# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.921837165951729*${_u_distance} variable latticeconst_converted equal 3.921837165951729*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92183716595173 Lattice spacing in x,y,z = 3.92184 3.92184 3.92184 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2184 39.2184 39.2184) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0105169 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Pt__MO_637493005914_001 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60321.0195789447 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60321.0195789447/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60321.0195789447/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60321.0195789447/(1*1*${_u_distance}) variable V0_metal equal 60321.0195789447/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60321.0195789447*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60321.0195789447 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.41343 ghost atom cutoff = 7.41343 binsize = 3.70671, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.41343 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -23249.002 -23249.002 -23400.535 -23400.535 293.15 293.15 60321.02 60321.02 2683.3339 2683.3339 1000 -23079.45 -23079.45 -23238.913 -23238.913 308.49237 308.49237 61131.768 61131.768 715.58831 715.58831 Loop time of 67.2389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.285 ns/day, 18.677 hours/ns, 14.872 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.719 | 66.719 | 66.719 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11889 | 0.11889 | 0.11889 | 0.0 | 0.18 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.36059 | 0.36059 | 0.36059 | 0.0 | 0.54 Other | | 0.04061 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23079.45 -23079.45 -23238.913 -23238.913 308.49237 308.49237 61131.768 61131.768 715.58831 715.58831 2000 -23097.787 -23097.787 -23250.17 -23250.17 294.79652 294.79652 61131.242 61131.242 -1654.6193 -1654.6193 Loop time of 69.5101 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.308 hours/ns, 14.386 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.958 | 68.958 | 68.958 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098836 | 0.098836 | 0.098836 | 0.0 | 0.14 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.4132 | 0.4132 | 0.4132 | 0.0 | 0.59 Other | | 0.03967 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469454 ave 469454 max 469454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469454 Ave neighs/atom = 117.364 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -23097.787 -23097.787 -23250.17 -23250.17 294.79652 294.79652 61131.242 61131.242 -1654.6193 -1654.6193 3000 -23086.553 -23086.553 -23241.608 -23241.608 299.96604 299.96604 61143.445 61143.445 -250.26378 -250.26378 Loop time of 64.6571 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.960 hours/ns, 15.466 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.044 | 64.044 | 64.044 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17948 | 0.17948 | 0.17948 | 0.0 | 0.28 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.33469 | 0.33469 | 0.33469 | 0.0 | 0.52 Other | | 0.09935 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471526 ave 471526 max 471526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471526 Ave neighs/atom = 117.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -23086.553 -23086.553 -23241.608 -23241.608 299.96604 299.96604 61143.445 61143.445 -250.26378 -250.26378 4000 -23099.341 -23099.341 -23248.672 -23248.672 288.89132 288.89132 61110.392 61110.392 -446.50725 -446.50725 Loop time of 62.2994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.387 ns/day, 17.305 hours/ns, 16.052 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.776 | 61.776 | 61.776 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13899 | 0.13899 | 0.13899 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34526 | 0.34526 | 0.34526 | 0.0 | 0.55 Other | | 0.03954 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470622 ave 470622 max 470622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470622 Ave neighs/atom = 117.656 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -23099.341 -23099.341 -23248.672 -23248.672 288.89132 288.89132 61110.392 61110.392 -446.50725 -446.50725 5000 -23087.21 -23087.21 -23243.576 -23243.576 302.50057 302.50057 61105.044 61105.044 1110.118 1110.118 Loop time of 64.6258 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.952 hours/ns, 15.474 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.161 | 64.161 | 64.161 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078586 | 0.078586 | 0.078586 | 0.0 | 0.12 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36614 | 0.36614 | 0.36614 | 0.0 | 0.57 Other | | 0.01961 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472314 ave 472314 max 472314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472314 Ave neighs/atom = 118.