# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.520000994205475*${_u_distance} variable latticeconst_converted equal 3.520000994205475*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000099420547 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000333071 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2449558208 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2449558208/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2449558208/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2449558208/(1*1*${_u_distance}) variable V0_metal equal 43614.2449558208/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2449558208*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2449558208 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17628.837 -17628.837 -17801.046 -17801.046 333.15 333.15 43614.245 43614.245 4217.3559 4217.3559 1000 -17439.3 -17439.3 -17613.815 -17613.815 337.61062 337.61062 44403.399 44403.399 -1116.718 -1116.718 Loop time of 38.0962 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.582 hours/ns, 26.249 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.462 | 37.462 | 37.462 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19307 | 0.19307 | 0.19307 | 0.0 | 0.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39968 | 0.39968 | 0.39968 | 0.0 | 1.05 Other | | 0.04152 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 704000 ave 704000 max 704000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 704000 Ave neighs/atom = 176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17439.3 -17439.3 -17613.815 -17613.815 337.61062 337.61062 44403.399 44403.399 -1116.718 -1116.718 2000 -17455.407 -17455.407 -17627.781 -17627.781 333.47055 333.47055 44328.47 44328.47 -138.63889 -138.63889 Loop time of 37.5668 on 1 procs for 1000 steps with 4000 atoms Performance: 2.300 ns/day, 10.435 hours/ns, 26.619 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.913 | 36.913 | 36.913 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09515 | 0.09515 | 0.09515 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.49642 | 0.49642 | 0.49642 | 0.0 | 1.32 Other | | 0.06166 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 676966 ave 676966 max 676966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 676966 Ave neighs/atom = 169.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17455.407 -17455.407 -17627.781 -17627.781 333.47055 333.47055 44328.47 44328.47 -138.63889 -138.63889 3000 -17447.608 -17447.608 -17623.48 -17623.48 340.23714 340.23714 44324.093 44324.093 751.54626 751.54626 Loop time of 37.2666 on 1 procs for 1000 steps with 4000 atoms Performance: 2.318 ns/day, 10.352 hours/ns, 26.834 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.575 | 36.575 | 36.575 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17309 | 0.17309 | 0.17309 | 0.0 | 0.46 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.45727 | 0.45727 | 0.45727 | 0.0 | 1.23 Other | | 0.0615 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680258 ave 680258 max 680258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680258 Ave neighs/atom = 170.065 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17447.608 -17447.608 -17623.48 -17623.48 340.23714 340.23714 44324.093 44324.093 751.54626 751.54626 4000 -17451.506 -17451.506 -17623.957 -17623.957 333.61917 333.61917 44376.771 44376.771 -1547.1248 -1547.1248 Loop time of 37.3108 on 1 procs for 1000 steps with 4000 atoms Performance: 2.316 ns/day, 10.364 hours/ns, 26.802 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.743 | 36.743 | 36.743 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1733 | 0.1733 | 0.1733 | 0.0 | 0.46 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.35685 | 0.35685 | 0.35685 | 0.0 | 0.96 Other | | 0.03748 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680184 ave 680184 max 680184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680184 Ave neighs/atom = 170.046 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17451.506 -17451.506 -17623.957 -17623.957 333.61917 333.61917 44376.771 44376.771 -1547.1248 -1547.1248 5000 -17450.657 -17450.657 -17624.283 -17624.283 335.89008 335.89008 44325.787 44325.787 480.72723 480.72723 Loop time of 38.6361 on 1 procs for 1000 steps with 4000 atoms Performance: 2.236 ns/day, 10.732 hours/ns, 25.883 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.14 | 38.14 | 38.14 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13488 | 0.13488 | 0.13488 | 0.0 | 0.35 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27993 | 0.27993 | 0.27993 | 0.0 | 0.72 Other | | 0.0816 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678232 ave 678232 max 678232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678232 Ave neighs/atom = 169.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.736112699011, Press = 973.097355785819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17450.657 -17450.657 -17624.283 -17624.283 335.89008 335.89008 44325.787 44325.787 480.72723 480.72723 6000 -17450.015 -17450.015 -17622.151 -17622.151 333.00744 333.00744 44330.63 44330.63 555.70959 555.70959 Loop time of 37.5413 on 1 procs for 1000 steps with 4000 atoms Performance: 2.301 ns/day, 10.428 hours/ns, 26.637 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.733 | 36.733 | 36.733 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12305 | 0.12305 | 0.12305 | 0.0 | 0.33 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.62788 | 0.62788 | 0.62788 | 0.0 | 1.67 Other | | 0.05706 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679844 ave 679844 max 679844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679844 Ave neighs/atom = 169.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.685714753625, Press = -9.58079527601432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17450.015 -17450.015 -17622.151 -17622.151 333.00744 333.00744 44330.63 44330.63 555.70959 555.70959 7000 -17452.831 -17452.831 -17621.232 -17621.232 325.78407 325.78407 44386.005 44386.005 -1608.4707 -1608.4707 Loop time of 37.5286 on 1 procs for 1000 steps with 4000 atoms Performance: 2.302 ns/day, 10.425 hours/ns, 26.646 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.864 | 36.864 | 36.864 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11318 | 0.11318 | 0.11318 | 0.0 | 0.30 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.50951 | 0.50951 | 0.50951 | 0.0 | 1.36 Other | | 0.04159 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679580 ave 679580 max 679580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679580 Ave neighs/atom = 169.