# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.35871958732605*${_u_distance} variable latticeconst_converted equal 4.35871958732605*1 lattice bcc ${latticeconst_converted} lattice bcc 4.35871958732605 Lattice spacing in x,y,z = 4.35872 4.35872 4.35872 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (43.5872 43.5872 43.5872) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000332832 secs variable mass_converted equal 151.964*${_u_mass} variable mass_converted equal 151.964*1 # specify which KIM Model to use pair_style kim LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 pair_coeff * * Eu mass 1 ${mass_converted} mass 1 151.964 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 82808.8570436932 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 82808.8570436932/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 82808.8570436932/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 82808.8570436932/(1*1*${_u_distance}) variable V0_metal equal 82808.8570436932/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 82808.8570436932*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 82808.8570436932 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 20.5307 ghost atom cutoff = 20.5307 binsize = 10.2653, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 20.5307 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -6758.1546 -6758.1546 -6844.2376 -6844.2376 333.15 333.15 82808.857 82808.857 1110.367 1110.367 1000 -6719.7842 -6719.7842 -6807.0791 -6807.0791 337.8401 337.8401 83454.335 83454.335 -1056.5095 -1056.5095 Loop time of 51.2491 on 1 procs for 1000 steps with 2000 atoms Performance: 1.686 ns/day, 14.236 hours/ns, 19.513 timesteps/s 23.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.216 | 50.216 | 50.216 | 0.0 | 97.98 Neigh | 0.16439 | 0.16439 | 0.16439 | 0.0 | 0.32 Comm | 0.32927 | 0.32927 | 0.32927 | 0.0 | 0.64 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48226 | 0.48226 | 0.48226 | 0.0 | 0.94 Other | | 0.0575 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.76838e+06 ave 1.76838e+06 max 1.76838e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1768382 Ave neighs/atom = 884.191 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -6719.7842 -6719.7842 -6807.0791 -6807.0791 337.8401 337.8401 83454.335 83454.335 -1056.5095 -1056.5095 2000 -6760.7502 -6760.7502 -6848.5606 -6848.5606 339.83524 339.83524 83100.067 83100.067 186.33069 186.33069 Loop time of 52.4634 on 1 procs for 1000 steps with 2000 atoms Performance: 1.647 ns/day, 14.573 hours/ns, 19.061 timesteps/s 23.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.486 | 51.486 | 51.486 | 0.0 | 98.14 Neigh | 0.453 | 0.453 | 0.453 | 0.0 | 0.86 Comm | 0.23862 | 0.23862 | 0.23862 | 0.0 | 0.45 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.23805 | 0.23805 | 0.23805 | 0.0 | 0.45 Other | | 0.04719 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12835 ave 12835 max 12835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7555e+06 ave 1.7555e+06 max 1.7555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755500 Ave neighs/atom = 877.75 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -6760.7502 -6760.7502 -6848.5606 -6848.5606 339.83524 339.83524 83100.067 83100.067 186.33069 186.33069 3000 -6813.7398 -6813.7398 -6896.7228 -6896.7228 321.15262 321.15262 82786.144 82786.144 347.2946 347.2946 Loop time of 51.3549 on 1 procs for 1000 steps with 2000 atoms Performance: 1.682 ns/day, 14.265 hours/ns, 19.472 timesteps/s 23.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.119 | 50.119 | 50.119 | 0.0 | 97.59 Neigh | 0.5042 | 0.5042 | 0.5042 | 0.0 | 0.98 Comm | 0.32778 | 0.32778 | 0.32778 | 0.0 | 0.64 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.32653 | 0.32653 | 0.32653 | 0.0 | 0.64 Other | | 0.07699 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12691 ave 12691 max 12691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75736e+06 ave 1.75736e+06 max 1.75736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757356 Ave neighs/atom = 878.678 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -6813.7398 -6813.7398 -6896.7228 -6896.7228 321.15262 321.15262 82786.144 82786.144 347.2946 347.2946 4000 -6801.8844 -6801.8844 -6891.5796 -6891.5796 347.12967 347.12967 82881.214 82881.214 -295.01814 -295.01814 Loop time of 49.0874 on 1 procs for 1000 steps with 2000 atoms Performance: 1.760 ns/day, 13.635 hours/ns, 20.372 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.828 | 47.828 | 47.828 | 0.0 | 97.43 Neigh | 0.31301 | 0.31301 | 0.31301 | 0.0 | 0.64 Comm | 0.34099 | 0.34099 | 0.34099 | 0.0 | 0.69 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49823 | 0.49823 | 0.49823 | 0.0 | 1.01 Other | | 0.1075 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12707 ave 12707 max 12707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75489e+06 ave 1.75489e+06 max 1.75489e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754894 Ave neighs/atom = 877.447 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -6801.8844 -6801.8844 -6891.5796 -6891.5796 347.12967 347.12967 82881.214 82881.214 -295.01814 -295.01814 5000 -6808.8714 -6808.8714 -6896.068 -6896.068 337.46007 337.46007 82803.862 82803.862 247.49666 247.49666 Loop time of 45.5617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.896 ns/day, 12.656 hours/ns, 21.948 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.54 | 44.54 | 44.54 | 0.0 | 97.76 Neigh | 0.15657 | 0.15657 | 0.15657 | 0.0 | 0.34 Comm | 0.30679 | 0.30679 | 0.30679 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.467 | 0.467 | 0.467 | 0.0 | 1.02 Other | | 0.09116 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12709 ave 12709 max 12709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75526e+06 ave 1.75526e+06 max 1.75526e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755256 Ave neighs/atom = 877.628 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 344.369363872436, Press = -40.9551082341591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -6808.8714 -6808.8714 -6896.068 -6896.068 337.46007 337.46007 82803.862 82803.862 247.49666 247.49666 6000 -6812.1181 -6812.1181 -6896.7608 -6896.7608 327.57575 327.57575 82862.199 82862.199 -435.38889 -435.38889 Loop time of 48.1008 on 1 procs for 1000 steps with 2000 atoms