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.525931784164, Press = -109.922612282462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -23087.21 -23087.21 -23243.576 -23243.576 302.50057 302.50057 61105.044 61105.044 1110.118 1110.118 6000 -23096.886 -23096.886 -23246.647 -23246.647 289.72313 289.72313 61103.886 61103.886 184.72504 184.72504 Loop time of 59.3599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.489 hours/ns, 16.846 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.878 | 58.878 | 58.878 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099105 | 0.099105 | 0.099105 | 0.0 | 0.17 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.34303 | 0.34303 | 0.34303 | 0.0 | 0.58 Other | | 0.03946 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472098 ave 472098 max 472098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472098 Ave neighs/atom = 118.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.672662874817, Press = -10.389433942396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -23096.886 -23096.886 -23246.647 -23246.647 289.72313 289.72313 61103.886 61103.886 184.72504 184.72504 7000 -23089.847 -23089.847 -23242.291 -23242.291 294.91336 294.91336 61180.742 61180.742 -2132.6805 -2132.6805 Loop time of 55.0063 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.280 hours/ns, 18.180 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.528 | 54.528 | 54.528 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038566 | 0.038566 | 0.038566 | 0.0 | 0.07 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37976 | 0.37976 | 0.37976 | 0.0 | 0.69 Other | | 0.0597 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471744 ave 471744 max 471744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471744 Ave neighs/atom = 117.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.152071931148, Press = -8.80464384391734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -23089.847 -23089.847 -23242.291 -23242.291 294.91336 294.91336 61180.742 61180.742 -2132.6805 -2132.6805 8000 -23094.026 -23094.026 -23244.35 -23244.35 290.81289 290.81289 61122.862 61122.862 -83.363418 -83.363418 Loop time of 54.7988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.222 hours/ns, 18.249 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.301 | 54.301 | 54.301 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058771 | 0.058771 | 0.058771 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41972 | 0.41972 | 0.41972 | 0.0 | 0.77 Other | | 0.01917 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469884 ave 469884 max 469884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469884 Ave neighs/atom = 117.471 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347900725494, Press = -10.8508426727479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -23094.026 -23094.026 -23244.35 -23244.35 290.81289 290.81289 61122.862 61122.862 -83.363418 -83.363418 9000 -23091.93 -23091.93 -23245.824 -23245.824 297.71741 297.71741 61142.428 61142.428 -1114.5049 -1114.5049 Loop time of 61.585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.403 ns/day, 17.107 hours/ns, 16.238 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.029 | 61.029 | 61.029 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088244 | 0.088244 | 0.088244 | 0.0 | 0.14 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42808 | 0.42808 | 0.42808 | 0.0 | 0.70 Other | | 0.03954 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471382 ave 471382 max 471382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471382 Ave neighs/atom = 117.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.215044042048, Press = -16.1949434193178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -23091.93 -23091.93 -23245.824 -23245.824 297.71741 297.71741 61142.428 61142.428 -1114.5049 -1114.5049 10000 -23097.853 -23097.853 -23245.829 -23245.829 286.27054 286.27054 61055.086 61055.086 2590.5296 2590.5296 Loop time of 63.3083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.586 hours/ns, 15.796 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.914 | 62.914 | 62.914 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058701 | 0.058701 | 0.058701 | 0.0 | 0.09 Output | 0.017782 | 0.017782 | 0.017782 | 0.0 | 0.03 Modify | 0.29865 | 0.29865 | 0.29865 | 0.0 | 0.47 Other | | 0.01941 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470810 ave 470810 max 470810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470810 Ave neighs/atom = 117.