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.257128801079, Press = 21.240492814367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17452.831 -17452.831 -17621.232 -17621.232 325.78407 325.78407 44386.005 44386.005 -1608.4707 -1608.4707 8000 -17448.226 -17448.226 -17624.138 -17624.138 340.31359 340.31359 44302.875 44302.875 1464.8207 1464.8207 Loop time of 36.6103 on 1 procs for 1000 steps with 4000 atoms Performance: 2.360 ns/day, 10.170 hours/ns, 27.315 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.973 | 35.973 | 35.973 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1529 | 0.1529 | 0.1529 | 0.0 | 0.42 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44263 | 0.44263 | 0.44263 | 0.0 | 1.21 Other | | 0.04136 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677984 ave 677984 max 677984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677984 Ave neighs/atom = 169.496 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.170730953329, Press = 24.873192523696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17448.226 -17448.226 -17624.138 -17624.138 340.31359 340.31359 44302.875 44302.875 1464.8207 1464.8207 9000 -17447.517 -17447.517 -17621.61 -17621.61 336.79561 336.79561 44353.403 44353.403 -214.334 -214.334 Loop time of 35.5991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.427 ns/day, 9.889 hours/ns, 28.091 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.812 | 34.812 | 34.812 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20102 | 0.20102 | 0.20102 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.54444 | 0.54444 | 0.54444 | 0.0 | 1.53 Other | | 0.04137 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680758 ave 680758 max 680758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680758 Ave neighs/atom = 170.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230724013708, Press = -1.64425963772111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17447.517 -17447.517 -17621.61 -17621.61 336.79561 336.79561 44353.403 44353.403 -214.334 -214.334 10000 -17452.869 -17452.869 -17622.943 -17622.943 329.01969 329.01969 44356.172 44356.172 -631.38495 -631.38495 Loop time of 36.3611 on 1 procs for 1000 steps with 4000 atoms Performance: 2.376 ns/day, 10.100 hours/ns, 27.502 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.654 | 35.654 | 35.654 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15296 | 0.15296 | 0.15296 | 0.0 | 0.42 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.47309 | 0.47309 | 0.47309 | 0.0 | 1.30 Other | | 0.08144 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678948 ave 678948 max 678948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678948 Ave neighs/atom = 169.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.576650095823, Press = 16.9285436049211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.869 -17452.869 -17622.943 -17622.943 329.01969 329.01969 44356.172 44356.172 -631.38495 -631.38495 11000 -17449.121 -17449.121 -17625.997 -17625.997 342.17873 342.17873 44311.306 44311.306 869.50969 869.50969 Loop time of 34.754 on 1 procs for 1000 steps with 4000 atoms Performance: 2.486 ns/day, 9.654 hours/ns, 28.774 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.182 | 34.182 | 34.182 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10485 | 0.10485 | 0.10485 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37291 | 0.37291 | 0.37291 | 0.0 | 1.07 Other | | 0.09413 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679094 ave 679094 max 679094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679094 Ave neighs/atom = 169.774 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.729975548886, Press = 3.93801986968039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17449.121 -17449.121 -17625.997 -17625.997 342.17873 342.17873 44311.306 44311.306 869.50969 869.50969 12000 -17452.723 -17452.723 -17624.394 -17624.394 332.10937 332.10937 44362.264 44362.264 -1018.3019 -1018.3019 Loop time of 33.2477 on 1 procs for 1000 steps with 4000 atoms Performance: 2.599 ns/day, 9.235 hours/ns, 30.077 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.586 | 32.586 | 32.586 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17307 | 0.17307 | 0.17307 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46695 | 0.46695 | 0.46695 | 0.0 | 1.40 Other | | 0.02158 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680342 ave 680342 max 680342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680342 Ave neighs/atom = 170.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.921871002054, Press = 5.35349722876275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17452.723 -17452.723 -17624.394 -17624.394 332.10937 332.10937 44362.264 44362.264 -1018.3019 -1018.3019 13000 -17449.759 -17449.759 -17621.482 -17621.482 332.20892 332.20892 44326.75 44326.75 807.22356 807.22356 Loop time of 34.2052 on 1 procs for 1000 steps with 4000 atoms Performance: 2.526 ns/day, 9.501 hours/ns, 29.235 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.786 | 33.786 | 33.786 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094265 | 0.094265 | 0.094265 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.30317 | 0.30317 | 0.30317 | 0.0 | 0.89 Other | | 0.0214 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679504 ave 679504 max 679504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679504 Ave neighs/atom = 169.