Performance: 1.796 ns/day, 13.361 hours/ns, 20.790 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.35 | 47.35 | 47.35 | 0.0 | 98.44 Neigh | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.33 Comm | 0.29861 | 0.29861 | 0.29861 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27365 | 0.27365 | 0.27365 | 0.0 | 0.57 Other | | 0.01966 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12695 ave 12695 max 12695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75654e+06 ave 1.75654e+06 max 1.75654e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756544 Ave neighs/atom = 878.272 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.840731872757, Press = -4.34884727256089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -6812.1181 -6812.1181 -6896.7608 -6896.7608 327.57575 327.57575 82862.199 82862.199 -435.38889 -435.38889 7000 -6806.2876 -6806.2876 -6891.715 -6891.715 330.61308 330.61308 82747.589 82747.589 1628.0586 1628.0586 Loop time of 49.0185 on 1 procs for 1000 steps with 2000 atoms Performance: 1.763 ns/day, 13.616 hours/ns, 20.400 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.111 | 48.111 | 48.111 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36866 | 0.36866 | 0.36866 | 0.0 | 0.75 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.48145 | 0.48145 | 0.48145 | 0.0 | 0.98 Other | | 0.05773 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75467e+06 ave 1.75467e+06 max 1.75467e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754670 Ave neighs/atom = 877.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.090979525502, Press = 12.7092981028093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -6806.2876 -6806.2876 -6891.715 -6891.715 330.61308 330.61308 82747.589 82747.589 1628.0586 1628.0586 8000 -6813.0379 -6813.0379 -6898.1181 -6898.1181 329.26918 329.26918 82791.89 82791.89 374.43371 374.43371 Loop time of 49.2477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.754 ns/day, 13.680 hours/ns, 20.306 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.459 | 48.459 | 48.459 | 0.0 | 98.40 Neigh | 0.15892 | 0.15892 | 0.15892 | 0.0 | 0.32 Comm | 0.20073 | 0.20073 | 0.20073 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35124 | 0.35124 | 0.35124 | 0.0 | 0.71 Other | | 0.07793 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12689 ave 12689 max 12689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7561e+06 ave 1.7561e+06 max 1.7561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756104 Ave neighs/atom = 878.052 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.535101282495, Press = -5.78257278310458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -6813.0379 -6813.0379 -6898.1181 -6898.1181 329.26918 329.26918 82791.89 82791.89 374.43371 374.43371 9000 -6808.2706 -6808.2706 -6895.9586 -6895.9586 339.36171 339.36171 82892.467 82892.467 -632.53175 -632.53175 Loop time of 47.4045 on 1 procs for 1000 steps with 2000 atoms Performance: 1.823 ns/day, 13.168 hours/ns, 21.095 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.678 | 46.678 | 46.678 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.257 | 0.257 | 0.257 | 0.0 | 0.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42123 | 0.42123 | 0.42123 | 0.0 | 0.89 Other | | 0.04801 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12701 ave 12701 max 12701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75511e+06 ave 1.75511e+06 max 1.75511e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755106 Ave neighs/atom = 877.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.073073083423, Press = -0.269926721972072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -6808.2706 -6808.2706 -6895.9586 -6895.9586 339.36171 339.36171 82892.467 82892.467 -632.53175 -632.53175 10000 -6815.5575 -6815.5575 -6900.3836 -6900.3836 328.28579 328.28579 82792.462 82792.462 161.9112 161.9112 Loop time of 44.9524 on 1 procs for 1000 steps with 2000 atoms Performance: 1.922 ns/day, 12.487 hours/ns, 22.246 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.394 | 44.394 | 44.394 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24951 | 0.24951 | 0.24951 | 0.0 | 0.56 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26126 | 0.26126 | 0.26126 | 0.0 | 0.58 Other | | 0.0472 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12649 ave 12649 max 12649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75455e+06 ave 1.75455e+06 max 1.75455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754554 Ave neighs/atom = 877.277 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.100178887584, Press = 3.02439396922878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -6815.5575 -6815.5575 -6900.3836 -6900.3836 328.28579 328.28579 82792.462 82792.462 161.9112 161.9112 11000 -6810.0622 -6810.0622 -6895.5507 -6895.5507 330.84922 330.84922 82894.463 82894.463 -738.99539 -738.99539 Loop time of 49.4418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.748 ns/day, 13.734 hours/ns, 20.226 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.581 | 48.581 | 48.581 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33753 | 0.33753 | 0.33753 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.47504 | 0.47504 | 0.47504 | 0.0 | 0.96 Other | | 0.04769 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12675 ave 12675 max 12675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75598e+06 ave 1.75598e+06 max 1.75598e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755982 Ave neighs/atom = 877.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.750825409741, Press = -0.307942823127207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -6810.0622 -6810.0622 -6895.5507 -6895.5507 330.84922 330.84922 82894.463 82894.463 -738.99539 -738.99539 12000 -6812.8184 -6812.8184 -6896.9901 -6896.9901 325.75316 325.75316 82793.387 82793.387 423.63012 423.63012 Loop time of 45.0837 on 1 procs for 1000 steps with 2000 atoms Performance: 1.916 ns/day, 12.523 hours/ns, 22.181 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.328 | 44.328 | 44.328 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32724 | 0.32724 | 0.32724 | 0.0 | 0.73 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.38168 | 0.38168 | 0.38168 | 0.0 | 0.85 Other | | 0.04689 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75362e+06 ave 1.75362e+06 max 1.75362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753618 Ave neighs/atom = 876.