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.042462970271, Press = -12.3197834787209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -23097.853 -23097.853 -23245.829 -23245.829 286.27054 286.27054 61055.086 61055.086 2590.5296 2590.5296 11000 -23090.841 -23090.841 -23239.938 -23239.938 288.43734 288.43734 61151.977 61151.977 -372.40344 -372.40344 Loop time of 62.7903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.442 hours/ns, 15.926 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.363 | 62.363 | 62.363 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10848 | 0.10848 | 0.10848 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2791 | 0.2791 | 0.2791 | 0.0 | 0.44 Other | | 0.03939 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473444 ave 473444 max 473444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473444 Ave neighs/atom = 118.361 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.947150984417, Press = -8.03265134395544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -23090.841 -23090.841 -23239.938 -23239.938 288.43734 288.43734 61151.977 61151.977 -372.40344 -372.40344 12000 -23097.555 -23097.555 -23244.923 -23244.923 285.09307 285.09307 61164.899 61164.899 -2029.7206 -2029.7206 Loop time of 57.7777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.495 ns/day, 16.049 hours/ns, 17.308 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.301 | 57.301 | 57.301 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058172 | 0.058172 | 0.058172 | 0.0 | 0.10 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35914 | 0.35914 | 0.35914 | 0.0 | 0.62 Other | | 0.0594 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470280 ave 470280 max 470280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470280 Ave neighs/atom = 117.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.80251009517, Press = -2.62090006011889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -23097.555 -23097.555 -23244.923 -23244.923 285.09307 285.09307 61164.899 61164.899 -2029.7206 -2029.7206 13000 -23089.652 -23089.652 -23242.003 -23242.003 294.73331 294.73331 61158.023 61158.023 -1098.3363 -1098.3363 Loop time of 58.5841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.475 ns/day, 16.273 hours/ns, 17.069 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.108 | 58.108 | 58.108 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15844 | 0.15844 | 0.15844 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29876 | 0.29876 | 0.29876 | 0.0 | 0.51 Other | | 0.01933 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470362 ave 470362 max 470362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470362 Ave neighs/atom = 117.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.920041326247, Press = -2.34434173605293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -23089.652 -23089.652 -23242.003 -23242.003 294.73331 294.73331 61158.023 61158.023 -1098.3363 -1098.3363 14000 -23090.731 -23090.731 -23244.938 -23244.938 298.3234 298.3234 61084.054 61084.054 1606.6433 1606.6433 Loop time of 60.4168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.430 ns/day, 16.782 hours/ns, 16.552 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.824 | 59.824 | 59.824 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093712 | 0.093712 | 0.093712 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41927 | 0.41927 | 0.41927 | 0.0 | 0.69 Other | | 0.0794 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470076 ave 470076 max 470076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470076 Ave neighs/atom = 117.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.890496147374, Press = 0.718043258846715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -23090.731 -23090.731 -23244.938 -23244.938 298.3234 298.3234 61084.054 61084.054 1606.6433 1606.6433 15000 -23093.585 -23093.585 -23246.499 -23246.499 295.82196 295.82196 61132.088 61132.088 -904.42797 -904.42797 Loop time of 60.6994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.423 ns/day, 16.861 hours/ns, 16.475 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.318 | 60.318 | 60.318 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 0.06 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.30396 | 0.30396 | 0.30396 | 0.0 | 0.50 Other | | 0.03928 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472730 ave 472730 max 472730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472730 Ave neighs/atom = 118.183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.816269370908, Press = -3.4414695778045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -23093.585 -23093.585 -23246.499 -23246.499 295.82196 295.82196 61132.088 61132.088 -904.42797 -904.42797 16000 -23093.766 -23093.766 -23244.168 -23244.168 290.96412 290.96412 61136.871 61136.871 -583.02133 -583.02133 Loop time of 57.3902 on 1 procs for 1000 steps with 4000 atoms Performance: 1.505 ns/day, 15.942 hours/ns, 17.425 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.883 | 56.883 | 56.883 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058334 | 0.058334 | 0.058334 | 0.0 | 0.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39933 | 0.39933 | 0.39933 | 0.0 | 0.70 Other | | 0.04946 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471510 ave 471510 max 471510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471510 Ave neighs/atom = 117.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.016034193338, Press = -5.39680201229595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -23093.766 -23093.766 -23244.168 -23244.168 290.96412 290.96412 61136.871 61136.871 -583.02133 -583.02133 17000 -23094.898 -23094.898 -23245.473 -23245.473 291.29691 291.29691 61117.003 61117.003 33.200014 33.200014 Loop time of 56.8094 on 1 procs for 1000 steps with 4000 atoms Performance: 1.521 ns/day, 15.780 hours/ns, 17.603 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.323 | 56.323 | 56.323 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15838 | 0.15838 | 0.15838 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26806 | 0.26806 | 0.26806 | 0.0 | 0.47 Other | | 0.05952 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471154 ave 471154 max 471154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471154 Ave neighs/atom = 117.