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.786086902162, Press = 10.6068784946726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17449.759 -17449.759 -17621.482 -17621.482 332.20892 332.20892 44326.75 44326.75 807.22356 807.22356 14000 -17456.064 -17456.064 -17626.318 -17626.318 329.36812 329.36812 44281.771 44281.771 1862.9936 1862.9936 Loop time of 33.3411 on 1 procs for 1000 steps with 4000 atoms Performance: 2.591 ns/day, 9.261 hours/ns, 29.993 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.722 | 32.722 | 32.722 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15342 | 0.15342 | 0.15342 | 0.0 | 0.46 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44413 | 0.44413 | 0.44413 | 0.0 | 1.33 Other | | 0.02189 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679784 ave 679784 max 679784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679784 Ave neighs/atom = 169.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.414955092858, Press = 0.0922020156380998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17456.064 -17456.064 -17626.318 -17626.318 329.36812 329.36812 44281.771 44281.771 1862.9936 1862.9936 15000 -17446.643 -17446.643 -17621.836 -17621.836 338.92409 338.92409 44425.927 44425.927 -3111.9059 -3111.9059 Loop time of 34.4993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.504 ns/day, 9.583 hours/ns, 28.986 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.818 | 33.818 | 33.818 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12557 | 0.12557 | 0.12557 | 0.0 | 0.36 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43379 | 0.43379 | 0.43379 | 0.0 | 1.26 Other | | 0.1219 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 681074 ave 681074 max 681074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 681074 Ave neighs/atom = 170.268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.336453029135, Press = 3.94345863435182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17446.643 -17446.643 -17621.836 -17621.836 338.92409 338.92409 44425.927 44425.927 -3111.9059 -3111.9059 16000 -17452.38 -17452.38 -17623.886 -17623.886 331.78967 331.78967 44300.77 44300.77 1490.9957 1490.9957 Loop time of 32.999 on 1 procs for 1000 steps with 4000 atoms Performance: 2.618 ns/day, 9.166 hours/ns, 30.304 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.342 | 32.342 | 32.342 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13276 | 0.13276 | 0.13276 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.48277 | 0.48277 | 0.48277 | 0.0 | 1.46 Other | | 0.04145 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677804 ave 677804 max 677804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677804 Ave neighs/atom = 169.451 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.441171424983, Press = 8.06549647635813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17452.38 -17452.38 -17623.886 -17623.886 331.78967 331.78967 44300.77 44300.77 1490.9957 1490.9957 17000 -17448.734 -17448.734 -17622.685 -17622.685 336.5202 336.5202 44347.247 44347.247 -112.42349 -112.42349 Loop time of 32.6008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.650 ns/day, 9.056 hours/ns, 30.674 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.104 | 32.104 | 32.104 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072726 | 0.072726 | 0.072726 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36267 | 0.36267 | 0.36267 | 0.0 | 1.11 Other | | 0.06165 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680508 ave 680508 max 680508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680508 Ave neighs/atom = 170.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.494139684747, Press = 1.32534812194385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17448.734 -17448.734 -17622.685 -17622.685 336.5202 336.5202 44347.247 44347.247 -112.42349 -112.42349 18000 -17446.13 -17446.13 -17617.968 -17617.968 332.43144 332.43144 44381.984 44381.984 -902.16385 -902.16385 Loop time of 34.5536 on 1 procs for 1000 steps with 4000 atoms Performance: 2.500 ns/day, 9.598 hours/ns, 28.941 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.877 | 33.877 | 33.877 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13238 | 0.13238 | 0.13238 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.42254 | 0.42254 | 0.42254 | 0.0 | 1.22 Other | | 0.1216 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679806 ave 679806 max 679806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679806 Ave neighs/atom = 169.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.407615708046, Press = 2.56694372560662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17446.13 -17446.13 -17617.968 -17617.968 332.43144 332.43144 44381.984 44381.984 -902.16385 -902.16385 19000 -17453.483 -17453.483 -17623.687 -17623.687 329.2712 329.2712 44299.355 44299.355 1551.6079 1551.6079 Loop time of 37.6783 on 1 procs for 1000 steps with 4000 atoms Performance: 2.293 ns/day, 10.466 hours/ns, 26.541 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.041 | 37.041 | 37.041 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092911 | 0.092911 | 0.092911 | 0.0 | 0.25 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.46267 | 0.46267 | 0.46267 | 0.0 | 1.23 Other | | 0.08165 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678602 ave 678602 max 678602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678602 Ave neighs/atom = 169.65 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.440938318213, Press = 7.08969549641992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.483 -17453.483 -17623.687 -17623.687 329.2712 329.2712 44299.355 44299.355 1551.6079 1551.6079 20000 -17455.259 -17455.259 -17624.877 -17624.877 328.13724 328.13724 44311.125 44311.125 837.23058 837.23058 Loop time of 37.7617 on 1 procs for 1000 steps with 4000 atoms Performance: 2.288 ns/day, 10.489 hours/ns, 26.482 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.043 | 37.043 | 37.043 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15294 | 0.15294 | 0.15294 | 0.0 | 0.41 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52417 | 0.52417 | 0.52417 | 0.0 | 1.39 Other | | 0.04156 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680640 ave 680640 max 680640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680640 Ave neighs/atom = 170.