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.787368590139, Press = 2.03315067467377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -6812.8184 -6812.8184 -6896.9901 -6896.9901 325.75316 325.75316 82793.387 82793.387 423.63012 423.63012 13000 -6811.1312 -6811.1312 -6897.3212 -6897.3212 333.56415 333.56415 82791.346 82791.346 492.29841 492.29841 Loop time of 40.8867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.113 ns/day, 11.357 hours/ns, 24.458 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.198 | 40.198 | 40.198 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31836 | 0.31836 | 0.31836 | 0.0 | 0.78 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21271 | 0.21271 | 0.21271 | 0.0 | 0.52 Other | | 0.1578 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12659 ave 12659 max 12659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75577e+06 ave 1.75577e+06 max 1.75577e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755772 Ave neighs/atom = 877.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.376460195351, Press = -1.48277485943827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -6811.1312 -6811.1312 -6897.3212 -6897.3212 333.56415 333.56415 82791.346 82791.346 492.29841 492.29841 14000 -6811.6752 -6811.6752 -6898.4347 -6898.4347 335.76801 335.76801 82872.316 82872.316 -683.84391 -683.84391 Loop time of 40.9438 on 1 procs for 1000 steps with 2000 atoms Performance: 2.110 ns/day, 11.373 hours/ns, 24.424 timesteps/s 28.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.228 | 40.228 | 40.228 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34739 | 0.34739 | 0.34739 | 0.0 | 0.85 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35142 | 0.35142 | 0.35142 | 0.0 | 0.86 Other | | 0.01731 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12671 ave 12671 max 12671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75563e+06 ave 1.75563e+06 max 1.75563e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755628 Ave neighs/atom = 877.814 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.546665316033, Press = 1.54920461229943 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -6811.6752 -6811.6752 -6898.4347 -6898.4347 335.76801 335.76801 82872.316 82872.316 -683.84391 -683.84391 15000 -6808.6683 -6808.6683 -6896.7939 -6896.7939 341.05509 341.05509 82757.642 82757.642 939.69146 939.69146 Loop time of 39.5199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.186 ns/day, 10.978 hours/ns, 25.304 timesteps/s 29.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.822 | 38.822 | 38.822 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30733 | 0.30733 | 0.30733 | 0.0 | 0.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35282 | 0.35282 | 0.35282 | 0.0 | 0.89 Other | | 0.03726 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12645 ave 12645 max 12645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75481e+06 ave 1.75481e+06 max 1.75481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754812 Ave neighs/atom = 877.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.464276471337, Press = 0.441978802114736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -6808.6683 -6808.6683 -6896.7939 -6896.7939 341.05509 341.05509 82757.642 82757.642 939.69146 939.69146 16000 -6815.2715 -6815.2715 -6900.0395 -6900.0395 328.0608 328.0608 82899.887 82899.887 -1262.9027 -1262.9027 Loop time of 39.7252 on 1 procs for 1000 steps with 2000 atoms Performance: 2.175 ns/day, 11.035 hours/ns, 25.173 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.009 | 39.009 | 39.009 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28244 | 0.28244 | 0.28244 | 0.0 | 0.71 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.35481 | 0.35481 | 0.35481 | 0.0 | 0.89 Other | | 0.07875 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12699 ave 12699 max 12699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75689e+06 ave 1.75689e+06 max 1.75689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756892 Ave neighs/atom = 878.446 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.432898327688, Press = 0.527512224664768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -6815.2715 -6815.2715 -6900.0395 -6900.0395 328.0608 328.0608 82899.887 82899.887 -1262.9027 -1262.9027 17000 -6808.297 -6808.297 -6894.2736 -6894.2736 332.73835 332.73835 82751.978 82751.978 1367.8746 1367.8746 Loop time of 37.6886 on 1 procs for 1000 steps with 2000 atoms Performance: 2.292 ns/day, 10.469 hours/ns, 26.533 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.157 | 37.157 | 37.157 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22636 | 0.22636 | 0.22636 | 0.0 | 0.60 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.28863 | 0.28863 | 0.28863 | 0.0 | 0.77 Other | | 0.01687 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12680 ave 12680 max 12680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75422e+06 ave 1.75422e+06 max 1.75422e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754222 Ave neighs/atom = 877.111 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.260490974055, Press = -0.160585335606922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -6808.297 -6808.297 -6894.2736 -6894.2736 332.73835 332.73835 82751.978 82751.978 1367.8746 1367.8746 18000 -6812.2053 -6812.2053 -6897.3982 -6897.3982 329.70525 329.70525 82871.806 82871.806 -626.63868 -626.63868 Loop time of 37.7989 on 1 procs for 1000 steps with 2000 atoms Performance: 2.286 ns/day, 10.500 hours/ns, 26.456 timesteps/s 30.