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.132413736605, Press = -2.51536107296693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -23094.898 -23094.898 -23245.473 -23245.473 291.29691 291.29691 61117.003 61117.003 33.200014 33.200014 18000 -23093.123 -23093.123 -23245.955 -23245.955 295.6644 295.6644 61061.904 61061.904 2268.9125 2268.9125 Loop time of 54.3531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.098 hours/ns, 18.398 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.795 | 53.795 | 53.795 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098773 | 0.098773 | 0.098773 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39964 | 0.39964 | 0.39964 | 0.0 | 0.74 Other | | 0.05944 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471692 ave 471692 max 471692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471692 Ave neighs/atom = 117.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.207326149518, Press = -3.44679401448584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -23093.123 -23093.123 -23245.955 -23245.955 295.6644 295.6644 61061.904 61061.904 2268.9125 2268.9125 19000 -23097.046 -23097.046 -23250.224 -23250.224 296.33251 296.33251 61041.65 61041.65 2395.946 2395.946 Loop time of 54.4143 on 1 procs for 1000 steps with 4000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.378 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.097 | 54.097 | 54.097 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05876 | 0.05876 | 0.05876 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.23932 | 0.23932 | 0.23932 | 0.0 | 0.44 Other | | 0.01957 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473502 ave 473502 max 473502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473502 Ave neighs/atom = 118.376 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.181923402793, Press = -0.243687856942865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -23097.046 -23097.046 -23250.224 -23250.224 296.33251 296.33251 61041.65 61041.65 2395.946 2395.946 20000 -23093.328 -23093.328 -23246.933 -23246.933 297.16028 297.16028 61093.969 61093.969 757.70328 757.70328 Loop time of 59.8471 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.624 hours/ns, 16.709 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.419 | 59.419 | 59.419 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058887 | 0.058887 | 0.058887 | 0.0 | 0.10 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34988 | 0.34988 | 0.34988 | 0.0 | 0.58 Other | | 0.01966 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 474406 ave 474406 max 474406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 474406 Ave neighs/atom = 118.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.253903065973, Press = 1.89141566658147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -23093.328 -23093.328 -23246.933 -23246.933 297.16028 297.16028 61093.969 61093.969 757.70328 757.70328 21000 -23089.653 -23089.653 -23243.307 -23243.307 297.25376 297.25376 61093.498 61093.498 1495.3369 1495.3369 Loop time of 63.6611 on 1 procs for 1000 steps with 4000 atoms Performance: 1.357 ns/day, 17.684 hours/ns, 15.708 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.136 | 63.136 | 63.136 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059565 | 0.059565 | 0.059565 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40542 | 0.40542 | 0.40542 | 0.0 | 0.64 Other | | 0.05969 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472846 ave 472846 max 472846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472846 Ave neighs/atom = 118.212 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.30296593286, Press = -0.742140775942794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -23089.653 -23089.653 -23243.307 -23243.307 297.25376 297.25376 61093.498 61093.498 1495.3369 1495.3369 22000 -23089.995 -23089.995 -23242.537 -23242.537 295.10197 295.10197 61173.566 61173.566 -1868.4699 -1868.4699 Loop time of 63.281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.578 hours/ns, 15.803 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.903 | 62.903 | 62.903 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058559 | 0.058559 | 0.058559 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30016 | 0.30016 | 0.30016 | 0.0 | 0.47 Other | | 0.01943 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472016 ave 472016 max 472016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472016 Ave neighs/atom = 118.