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.439043840825, Press = -2.98321446294798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17455.259 -17455.259 -17624.877 -17624.877 328.13724 328.13724 44311.125 44311.125 837.23058 837.23058 21000 -17448.998 -17448.998 -17623.497 -17623.497 337.5819 337.5819 44364.956 44364.956 -929.74119 -929.74119 Loop time of 38.2927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.637 hours/ns, 26.115 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.515 | 37.515 | 37.515 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.60327 | 0.60327 | 0.60327 | 0.0 | 1.58 Other | | 0.06142 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680376 ave 680376 max 680376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680376 Ave neighs/atom = 170.094 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.316286089559, Press = 3.78900796042816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17448.998 -17448.998 -17623.497 -17623.497 337.5819 337.5819 44364.956 44364.956 -929.74119 -929.74119 22000 -17455.232 -17455.232 -17628.299 -17628.299 334.81078 334.81078 44322.684 44322.684 19.415345 19.415345 Loop time of 35.6695 on 1 procs for 1000 steps with 4000 atoms Performance: 2.422 ns/day, 9.908 hours/ns, 28.035 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.957 | 34.957 | 34.957 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17317 | 0.17317 | 0.17317 | 0.0 | 0.49 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47794 | 0.47794 | 0.47794 | 0.0 | 1.34 Other | | 0.06159 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679384 ave 679384 max 679384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679384 Ave neighs/atom = 169.846 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.225226422229, Press = 2.96812725383203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17455.232 -17455.232 -17628.299 -17628.299 334.81078 334.81078 44322.684 44322.684 19.415345 19.415345 23000 -17450.737 -17450.737 -17620.487 -17620.487 328.39322 328.39322 44337.236 44337.236 461.13136 461.13136 Loop time of 35.044 on 1 procs for 1000 steps with 4000 atoms Performance: 2.465 ns/day, 9.734 hours/ns, 28.536 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.585 | 34.585 | 34.585 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052854 | 0.052854 | 0.052854 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36421 | 0.36421 | 0.36421 | 0.0 | 1.04 Other | | 0.04143 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680458 ave 680458 max 680458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680458 Ave neighs/atom = 170.114 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230975950247, Press = 2.63088769882727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17450.737 -17450.737 -17620.487 -17620.487 328.39322 328.39322 44337.236 44337.236 461.13136 461.13136 24000 -17453.476 -17453.476 -17623.574 -17623.574 329.06748 329.06748 44322.483 44322.483 633.21949 633.21949 Loop time of 35.9169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.406 ns/day, 9.977 hours/ns, 27.842 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.069 | 35.069 | 35.069 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19327 | 0.19327 | 0.19327 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.61271 | 0.61271 | 0.61271 | 0.0 | 1.71 Other | | 0.04172 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678774 ave 678774 max 678774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678774 Ave neighs/atom = 169.694 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.230922313707, Press = 2.33254518981161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17453.476 -17453.476 -17623.574 -17623.574 329.06748 329.06748 44322.483 44322.483 633.21949 633.21949 25000 -17449.983 -17449.983 -17621.148 -17621.148 331.13145 331.13145 44350.631 44350.631 -62.750347 -62.750347 Loop time of 36.6727 on 1 procs for 1000 steps with 4000 atoms Performance: 2.356 ns/day, 10.187 hours/ns, 27.268 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.89 | 35.89 | 35.89 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19575 | 0.19575 | 0.19575 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46429 | 0.46429 | 0.46429 | 0.0 | 1.27 Other | | 0.1224 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679772 ave 679772 max 679772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679772 Ave neighs/atom = 169.943 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.294202393632, Press = 0.709156435679448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17449.983 -17449.983 -17621.148 -17621.148 331.13145 331.13145 44350.631 44350.631 -62.750347 -62.750347 26000 -17445.789 -17445.789 -17620.162 -17620.162 337.33578 337.33578 44356.489 44356.489 -129.35847 -129.35847 Loop time of 34.6595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.493 ns/day, 9.628 hours/ns, 28.852 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.072 | 34.072 | 34.072 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1332 | 0.1332 | 0.1332 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4333 | 0.4333 | 0.4333 | 0.0 | 1.25 Other | | 0.02131 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679182 ave 679182 max 679182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679182 Ave neighs/atom = 169.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.299988809045, Press = 3.33387778207286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17445.789 -17445.789 -17620.162 -17620.162 337.33578 337.33578 44356.489 44356.489 -129.35847 -129.35847 27000 -17452.466 -17452.466 -17623.833 -17623.833 331.52088 331.52088 44304.018 44304.018 1347.4884 1347.4884 Loop time of 35.141 on 1 procs for 1000 steps with 4000 atoms Performance: 2.459 ns/day, 9.761 hours/ns, 28.457 timesteps/s 37.