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.175 | 37.175 | 37.175 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23634 | 0.23634 | 0.23634 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35083 | 0.35083 | 0.35083 | 0.0 | 0.93 Other | | 0.03696 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12703 ave 12703 max 12703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75728e+06 ave 1.75728e+06 max 1.75728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757280 Ave neighs/atom = 878.64 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.332013107032, Press = 0.279504720845248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -6812.2053 -6812.2053 -6897.3982 -6897.3982 329.70525 329.70525 82871.806 82871.806 -626.63868 -626.63868 19000 -6807.4784 -6807.4784 -6895.0547 -6895.0547 338.9295 338.9295 82814.272 82814.272 479.27755 479.27755 Loop time of 37.5046 on 1 procs for 1000 steps with 2000 atoms Performance: 2.304 ns/day, 10.418 hours/ns, 26.663 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.883 | 36.883 | 36.883 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31395 | 0.31395 | 0.31395 | 0.0 | 0.84 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23009 | 0.23009 | 0.23009 | 0.0 | 0.61 Other | | 0.07767 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12649 ave 12649 max 12649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75459e+06 ave 1.75459e+06 max 1.75459e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754590 Ave neighs/atom = 877.295 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.60580385964, Press = -0.970253171086671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -6807.4784 -6807.4784 -6895.0547 -6895.0547 338.9295 338.9295 82814.272 82814.272 479.27755 479.27755 20000 -6812.8916 -6812.8916 -6898.2887 -6898.2887 330.49558 330.49558 82801.644 82801.644 224.64722 224.64722 Loop time of 35.1002 on 1 procs for 1000 steps with 2000 atoms Performance: 2.462 ns/day, 9.750 hours/ns, 28.490 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.548 | 34.548 | 34.548 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21543 | 0.21543 | 0.21543 | 0.0 | 0.61 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26958 | 0.26958 | 0.26958 | 0.0 | 0.77 Other | | 0.06686 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12689 ave 12689 max 12689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75583e+06 ave 1.75583e+06 max 1.75583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755826 Ave neighs/atom = 877.913 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.728545960998, Press = 0.566575127859897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -6812.8916 -6812.8916 -6898.2887 -6898.2887 330.49558 330.49558 82801.644 82801.644 224.64722 224.64722 21000 -6814.5843 -6814.5843 -6898.3725 -6898.3725 324.26898 324.26898 82894.973 82894.973 -998.39733 -998.39733 Loop time of 35.0475 on 1 procs for 1000 steps with 2000 atoms Performance: 2.465 ns/day, 9.735 hours/ns, 28.533 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.363 | 34.363 | 34.363 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27642 | 0.27642 | 0.27642 | 0.0 | 0.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29058 | 0.29058 | 0.29058 | 0.0 | 0.83 Other | | 0.1171 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12699 ave 12699 max 12699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75584e+06 ave 1.75584e+06 max 1.75584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755836 Ave neighs/atom = 877.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.757227454598, Press = -1.25609308267618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -6814.5843 -6814.5843 -6898.3725 -6898.3725 324.26898 324.26898 82894.973 82894.973 -998.39733 -998.39733 22000 -6812.4996 -6812.4996 -6897.5799 -6897.5799 329.26949 329.26949 82820.607 82820.607 67.156039 67.156039 Loop time of 36.4684 on 1 procs for 1000 steps with 2000 atoms Performance: 2.369 ns/day, 10.130 hours/ns, 27.421 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.004 | 36.004 | 36.004 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2756 | 0.2756 | 0.2756 | 0.0 | 0.76 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17119 | 0.17119 | 0.17119 | 0.0 | 0.47 Other | | 0.01715 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12671 ave 12671 max 12671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75393e+06 ave 1.75393e+06 max 1.75393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753926 Ave neighs/atom = 876.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.579428361618, Press = 1.13867057112792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -6812.4996 -6812.4996 -6897.5799 -6897.5799 329.26949 329.26949 82820.607 82820.607 67.156039 67.156039 23000 -6807.6278 -6807.6278 -6894.7979 -6894.7979 337.35704 337.35704 82820.678 82820.678 380.03023 380.03023 Loop time of 36.4317 on 1 procs for 1000 steps with 2000 atoms Performance: 2.372 ns/day, 10.120 hours/ns, 27.449 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.946 | 35.946 | 35.946 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25657 | 0.25657 | 0.25657 | 0.0 | 0.70 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 0.16254 | 0.16254 | 0.16254 | 0.0 | 0.45 Other | | 0.06702 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12671 ave 12671 max 12671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75566e+06 ave 1.75566e+06 max 1.75566e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755660 Ave neighs/atom = 877.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.69274290458, Press = -1.52492571973207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -6807.6278 -6807.6278 -6894.7979 -6894.7979 337.35704 337.35704 82820.678 82820.678 380.03023 380.03023 24000 -6810.2128 -6810.2128 -6897.6992 -6897.6992 338.58166 338.58166 82868.616 82868.616 -555.50714 -555.50714 Loop time of 37.5722 on 1 procs for 1000 steps with 2000 atoms Performance: 2.300 ns/day, 10.437 hours/ns, 26.615 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.109 | 37.109 | 37.109 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25578 | 0.25578 | 0.25578 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17024 | 0.17024 | 0.17024 | 0.0 | 0.45 Other | | 0.03684 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12683 ave 12683 max 12683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75551e+06 ave 1.75551e+06 max 1.75551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755514 Ave neighs/atom = 877.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696090896602, Press = 0.380800795372204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -6810.2128 -6810.2128 -6897.6992 -6897.6992 338.58166 338.58166 82868.616 82868.616 -555.50714 -555.50714 25000 -6807.3661 -6807.3661 -6894.8703 -6894.8703 338.6505 338.6505 82776.642 82776.642 961.69222 961.69222 Loop time of 36.7303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.352 ns/day, 10.203 hours/ns, 27.225 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.297 | 36.297 | 36.297 | 0.0 | 98.