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.389752304788, Press = -2.34607487617875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -23089.995 -23089.995 -23242.537 -23242.537 295.10197 295.10197 61173.566 61173.566 -1868.4699 -1868.4699 23000 -23095.641 -23095.641 -23246.085 -23246.085 291.04394 291.04394 61178.725 61178.725 -2938.9516 -2938.9516 Loop time of 63.3727 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.604 hours/ns, 15.780 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.871 | 62.871 | 62.871 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058781 | 0.058781 | 0.058781 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40304 | 0.40304 | 0.40304 | 0.0 | 0.64 Other | | 0.03942 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469832 ave 469832 max 469832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469832 Ave neighs/atom = 117.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.445389570733, Press = -3.25952483192997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -23095.641 -23095.641 -23246.085 -23246.085 291.04394 291.04394 61178.725 61178.725 -2938.9516 -2938.9516 24000 -23092.796 -23092.796 -23241.814 -23241.814 288.2851 288.2851 61152.717 61152.717 -832.29067 -832.29067 Loop time of 59.9628 on 1 procs for 1000 steps with 4000 atoms Performance: 1.441 ns/day, 16.656 hours/ns, 16.677 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.482 | 59.482 | 59.482 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099088 | 0.099088 | 0.099088 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34184 | 0.34184 | 0.34184 | 0.0 | 0.57 Other | | 0.03965 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470112 ave 470112 max 470112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470112 Ave neighs/atom = 117.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.394688759252, Press = -1.33598460908034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -23092.796 -23092.796 -23241.814 -23241.814 288.2851 288.2851 61152.717 61152.717 -832.29067 -832.29067 25000 -23091.203 -23091.203 -23243.788 -23243.788 295.18639 295.18639 61092.263 61092.263 1533.3573 1533.3573 Loop time of 59.8641 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.629 hours/ns, 16.705 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.387 | 59.387 | 59.387 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099215 | 0.099215 | 0.099215 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29776 | 0.29776 | 0.29776 | 0.0 | 0.50 Other | | 0.08056 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469992 ave 469992 max 469992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469992 Ave neighs/atom = 117.498 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.399237371105, Press = -0.786076404677805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -23091.203 -23091.203 -23243.788 -23243.788 295.18639 295.18639 61092.263 61092.263 1533.3573 1533.3573 26000 -23094.598 -23094.598 -23244.665 -23244.665 290.31416 290.31416 61103.745 61103.745 750.15908 750.15908 Loop time of 58.4495 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.236 hours/ns, 17.109 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.845 | 57.845 | 57.845 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099106 | 0.099106 | 0.099106 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46615 | 0.46615 | 0.46615 | 0.0 | 0.80 Other | | 0.03958 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472158 ave 472158 max 472158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472158 Ave neighs/atom = 118.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378151985353, Press = -1.00723880801633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -23094.598 -23094.598 -23244.665 -23244.665 290.31416 290.31416 61103.745 61103.745 750.15908 750.15908 27000 -23093.701 -23093.701 -23246.362 -23246.362 295.33241 295.33241 61089.18 61089.18 1041.917 1041.917 Loop time of 58.4136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.479 ns/day, 16.226 hours/ns, 17.119 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.813 | 57.813 | 57.813 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058946 | 0.058946 | 0.058946 | 0.0 | 0.10 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.48229 | 0.48229 | 0.48229 | 0.0 | 0.83 Other | | 0.05943 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472048 ave 472048 max 472048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472048 Ave neighs/atom = 118.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.317501043088, Press = -0.643311637295474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -23093.701 -23093.701 -23246.362 -23246.362 295.33241 295.33241 61089.18 61089.18 1041.917 1041.917 28000 -23096.418 -23096.418 -23247.575 -23247.575 292.42465 292.42465 61126.207 61126.207 -864.62162 -864.62162 Loop time of 52.5949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.610 hours/ns, 19.013 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.133 | 52.133 | 52.133 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32118 | 0.32118 | 0.32118 | 0.0 | 0.61 Other | | 0.03986 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472376 ave 472376 max 472376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472376 Ave neighs/atom = 118.