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.534 | 34.534 | 34.534 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18296 | 0.18296 | 0.18296 | 0.0 | 0.52 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.32234 | 0.32234 | 0.32234 | 0.0 | 0.92 Other | | 0.1015 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678792 ave 678792 max 678792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678792 Ave neighs/atom = 169.698 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.364029560176, Press = 0.667271197375554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17452.466 -17452.466 -17623.833 -17623.833 331.52088 331.52088 44304.018 44304.018 1347.4884 1347.4884 28000 -17446.5 -17446.5 -17619.429 -17619.429 334.54383 334.54383 44410.049 44410.049 -2205.5907 -2205.5907 Loop time of 35.1417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.459 ns/day, 9.762 hours/ns, 28.456 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.391 | 34.391 | 34.391 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 0.38 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.53554 | 0.53554 | 0.53554 | 0.0 | 1.52 Other | | 0.08149 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680438 ave 680438 max 680438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680438 Ave neighs/atom = 170.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.402132548854, Press = 0.71337519014424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17446.5 -17446.5 -17619.429 -17619.429 334.54383 334.54383 44410.049 44410.049 -2205.5907 -2205.5907 29000 -17455.451 -17455.451 -17628.938 -17628.938 335.62313 335.62313 44303.62 44303.62 721.78732 721.78732 Loop time of 33.9189 on 1 procs for 1000 steps with 4000 atoms Performance: 2.547 ns/day, 9.422 hours/ns, 29.482 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.422 | 33.422 | 33.422 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13282 | 0.13282 | 0.13282 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30207 | 0.30207 | 0.30207 | 0.0 | 0.89 Other | | 0.06147 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 677266 ave 677266 max 677266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 677266 Ave neighs/atom = 169.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.381421259985, Press = 3.92674027439002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17455.451 -17455.451 -17628.938 -17628.938 335.62313 335.62313 44303.62 44303.62 721.78732 721.78732 30000 -17452.166 -17452.166 -17623.461 -17623.461 331.38131 331.38131 44324.206 44324.206 625.63771 625.63771 Loop time of 34.6822 on 1 procs for 1000 steps with 4000 atoms Performance: 2.491 ns/day, 9.634 hours/ns, 28.833 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.056 | 34.056 | 34.056 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15283 | 0.15283 | 0.15283 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45205 | 0.45205 | 0.45205 | 0.0 | 1.30 Other | | 0.02167 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680590 ave 680590 max 680590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680590 Ave neighs/atom = 170.148 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.374432021561, Press = -0.415440048197401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17452.166 -17452.166 -17623.461 -17623.461 331.38131 331.38131 44324.206 44324.206 625.63771 625.63771 31000 -17448.295 -17448.295 -17620.394 -17620.394 332.93777 332.93777 44360.137 44360.137 -362.41679 -362.41679 Loop time of 30.2584 on 1 procs for 1000 steps with 4000 atoms Performance: 2.855 ns/day, 8.405 hours/ns, 33.049 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.753 | 29.753 | 29.753 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1326 | 0.1326 | 0.1326 | 0.0 | 0.44 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.33209 | 0.33209 | 0.33209 | 0.0 | 1.10 Other | | 0.0411 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679738 ave 679738 max 679738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679738 Ave neighs/atom = 169.935 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.376929709777, Press = 2.13620511463779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17448.295 -17448.295 -17620.394 -17620.394 332.93777 332.93777 44360.137 44360.137 -362.41679 -362.41679 32000 -17445.884 -17445.884 -17620.228 -17620.228 337.28047 337.28047 44353.088 44353.088 -31.757296 -31.757296 Loop time of 27.9707 on 1 procs for 1000 steps with 4000 atoms Performance: 3.089 ns/day, 7.770 hours/ns, 35.752 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.47 | 27.47 | 27.47 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091994 | 0.091994 | 0.091994 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.38705 | 0.38705 | 0.38705 | 0.0 | 1.38 Other | | 0.0214 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679014 ave 679014 max 679014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679014 Ave neighs/atom = 169.754 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.365663309645, Press = 1.59628225605895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17445.884 -17445.884 -17620.228 -17620.228 337.28047 337.28047 44353.088 44353.088 -31.757296 -31.757296 33000 -17449.537 -17449.537 -17619.744 -17619.744 329.27813 329.27813 44367.604 44367.604 -629.10519 -629.10519 Loop time of 29.1322 on 1 procs for 1000 steps with 4000 atoms Performance: 2.966 ns/day, 8.092 hours/ns, 34.326 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.444 | 28.444 | 28.444 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14327 | 0.14327 | 0.14327 | 0.0 | 0.49 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46355 | 0.46355 | 0.46355 | 0.0 | 1.59 Other | | 0.0818 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678728 ave 678728 max 678728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678728 Ave neighs/atom = 169.682 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.467807097355, Press = 2.59341297137086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17449.537 -17449.537 -17619.744 -17619.744 329.27813 329.27813 44367.604 44367.604 -629.10519 -629.10519 34000 -17450.611 -17450.611 -17623.278 -17623.278 334.03536 334.03536 44272.807 44272.807 2732.7735 2732.7735 Loop time of 29.5344 on 1 procs for 1000 steps with 4000 atoms Performance: 2.925 ns/day, 8.204 hours/ns, 33.859 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.099 | 29.099 | 29.099 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28225 | 0.28225 | 0.28225 | 0.0 | 0.96 Other | | 0.04147 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678112 ave 678112 max 678112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678112 Ave neighs/atom = 169.