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14679 | 0.14679 | 0.14679 | 0.0 | 0.40 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.17003 | 0.17003 | 0.17003 | 0.0 | 0.46 Other | | 0.1169 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12672 ave 12672 max 12672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75447e+06 ave 1.75447e+06 max 1.75447e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754468 Ave neighs/atom = 877.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.666127817851, Press = 0.0663568813277448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -6807.3661 -6807.3661 -6894.8703 -6894.8703 338.6505 338.6505 82776.642 82776.642 961.69222 961.69222 26000 -6813.0938 -6813.0938 -6897.6316 -6897.6316 327.16988 327.16988 82810.746 82810.746 156.17764 156.17764 Loop time of 36.7788 on 1 procs for 1000 steps with 2000 atoms Performance: 2.349 ns/day, 10.216 hours/ns, 27.190 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.967 | 35.967 | 35.967 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43587 | 0.43587 | 0.43587 | 0.0 | 1.19 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.33932 | 0.33932 | 0.33932 | 0.0 | 0.92 Other | | 0.03673 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12687 ave 12687 max 12687 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75625e+06 ave 1.75625e+06 max 1.75625e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756250 Ave neighs/atom = 878.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.777103362724, Press = -0.259495771832838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -6813.0938 -6813.0938 -6897.6316 -6897.6316 327.16988 327.16988 82810.746 82810.746 156.17764 156.17764 27000 -6811.5604 -6811.5604 -6894.6428 -6894.6428 321.53723 321.53723 82807.51 82807.51 472.01315 472.01315 Loop time of 42.3465 on 1 procs for 1000 steps with 2000 atoms Performance: 2.040 ns/day, 11.763 hours/ns, 23.615 timesteps/s 28.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.734 | 41.734 | 41.734 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30119 | 0.30119 | 0.30119 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26363 | 0.26363 | 0.26363 | 0.0 | 0.62 Other | | 0.04759 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7559e+06 ave 1.7559e+06 max 1.7559e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755900 Ave neighs/atom = 877.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792717196056, Press = 0.28408367139362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -6811.5604 -6811.5604 -6894.6428 -6894.6428 321.53723 321.53723 82807.51 82807.51 472.01315 472.01315 28000 -6808.9639 -6808.9639 -6897.8418 -6897.8418 343.96651 343.96651 82742.87 82742.87 1045.7825 1045.7825 Loop time of 41.5232 on 1 procs for 1000 steps with 2000 atoms Performance: 2.081 ns/day, 11.534 hours/ns, 24.083 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.894 | 40.894 | 40.894 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30929 | 0.30929 | 0.30929 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30245 | 0.30245 | 0.30245 | 0.0 | 0.73 Other | | 0.01777 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12674 ave 12674 max 12674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75535e+06 ave 1.75535e+06 max 1.75535e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755348 Ave neighs/atom = 877.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.721352733069, Press = 0.0975762851209604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -6808.9639 -6808.9639 -6897.8418 -6897.8418 343.96651 343.96651 82742.87 82742.87 1045.7825 1045.7825 29000 -6812.7767 -6812.7767 -6896.5084 -6896.5084 324.05035 324.05035 82861.89 82861.89 -316.6757 -316.6757 Loop time of 40.7703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.119 ns/day, 11.325 hours/ns, 24.528 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.953 | 39.953 | 39.953 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31748 | 0.31748 | 0.31748 | 0.0 | 0.78 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.40287 | 0.40287 | 0.40287 | 0.0 | 0.99 Other | | 0.09729 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12679 ave 12679 max 12679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75685e+06 ave 1.75685e+06 max 1.75685e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756848 Ave neighs/atom = 878.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.701214307883, Press = 0.876891677988478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -6812.7767 -6812.7767 -6896.5084 -6896.5084 324.05035 324.05035 82861.89 82861.89 -316.6757 -316.6757 30000 -6809.7157 -6809.7157 -6897.4601 -6897.4601 339.57978 339.57978 82835.964 82835.964 -99.300405 -99.300405 Loop time of 40.9966 on 1 procs for 1000 steps with 2000 atoms Performance: 2.107 ns/day, 11.388 hours/ns, 24.392 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.476 | 40.476 | 40.476 | 0.0 | 98.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24572 | 0.24572 | 0.24572 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18794 | 0.18794 | 0.18794 | 0.0 | 0.46 Other | | 0.08691 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12675 ave 12675 max 12675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75479e+06 ave 1.75479e+06 max 1.75479e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754790 Ave neighs/atom = 877.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.669955609218, Press = -0.426848690040323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -6809.7157 -6809.7157 -6897.4601 -6897.4601 339.57978 339.57978 82835.964 82835.964 -99.300405 -99.300405 31000 -6809.9047 -6809.9047 -6897.5637 -6897.5637 339.24917 339.24917 82832.959 82832.959 -46.571874 -46.571874 Loop time of 37.512 on 1 procs for 1000 steps with 2000 atoms Performance: 2.303 ns/day, 10.420 hours/ns, 26.658 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.887 | 36.887 | 36.887 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2355 | 0.2355 | 0.2355 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.33295 | 0.33295 | 0.33295 | 0.0 | 0.89 Other | | 0.05695 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12690 ave 12690 max 12690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75549e+06 ave 1.75549e+06 max 1.75549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755488 Ave neighs/atom = 877.744 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.706210156208, Press = 0.939626416705969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -6809.9047 -6809.9047 -6897.5637 -6897.5637 339.24917 339.24917 82832.959 82832.959 -46.571874 -46.571874 32000 -6811.5796 -6811.5796 -6898.3318 -6898.3318 335.74029 335.74029 82835.912 82835.912 -172.24506 -172.24506 Loop time of 36.9025 on 1 procs for 1000 steps with 2000 atoms Performance: 2.341 ns/day, 10.251 hours/ns, 27.098 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.246 | 36.246 | 36.246 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25742 | 0.25742 | 0.25742 | 0.0 | 0.