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.369332298665, Press = -0.354308441253683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -23096.418 -23096.418 -23247.575 -23247.575 292.42465 292.42465 61126.207 61126.207 -864.62162 -864.62162 29000 -23098.361 -23098.361 -23249.674 -23249.674 292.72682 292.72682 61115.701 61115.701 -930.52163 -930.52163 Loop time of 50.2253 on 1 procs for 1000 steps with 4000 atoms Performance: 1.720 ns/day, 13.951 hours/ns, 19.910 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.786 | 49.786 | 49.786 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078845 | 0.078845 | 0.078845 | 0.0 | 0.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3206 | 0.3206 | 0.3206 | 0.0 | 0.64 Other | | 0.03952 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471750 ave 471750 max 471750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471750 Ave neighs/atom = 117.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.312617408924, Press = -0.640369015793205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -23098.361 -23098.361 -23249.674 -23249.674 292.72682 292.72682 61115.701 61115.701 -930.52163 -930.52163 30000 -23093.768 -23093.768 -23245.501 -23245.501 293.53726 293.53726 61097.612 61097.612 941.50985 941.50985 Loop time of 51.0771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.188 hours/ns, 19.578 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.699 | 50.699 | 50.699 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059081 | 0.059081 | 0.059081 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2798 | 0.2798 | 0.2798 | 0.0 | 0.55 Other | | 0.03958 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471980 ave 471980 max 471980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471980 Ave neighs/atom = 117.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.283409221935, Press = -1.42897718689663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -23093.768 -23093.768 -23245.501 -23245.501 293.53726 293.53726 61097.612 61097.612 941.50985 941.50985 31000 -23087.81 -23087.81 -23243.595 -23243.595 301.37624 301.37624 61134.52 61134.52 -235.06127 -235.06127 Loop time of 48.448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.458 hours/ns, 20.641 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.076 | 48.076 | 48.076 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0717 | 0.0717 | 0.0717 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26001 | 0.26001 | 0.26001 | 0.0 | 0.54 Other | | 0.04041 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472004 ave 472004 max 472004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472004 Ave neighs/atom = 118.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.298614880492, Press = -1.25080829628656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -23087.81 -23087.81 -23243.595 -23243.595 301.37624 301.37624 61134.52 61134.52 -235.06127 -235.06127 32000 -23095.664 -23095.664 -23245.447 -23245.447 289.76612 289.76612 61113.204 61113.204 152.98437 152.98437 Loop time of 45.6417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.893 ns/day, 12.678 hours/ns, 21.910 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.347 | 45.347 | 45.347 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03811 | 0.03811 | 0.03811 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.23665 | 0.23665 | 0.23665 | 0.0 | 0.52 Other | | 0.01952 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470786 ave 470786 max 470786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470786 Ave neighs/atom = 117.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.315635232764, Press = -2.22591402719458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -23095.664 -23095.664 -23245.447 -23245.447 289.76612 289.76612 61113.204 61113.204 152.98437 152.98437 33000 -23090.876 -23090.876 -23244.132 -23244.132 296.48398 296.48398 61069.588 61069.588 2386.1631 2386.1631 Loop time of 45.5013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.977 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.122 | 45.122 | 45.122 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039206 | 0.039206 | 0.039206 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.28077 | 0.28077 | 0.28077 | 0.0 | 0.62 Other | | 0.05967 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471818 ave 471818 max 471818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471818 Ave neighs/atom = 117.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.336159925858, Press = -2.40033550481894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -23090.876 -23090.876 -23244.132 -23244.132 296.48398 296.48398 61069.588 61069.588 2386.1631 2386.1631 34000 -23094.346 -23094.346 -23245.952 -23245.952 293.29246 293.29246 61091.43 61091.43 1029.0488 1029.0488 Loop time of 45.4989 on 1 procs for 1000 steps with 4000 atoms Performance: 1.899 ns/day, 12.639 hours/ns, 21.979 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.073 | 45.073 | 45.073 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099132 | 0.099132 | 0.099132 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29769 | 0.29769 | 0.29769 | 0.0 | 0.65 Other | | 0.0295 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472924 ave 472924 max 472924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472924 Ave neighs/atom = 118.