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.447927953825, Press = 1.09465404072194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17450.611 -17450.611 -17623.278 -17623.278 334.03536 334.03536 44272.807 44272.807 2732.7735 2732.7735 35000 -17446.835 -17446.835 -17620.459 -17620.459 335.88742 335.88742 44410.719 44410.719 -2329.6912 -2329.6912 Loop time of 29.6287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.916 ns/day, 8.230 hours/ns, 33.751 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.01 | 29.01 | 29.01 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13273 | 0.13273 | 0.13273 | 0.0 | 0.45 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45413 | 0.45413 | 0.45413 | 0.0 | 1.53 Other | | 0.03144 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680528 ave 680528 max 680528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680528 Ave neighs/atom = 170.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.518984450463, Press = -0.193944908462732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17446.835 -17446.835 -17620.459 -17620.459 335.88742 335.88742 44410.719 44410.719 -2329.6912 -2329.6912 36000 -17448.035 -17448.035 -17620.284 -17620.284 333.22842 333.22842 44333.269 44333.269 699.73927 699.73927 Loop time of 30.5797 on 1 procs for 1000 steps with 4000 atoms Performance: 2.825 ns/day, 8.494 hours/ns, 32.701 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.025 | 30.025 | 30.025 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14525 | 0.14525 | 0.14525 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38704 | 0.38704 | 0.38704 | 0.0 | 1.27 Other | | 0.02203 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678026 ave 678026 max 678026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678026 Ave neighs/atom = 169.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.499092190817, Press = 2.4286169323774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17448.035 -17448.035 -17620.284 -17620.284 333.22842 333.22842 44333.269 44333.269 699.73927 699.73927 37000 -17454.092 -17454.092 -17622.576 -17622.576 325.94332 325.94332 44331.831 44331.831 369.17014 369.17014 Loop time of 29.7272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.906 ns/day, 8.258 hours/ns, 33.639 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.174 | 29.174 | 29.174 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074179 | 0.074179 | 0.074179 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.4169 | 0.4169 | 0.4169 | 0.0 | 1.40 Other | | 0.06164 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678888 ave 678888 max 678888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678888 Ave neighs/atom = 169.722 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.461101106847, Press = 1.1094981474865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17454.092 -17454.092 -17622.576 -17622.576 325.94332 325.94332 44331.831 44331.831 369.17014 369.17014 38000 -17451.026 -17451.026 -17619.277 -17619.277 325.49277 325.49277 44363.018 44363.018 -437.57359 -437.57359 Loop time of 28.6351 on 1 procs for 1000 steps with 4000 atoms Performance: 3.017 ns/day, 7.954 hours/ns, 34.922 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.158 | 28.158 | 28.158 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092618 | 0.092618 | 0.092618 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30258 | 0.30258 | 0.30258 | 0.0 | 1.06 Other | | 0.08154 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679630 ave 679630 max 679630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679630 Ave neighs/atom = 169.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.478057626998, Press = 1.48545939586636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17451.026 -17451.026 -17619.277 -17619.277 325.49277 325.49277 44363.018 44363.018 -437.57359 -437.57359 39000 -17448.78 -17448.78 -17619.947 -17619.947 331.13376 331.13376 44303.795 44303.795 1884.0323 1884.0323 Loop time of 26.5451 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.672 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.008 | 26.008 | 26.008 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092382 | 0.092382 | 0.092382 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3636 | 0.3636 | 0.3636 | 0.0 | 1.37 Other | | 0.0812 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678062 ave 678062 max 678062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678062 Ave neighs/atom = 169.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.454863903752, Press = 1.13696644635217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17448.78 -17448.78 -17619.947 -17619.947 331.13376 331.13376 44303.795 44303.795 1884.0323 1884.0323 40000 -17451.542 -17451.542 -17623.322 -17623.322 332.31969 332.31969 44394.109 44394.109 -2154.7582 -2154.7582 Loop time of 25.2775 on 1 procs for 1000 steps with 4000 atoms Performance: 3.418 ns/day, 7.022 hours/ns, 39.561 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.856 | 24.856 | 24.856 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072518 | 0.072518 | 0.072518 | 0.0 | 0.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28567 | 0.28567 | 0.28567 | 0.0 | 1.13 Other | | 0.06346 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679976 ave 679976 max 679976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679976 Ave neighs/atom = 169.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.46001680212, Press = 0.473979492507341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17451.542 -17451.542 -17623.322 -17623.322 332.31969 332.31969 44394.109 44394.109 -2154.7582 -2154.7582 41000 -17450.767 -17450.767 -17623.239 -17623.239 333.65933 333.65933 44314.62 44314.62 1029.7436 1029.7436 Loop time of 25.81 on 1 procs for 1000 steps with 4000 atoms Performance: 3.348 ns/day, 7.169 hours/ns, 38.745 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.435 | 25.435 | 25.435 | 0.0 | 98.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092526 | 0.092526 | 0.092526 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24085 | 0.24085 | 0.24085 | 0.0 | 0.93 Other | | 0.04148 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678030 ave 678030 max 678030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678030 Ave neighs/atom = 169.