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26137 | 0.26137 | 0.26137 | 0.0 | 0.71 Other | | 0.1373 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12679 ave 12679 max 12679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75544e+06 ave 1.75544e+06 max 1.75544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755442 Ave neighs/atom = 877.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714570909285, Press = -1.09567025198758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -6811.5796 -6811.5796 -6898.3318 -6898.3318 335.74029 335.74029 82835.912 82835.912 -172.24506 -172.24506 33000 -6811.0484 -6811.0484 -6895.3045 -6895.3045 326.07995 326.07995 82831.894 82831.894 147.26588 147.26588 Loop time of 36.0325 on 1 procs for 1000 steps with 2000 atoms Performance: 2.398 ns/day, 10.009 hours/ns, 27.753 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.476 | 35.476 | 35.476 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21832 | 0.21832 | 0.21832 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24006 | 0.24006 | 0.24006 | 0.0 | 0.67 Other | | 0.09772 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75531e+06 ave 1.75531e+06 max 1.75531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755312 Ave neighs/atom = 877.656 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.676971660017, Press = 1.23872830860713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -6811.0484 -6811.0484 -6895.3045 -6895.3045 326.07995 326.07995 82831.894 82831.894 147.26588 147.26588 34000 -6813.2904 -6813.2904 -6896.6392 -6896.6392 322.56846 322.56846 82724.705 82724.705 1400.718 1400.718 Loop time of 35.4014 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.834 hours/ns, 28.247 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.92 | 34.92 | 34.92 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13589 | 0.13589 | 0.13589 | 0.0 | 0.38 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23435 | 0.23435 | 0.23435 | 0.0 | 0.66 Other | | 0.1113 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12676 ave 12676 max 12676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75561e+06 ave 1.75561e+06 max 1.75561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755610 Ave neighs/atom = 877.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.635391726188, Press = 0.338547897034196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -6813.2904 -6813.2904 -6896.6392 -6896.6392 322.56846 322.56846 82724.705 82724.705 1400.718 1400.718 35000 -6811.2277 -6811.2277 -6898.7703 -6898.7703 338.79903 338.79903 82839.482 82839.482 -278.48395 -278.48395 Loop time of 33.8137 on 1 procs for 1000 steps with 2000 atoms Performance: 2.555 ns/day, 9.393 hours/ns, 29.574 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.377 | 33.377 | 33.377 | 0.0 | 98.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18761 | 0.18761 | 0.18761 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2122 | 0.2122 | 0.2122 | 0.0 | 0.63 Other | | 0.03716 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12699 ave 12699 max 12699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75725e+06 ave 1.75725e+06 max 1.75725e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1757246 Ave neighs/atom = 878.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.611527956231, Press = -0.269832172918157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -6811.2277 -6811.2277 -6898.7703 -6898.7703 338.79903 338.79903 82839.482 82839.482 -278.48395 -278.48395 36000 -6810.1387 -6810.1387 -6896.2461 -6896.2461 333.24457 333.24457 82810.964 82810.964 363.90318 363.90318 Loop time of 33.3002 on 1 procs for 1000 steps with 2000 atoms Performance: 2.595 ns/day, 9.250 hours/ns, 30.030 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.896 | 32.896 | 32.896 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13572 | 0.13572 | 0.13572 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23097 | 0.23097 | 0.23097 | 0.0 | 0.69 Other | | 0.03711 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12666 ave 12666 max 12666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7553e+06 ave 1.7553e+06 max 1.7553e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755300 Ave neighs/atom = 877.65 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.567159731508, Press = 0.376816605885265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -6810.1387 -6810.1387 -6896.2461 -6896.2461 333.24457 333.24457 82810.964 82810.964 363.90318 363.90318 37000 -6810.9385 -6810.9385 -6897.8753 -6897.8753 336.45439 336.45439 82958.572 82958.572 -1723.6238 -1723.6238 Loop time of 30.4882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.469 hours/ns, 32.800 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.961 | 29.961 | 29.961 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25588 | 0.25588 | 0.25588 | 0.0 | 0.84 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.19385 | 0.19385 | 0.19385 | 0.0 | 0.64 Other | | 0.07698 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12688 ave 12688 max 12688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75584e+06 ave 1.75584e+06 max 1.75584e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755840 Ave neighs/atom = 877.