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366413902937, Press = 0.417298565452958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -23094.346 -23094.346 -23245.952 -23245.952 293.29246 293.29246 61091.43 61091.43 1029.0488 1029.0488 35000 -23086.208 -23086.208 -23243.288 -23243.288 303.88094 303.88094 61135.099 61135.099 -277.87455 -277.87455 Loop time of 45.7119 on 1 procs for 1000 steps with 4000 atoms Performance: 1.890 ns/day, 12.698 hours/ns, 21.876 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.353 | 45.353 | 45.353 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078749 | 0.078749 | 0.078749 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.2607 | 0.2607 | 0.2607 | 0.0 | 0.57 Other | | 0.01962 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472212 ave 472212 max 472212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472212 Ave neighs/atom = 118.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.419144546179, Press = -0.147709784339934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -23086.208 -23086.208 -23243.288 -23243.288 303.88094 303.88094 61135.099 61135.099 -277.87455 -277.87455 36000 -23094.96 -23094.96 -23245.749 -23245.749 291.71115 291.71115 61177.316 61177.316 -2826.327 -2826.327 Loop time of 46.8467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.844 ns/day, 13.013 hours/ns, 21.346 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.449 | 46.449 | 46.449 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079097 | 0.079097 | 0.079097 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27947 | 0.27947 | 0.27947 | 0.0 | 0.60 Other | | 0.03959 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471050 ave 471050 max 471050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471050 Ave neighs/atom = 117.763 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43184298104, Press = -1.0553499179806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -23094.96 -23094.96 -23245.749 -23245.749 291.71115 291.71115 61177.316 61177.316 -2826.327 -2826.327 37000 -23091.944 -23091.944 -23244.76 -23244.76 295.63145 295.63145 61138.39 61138.39 -864.07469 -864.07469 Loop time of 48.7328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.773 ns/day, 13.537 hours/ns, 20.520 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.271 | 48.271 | 48.271 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098637 | 0.098637 | 0.098637 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34369 | 0.34369 | 0.34369 | 0.0 | 0.71 Other | | 0.0193 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470088 ave 470088 max 470088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470088 Ave neighs/atom = 117.522 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.432223083689, Press = -0.091881239077816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -23091.944 -23091.944 -23244.76 -23244.76 295.63145 295.63145 61138.39 61138.39 -864.07469 -864.07469 38000 -23093.319 -23093.319 -23244.574 -23244.574 292.61338 292.61338 61150.657 61150.657 -1297.8779 -1297.8779 Loop time of 46.0975 on 1 procs for 1000 steps with 4000 atoms Performance: 1.874 ns/day, 12.805 hours/ns, 21.693 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.74 | 45.74 | 45.74 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098659 | 0.098659 | 0.098659 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21945 | 0.21945 | 0.21945 | 0.0 | 0.48 Other | | 0.03939 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471298 ave 471298 max 471298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471298 Ave neighs/atom = 117.825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.421175302345, Press = -1.13102231114185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -23093.319 -23093.319 -23244.574 -23244.574 292.61338 292.61338 61150.657 61150.657 -1297.8779 -1297.8779 39000 -23095.819 -23095.819 -23247.114 -23247.114 292.69013 292.69013 61129.042 61129.042 -857.6891 -857.6891 Loop time of 47.8177 on 1 procs for 1000 steps with 4000 atoms Performance: 1.807 ns/day, 13.283 hours/ns, 20.913 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.397 | 47.397 | 47.397 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14088 | 0.14088 | 0.14088 | 0.0 | 0.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.23999 | 0.23999 | 0.23999 | 0.0 | 0.50 Other | | 0.03994 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470496 ave 470496 max 470496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470496 Ave neighs/atom = 117.