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.436190113772, Press = 2.62981914138884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17450.767 -17450.767 -17623.239 -17623.239 333.65933 333.65933 44314.62 44314.62 1029.7436 1029.7436 42000 -17449.338 -17449.338 -17622.933 -17622.933 335.83185 335.83185 44342.654 44342.654 20.932331 20.932331 Loop time of 25.9721 on 1 procs for 1000 steps with 4000 atoms Performance: 3.327 ns/day, 7.214 hours/ns, 38.503 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.538 | 25.538 | 25.538 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072294 | 0.072294 | 0.072294 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32103 | 0.32103 | 0.32103 | 0.0 | 1.24 Other | | 0.04107 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679778 ave 679778 max 679778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679778 Ave neighs/atom = 169.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.44843711996, Press = -0.582644596621271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17449.338 -17449.338 -17622.933 -17622.933 335.83185 335.83185 44342.654 44342.654 20.932331 20.932331 43000 -17450.914 -17450.914 -17624.527 -17624.527 335.86538 335.86538 44399.62 44399.62 -2493.9167 -2493.9167 Loop time of 23.4605 on 1 procs for 1000 steps with 4000 atoms Performance: 3.683 ns/day, 6.517 hours/ns, 42.625 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.065 | 23.065 | 23.065 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072054 | 0.072054 | 0.072054 | 0.0 | 0.31 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30187 | 0.30187 | 0.30187 | 0.0 | 1.29 Other | | 0.02111 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678996 ave 678996 max 678996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678996 Ave neighs/atom = 169.749 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.422647529713, Press = 1.83905954100853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17450.914 -17450.914 -17624.527 -17624.527 335.86538 335.86538 44399.62 44399.62 -2493.9167 -2493.9167 44000 -17450.364 -17450.364 -17622.487 -17622.487 332.98362 332.98362 44314.039 44314.039 1160.4539 1160.4539 Loop time of 25.7979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.763 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.262 | 25.262 | 25.262 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17239 | 0.17239 | 0.17239 | 0.0 | 0.67 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34262 | 0.34262 | 0.34262 | 0.0 | 1.33 Other | | 0.02123 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678198 ave 678198 max 678198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678198 Ave neighs/atom = 169.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.410246447279, Press = 1.45489669430885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17450.364 -17450.364 -17622.487 -17622.487 332.98362 332.98362 44314.039 44314.039 1160.4539 1160.4539 45000 -17452.367 -17452.367 -17621.718 -17621.718 327.62192 327.62192 44338.056 44338.056 294.11152 294.11152 Loop time of 25.5663 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.102 hours/ns, 39.114 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.169 | 25.169 | 25.169 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092453 | 0.092453 | 0.092453 | 0.0 | 0.36 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28374 | 0.28374 | 0.28374 | 0.0 | 1.11 Other | | 0.02138 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679818 ave 679818 max 679818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679818 Ave neighs/atom = 169.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.386401647957, Press = 0.15487964269463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17452.367 -17452.367 -17621.718 -17621.718 327.62192 327.62192 44338.056 44338.056 294.11152 294.11152 46000 -17452.866 -17452.866 -17623.779 -17623.779 330.64376 330.64376 44333.622 44333.622 182.85139 182.85139 Loop time of 21.5127 on 1 procs for 1000 steps with 4000 atoms Performance: 4.016 ns/day, 5.976 hours/ns, 46.484 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.089 | 21.089 | 21.089 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12047 | 0.12047 | 0.12047 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28215 | 0.28215 | 0.28215 | 0.0 | 1.31 Other | | 0.02133 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679388 ave 679388 max 679388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679388 Ave neighs/atom = 169.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.40673202812, Press = 1.06341840727994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17452.866 -17452.866 -17623.779 -17623.779 330.64376 330.64376 44333.622 44333.622 182.85139 182.85139 47000 -17450.13 -17450.13 -17620.901 -17620.901 330.36789 330.36789 44319.203 44319.203 1164.3128 1164.3128 Loop time of 24.9211 on 1 procs for 1000 steps with 4000 atoms Performance: 3.467 ns/day, 6.923 hours/ns, 40.127 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.534 | 24.534 | 24.534 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081769 | 0.081769 | 0.081769 | 0.0 | 0.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28415 | 0.28415 | 0.28415 | 0.0 | 1.14 Other | | 0.0213 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680004 ave 680004 max 680004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680004 Ave neighs/atom = 170.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.440709495216, Press = 1.27258830315762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17450.13 -17450.13 -17620.901 -17620.901 330.36789 330.36789 44319.203 44319.203 1164.3128 1164.3128 48000 -17451.948 -17451.948 -17625.518 -17625.518 335.78142 335.78142 44338.274 44338.274 -172.43371 -172.43371 Loop time of 21.0244 on 1 procs for 1000 steps with 4000 atoms Performance: 4.110 ns/day, 5.840 hours/ns, 47.564 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.627 | 20.627 | 20.627 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11241 | 0.11241 | 0.11241 | 0.0 | 0.53 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24326 | 0.24326 | 0.24326 | 0.0 | 1.16 Other | | 0.04145 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679984 ave 679984 max 679984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679984 Ave neighs/atom = 169.