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.655734360325, Press = -0.524732443268214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -6810.9385 -6810.9385 -6897.8753 -6897.8753 336.45439 336.45439 82958.572 82958.572 -1723.6238 -1723.6238 38000 -6812.752 -6812.752 -6897.0888 -6897.0888 326.39205 326.39205 82808.315 82808.315 249.52181 249.52181 Loop time of 30.1275 on 1 procs for 1000 steps with 2000 atoms Performance: 2.868 ns/day, 8.369 hours/ns, 33.192 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.663 | 29.663 | 29.663 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.182 | 0.182 | 0.182 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26551 | 0.26551 | 0.26551 | 0.0 | 0.88 Other | | 0.0171 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12683 ave 12683 max 12683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7532e+06 ave 1.7532e+06 max 1.7532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753198 Ave neighs/atom = 876.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.73428044384, Press = 0.335709509488579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -6812.752 -6812.752 -6897.0888 -6897.0888 326.39205 326.39205 82808.315 82808.315 249.52181 249.52181 39000 -6808.0498 -6808.0498 -6896.0566 -6896.0566 340.59547 340.59547 82893.321 82893.321 -664.21069 -664.21069 Loop time of 29.5719 on 1 procs for 1000 steps with 2000 atoms Performance: 2.922 ns/day, 8.214 hours/ns, 33.816 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.124 | 29.124 | 29.124 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27159 | 0.27159 | 0.27159 | 0.0 | 0.92 Other | | 0.01785 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12657 ave 12657 max 12657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75596e+06 ave 1.75596e+06 max 1.75596e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755956 Ave neighs/atom = 877.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778163821906, Press = 0.311705694876912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -6808.0498 -6808.0498 -6896.0566 -6896.0566 340.59547 340.59547 82893.321 82893.321 -664.21069 -664.21069 40000 -6813.8775 -6813.8775 -6899.3715 -6899.3715 330.87071 330.87071 82745.982 82745.982 886.92614 886.92614 Loop time of 29.4541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.933 ns/day, 8.182 hours/ns, 33.951 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.157 | 29.157 | 29.157 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14623 | 0.14623 | 0.14623 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13367 | 0.13367 | 0.13367 | 0.0 | 0.45 Other | | 0.0168 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75407e+06 ave 1.75407e+06 max 1.75407e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754072 Ave neighs/atom = 877.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.720901174568, Press = 0.230244307640718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -6813.8775 -6813.8775 -6899.3715 -6899.3715 330.87071 330.87071 82745.982 82745.982 886.92614 886.92614 41000 -6808.8439 -6808.8439 -6895.8566 -6895.8566 336.74786 336.74786 82884.027 82884.027 -554.45361 -554.45361 Loop time of 27.8195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.106 ns/day, 7.728 hours/ns, 35.946 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.3 | 27.3 | 27.3 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18566 | 0.18566 | 0.18566 | 0.0 | 0.67 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.2805 | 0.2805 | 0.2805 | 0.0 | 1.01 Other | | 0.05343 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12683 ave 12683 max 12683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75689e+06 ave 1.75689e+06 max 1.75689e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756890 Ave neighs/atom = 878.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.692689444422, Press = 0.290386398926097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -6808.8439 -6808.8439 -6895.8566 -6895.8566 336.74786 336.74786 82884.027 82884.027 -554.45361 -554.45361 42000 -6811.4091 -6811.4091 -6895.3847 -6895.3847 324.99397 324.99397 82810.383 82810.383 387.99451 387.99451 Loop time of 26.9282 on 1 procs for 1000 steps with 2000 atoms Performance: 3.209 ns/day, 7.480 hours/ns, 37.136 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.486 | 26.486 | 26.486 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19526 | 0.19526 | 0.19526 | 0.0 | 0.73 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20973 | 0.20973 | 0.20973 | 0.0 | 0.78 Other | | 0.03697 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12676 ave 12676 max 12676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7546e+06 ave 1.7546e+06 max 1.7546e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754598 Ave neighs/atom = 877.299 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.75619268954, Press = 0.173265975015136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -6811.4091 -6811.4091 -6895.3847 -6895.3847 324.99397 324.99397 82810.383 82810.383 387.99451 387.99451 43000 -6816.932 -6816.932 -6901.0361 -6901.0361 325.49143 325.49143 82795.027 82795.027 57.128559 57.128559 Loop time of 24.6207 on 1 procs for 1000 steps with 2000 atoms Performance: 3.509 ns/day, 6.839 hours/ns, 40.616 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.138 | 24.138 | 24.138 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17493 | 0.17493 | 0.17493 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25093 | 0.25093 | 0.25093 | 0.0 | 1.02 Other | | 0.05686 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12671 ave 12671 max 12671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75575e+06 ave 1.75575e+06 max 1.75575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755750 Ave neighs/atom = 877.