000 atoms Performance: 2.164 ns/day, 11.092 hours/ns, 25.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.584 | 39.584 | 39.584 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04845 | 0.04845 | 0.04845 | 0.0 | 0.12 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.27249 | 0.27249 | 0.27249 | 0.0 | 0.68 Other | | 0.02721 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688492.0 ave 688492 max 688492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688492 Ave neighs/atom = 86.061500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.150782477874, Press = 0.807494246122248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.81 | 10.81 | 10.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -58367.64 -58367.64 -58677.49 -58677.49 299.67517 299.67517 45532.916 45532.916 2562.2368 2562.2368 81000 -58370.298 -58370.298 -58676.879 -58676.879 296.51358 296.51358 45532.016 45532.016 2652.8971 2652.8971 Loop time of 39.2612 on 1 procs for 1000 steps with 8000 atoms Performance: 2.201 ns/day, 10.906 hours/ns, 25.470 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.915 | 38.915 | 38.915 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048272 | 0.048272 | 0.048272 | 0.0 | 0.12 Output | 3.44e-05 | 3.44e-05 | 3.44e-05 | 0.0 | 0.00 Modify | 0.27036 | 0.27036 | 0.27036 | 0.0 | 0.69 Other | | 0.02703 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 688464.0 ave 688464 max 688464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 688464 Ave neighs/atom = 86.058000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 45557.8526231579 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0