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360243736493, Press = -1.77256013949342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -23095.819 -23095.819 -23247.114 -23247.114 292.69013 292.69013 61129.042 61129.042 -857.6891 -857.6891 40000 -23095.883 -23095.883 -23246.832 -23246.832 292.02025 292.02025 61074.328 61074.328 1525.4105 1525.4105 Loop time of 45.2123 on 1 procs for 1000 steps with 4000 atoms Performance: 1.911 ns/day, 12.559 hours/ns, 22.118 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.891 | 44.891 | 44.891 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058413 | 0.058413 | 0.058413 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24353 | 0.24353 | 0.24353 | 0.0 | 0.54 Other | | 0.01942 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471570 ave 471570 max 471570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471570 Ave neighs/atom = 117.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.325106486258, Press = -2.06037129064447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -23095.883 -23095.883 -23246.832 -23246.832 292.02025 292.02025 61074.328 61074.328 1525.4105 1525.4105 41000 -23090.146 -23090.146 -23244.314 -23244.314 298.24817 298.24817 61067.964 61067.964 2513.3688 2513.3688 Loop time of 48.6457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.513 hours/ns, 20.557 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.328 | 48.328 | 48.328 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038347 | 0.038347 | 0.038347 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25991 | 0.25991 | 0.25991 | 0.0 | 0.53 Other | | 0.01935 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472746 ave 472746 max 472746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472746 Ave neighs/atom = 118.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.3116967675, Press = -0.573936796129152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -23090.146 -23090.146 -23244.314 -23244.314 298.24817 298.24817 61067.964 61067.964 2513.3688 2513.3688 42000 -23096.767 -23096.767 -23245.819 -23245.819 288.35161 288.35161 61107.167 61107.167 301.63821 301.63821 Loop time of 46.0679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.875 ns/day, 12.797 hours/ns, 21.707 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.616 | 45.616 | 45.616 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058666 | 0.058666 | 0.058666 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33348 | 0.33348 | 0.33348 | 0.0 | 0.72 Other | | 0.0598 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 473190 ave 473190 max 473190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 473190 Ave neighs/atom = 118.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.301103917865, Press = -1.01284927464663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -23096.767 -23096.767 -23245.819 -23245.819 288.35161 288.35161 61107.167 61107.167 301.63821 301.63821 43000 -23092.682 -23092.682 -23244.555 -23244.555 293.80856 293.80856 61123.74 61123.74 17.865835 17.865835 Loop time of 45.0553 on 1 procs for 1000 steps with 4000 atoms Performance: 1.918 ns/day, 12.515 hours/ns, 22.195 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.737 | 44.737 | 44.737 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078501 | 0.078501 | 0.078501 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22006 | 0.22006 | 0.22006 | 0.0 | 0.49 Other | | 0.01927 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471750 ave 471750 max 471750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471750 Ave neighs/atom = 117.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.305402868655, Press = -0.717141761253167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -23092.682 -23092.682 -23244.555 -23244.555 293.80856 293.80856 61123.74 61123.74 17.865835 17.865835 44000 -23092.805 -23092.805 -23245.698 -23245.698 295.78117 295.78117 61101.185 61101.185 754.50227 754.50227 Loop time of 50.5405 on 1 procs for 1000 steps with 4000 atoms Performance: 1.710 ns/day, 14.039 hours/ns, 19.786 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.161 | 50.161 | 50.161 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058571 | 0.058571 | 0.058571 | 0.0 | 0.12 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30162 | 0.30162 | 0.30162 | 0.0 | 0.60 Other | | 0.01965 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 471594 ave 471594 max 471594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 471594 Ave neighs/atom = 117.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.29893394982, Press = -1.71096950286668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -23092.805 -23092.805 -23245.698 -23245.698 295.78117 295.78117 61101.185 61101.185 754.50227 754.50227 45000 -23088.737 -23088.737 -23242.375 -23242.375 297.22388 297.22388 61120.157 61120.157 622.03364 622.03364 Loop time of 54.1748 on 1 procs for 1000 steps with 4000 atoms Performance: 1.595 ns/day, 15.049 hours/ns, 18.459 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.778 | 53.778 | 53.778 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058123 | 0.058123 | 0.058123 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2791 | 0.2791 | 0.2791 | 0.0 | 0.52 Other | | 0.05931 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472390 ave 472390 max 472390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472390 Ave neighs/atom = 118.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 61121.4409513263 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0