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.713661738237, Press = 0.0917021702643975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -6816.932 -6816.932 -6901.0361 -6901.0361 325.49143 325.49143 82795.027 82795.027 57.128559 57.128559 44000 -6805.0465 -6805.0465 -6893.1592 -6893.1592 341.00528 341.00528 82764.599 82764.599 1320.3369 1320.3369 Loop time of 26.5789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.251 ns/day, 7.383 hours/ns, 37.624 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.225 | 26.225 | 26.225 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20658 | 0.20658 | 0.20658 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13078 | 0.13078 | 0.13078 | 0.0 | 0.49 Other | | 0.01668 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12675 ave 12675 max 12675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75617e+06 ave 1.75617e+06 max 1.75617e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756168 Ave neighs/atom = 878.084 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.697596488397, Press = 0.309093500164254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -6805.0465 -6805.0465 -6893.1592 -6893.1592 341.00528 341.00528 82764.599 82764.599 1320.3369 1320.3369 45000 -6811.6158 -6811.6158 -6897.3409 -6897.3409 331.76516 331.76516 82824.681 82824.681 60.111339 60.111339 Loop time of 26.9329 on 1 procs for 1000 steps with 2000 atoms Performance: 3.208 ns/day, 7.481 hours/ns, 37.129 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.607 | 26.607 | 26.607 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096371 | 0.096371 | 0.096371 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21285 | 0.21285 | 0.21285 | 0.0 | 0.79 Other | | 0.01707 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12691 ave 12691 max 12691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75647e+06 ave 1.75647e+06 max 1.75647e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1756470 Ave neighs/atom = 878.235 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.802904937453, Press = 0.585551591265527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -6811.6158 -6811.6158 -6897.3409 -6897.3409 331.76516 331.76516 82824.681 82824.681 60.111339 60.111339 46000 -6809.7339 -6809.7339 -6895.8331 -6895.8331 333.21272 333.21272 82852.108 82852.108 -153.20052 -153.20052 Loop time of 24.3592 on 1 procs for 1000 steps with 2000 atoms Performance: 3.547 ns/day, 6.766 hours/ns, 41.052 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.966 | 23.966 | 23.966 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17838 | 0.17838 | 0.17838 | 0.0 | 0.73 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.19685 | 0.19685 | 0.19685 | 0.0 | 0.81 Other | | 0.01775 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12681 ave 12681 max 12681 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7558e+06 ave 1.7558e+06 max 1.7558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755804 Ave neighs/atom = 877.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854373034377, Press = -0.431861734408406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -6809.7339 -6809.7339 -6895.8331 -6895.8331 333.21272 333.21272 82852.108 82852.108 -153.20052 -153.20052 47000 -6814.0184 -6814.0184 -6898.2866 -6898.2866 326.12697 326.12697 82927.416 82927.416 -1409.5406 -1409.5406 Loop time of 25.7325 on 1 procs for 1000 steps with 2000 atoms Performance: 3.358 ns/day, 7.148 hours/ns, 38.861 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.319 | 25.319 | 25.319 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20007 | 0.20007 | 0.20007 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13497 | 0.13497 | 0.13497 | 0.0 | 0.52 Other | | 0.07819 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12673 ave 12673 max 12673 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7549e+06 ave 1.7549e+06 max 1.7549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754902 Ave neighs/atom = 877.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904079434355, Press = 0.845044485553444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -6814.0184 -6814.0184 -6898.2866 -6898.2866 326.12697 326.12697 82927.416 82927.416 -1409.5406 -1409.5406 48000 -6807.4366 -6807.4366 -6896.171 -6896.171 343.41155 343.41155 82850.765 82850.765 -120.69804 -120.69804 Loop time of 30.8894 on 1 procs for 1000 steps with 2000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.374 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.561 | 30.561 | 30.561 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1633 | 0.1633 | 0.1633 | 0.0 | 0.53 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13479 | 0.13479 | 0.13479 | 0.0 | 0.44 Other | | 0.03027 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12699 ave 12699 max 12699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75381e+06 ave 1.75381e+06 max 1.75381e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1753812 Ave neighs/atom = 876.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.931695227659, Press = -0.143432837388261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -6807.4366 -6807.4366 -6896.171 -6896.171 343.41155 343.41155 82850.765 82850.765 -120.69804 -120.69804 49000 -6811.0898 -6811.0898 -6897.7722 -6897.7722 335.47007 335.47007 82826.235 82826.235 19.205655 19.205655 Loop time of 30.6721 on 1 procs for 1000 steps with 2000 atoms Performance: 2.817 ns/day, 8.520 hours/ns, 32.603 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.147 | 30.147 | 30.147 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27172 | 0.27172 | 0.27172 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21534 | 0.21534 | 0.21534 | 0.0 | 0.70 Other | | 0.03852 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12669 ave 12669 max 12669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75491e+06 ave 1.75491e+06 max 1.75491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1754914 Ave neighs/atom = 877.457 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.945309641779, Press = 0.258213591124478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.71 | 10.71 | 10.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -6811.0898 -6811.0898 -6897.7722 -6897.7722 335.47007 335.47007 82826.235 82826.235 19.205655 19.205655 50000 -6813.8813 -6813.8813 -6898.1802 -6898.1802 326.24545 326.24545 82765.759 82765.759 705.69017 705.69017 Loop time of 30.8153 on 1 procs for 1000 steps with 2000 atoms Performance: 2.804 ns/day, 8.560 hours/ns, 32.451 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.233 | 30.233 | 30.233 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24036 | 0.24036 | 0.24036 | 0.0 | 0.78 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27402 | 0.27402 | 0.27402 | 0.0 | 0.89 Other | | 0.06802 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12667 ave 12667 max 12667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.75555e+06 ave 1.75555e+06 max 1.75555e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1755548 Ave neighs/atom = 877.774 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 82830.0849232482 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0