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.484906535863, Press = 0.411696482451715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17451.948 -17451.948 -17625.518 -17625.518 335.78142 335.78142 44338.274 44338.274 -172.43371 -172.43371 49000 -17454.659 -17454.659 -17623.882 -17623.882 327.37305 327.37305 44363.992 44363.992 -1101.8587 -1101.8587 Loop time of 24.7742 on 1 procs for 1000 steps with 4000 atoms Performance: 3.488 ns/day, 6.882 hours/ns, 40.365 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.258 | 24.258 | 24.258 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13203 | 0.13203 | 0.13203 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3429 | 0.3429 | 0.3429 | 0.0 | 1.38 Other | | 0.04129 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679866 ave 679866 max 679866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679866 Ave neighs/atom = 169.966 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.481881834038, Press = 1.20074349742113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17454.659 -17454.659 -17623.882 -17623.882 327.37305 327.37305 44363.992 44363.992 -1101.8587 -1101.8587 50000 -17448.06 -17448.06 -17621.365 -17621.365 335.27201 335.27201 44290.039 44290.039 2331.058 2331.058 Loop time of 24.2792 on 1 procs for 1000 steps with 4000 atoms Performance: 3.559 ns/day, 6.744 hours/ns, 41.188 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.863 | 23.863 | 23.863 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092415 | 0.092415 | 0.092415 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28192 | 0.28192 | 0.28192 | 0.0 | 1.16 Other | | 0.04162 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678878 ave 678878 max 678878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678878 Ave neighs/atom = 169.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.460380872299, Press = 1.0942780959127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17448.06 -17448.06 -17621.365 -17621.365 335.27201 335.27201 44290.039 44290.039 2331.058 2331.058 51000 -17456.131 -17456.131 -17624.337 -17624.337 325.40421 325.40421 44386.536 44386.536 -2041.2555 -2041.2555 Loop time of 24.5678 on 1 procs for 1000 steps with 4000 atoms Performance: 3.517 ns/day, 6.824 hours/ns, 40.704 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.147 | 24.147 | 24.147 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075251 | 0.075251 | 0.075251 | 0.0 | 0.31 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.32347 | 0.32347 | 0.32347 | 0.0 | 1.32 Other | | 0.02162 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680516 ave 680516 max 680516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680516 Ave neighs/atom = 170.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.423234338754, Press = -0.200503634753294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17456.131 -17456.131 -17624.337 -17624.337 325.40421 325.40421 44386.536 44386.536 -2041.2555 -2041.2555 52000 -17447.36 -17447.36 -17624.534 -17624.534 342.75445 342.75445 44337.936 44337.936 35.965362 35.965362 Loop time of 27.2327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.173 ns/day, 7.565 hours/ns, 36.721 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.683 | 26.683 | 26.683 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092244 | 0.092244 | 0.092244 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35595 | 0.35595 | 0.35595 | 0.0 | 1.31 Other | | 0.1014 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678880 ave 678880 max 678880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678880 Ave neighs/atom = 169.72 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.389475068516, Press = 1.75051878348195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17447.36 -17447.36 -17624.534 -17624.534 342.75445 342.75445 44337.936 44337.936 35.965362 35.965362 53000 -17447.211 -17447.211 -17620.996 -17620.996 336.19733 336.19733 44341.07 44341.07 353.57817 353.57817 Loop time of 29.4517 on 1 procs for 1000 steps with 4000 atoms Performance: 2.934 ns/day, 8.181 hours/ns, 33.954 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.826 | 28.826 | 28.826 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1621 | 0.1621 | 0.1621 | 0.0 | 0.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.42136 | 0.42136 | 0.42136 | 0.0 | 1.43 Other | | 0.04176 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679364 ave 679364 max 679364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679364 Ave neighs/atom = 169.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.380595823628, Press = 0.713078810146475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17447.211 -17447.211 -17620.996 -17620.996 336.19733 336.19733 44341.07 44341.07 353.57817 353.57817 54000 -17450.331 -17450.331 -17624.03 -17624.03 336.03205 336.03205 44343.45 44343.45 -159.29846 -159.29846 Loop time of 29.4314 on 1 procs for 1000 steps with 4000 atoms Performance: 2.936 ns/day, 8.175 hours/ns, 33.977 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.835 | 28.835 | 28.835 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.4623 | 0.4623 | 0.4623 | 0.0 | 1.57 Other | | 0.02145 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679286 ave 679286 max 679286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679286 Ave neighs/atom = 169.821 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.426402798268, Press = 0.634013020358666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17450.331 -17450.331 -17624.03 -17624.03 336.03205 336.03205 44343.45 44343.45 -159.29846 -159.29846 55000 -17452.616 -17452.616 -17623.269 -17623.269 330.14023 330.14023 44335.937 44335.937 180.36385 180.36385 Loop time of 29.4263 on 1 procs for 1000 steps with 4000 atoms Performance: 2.936 ns/day, 8.174 hours/ns, 33.983 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.896 | 28.896 | 28.896 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086409 | 0.086409 | 0.086409 | 0.0 | 0.29 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.36221 | 0.36221 | 0.36221 | 0.0 | 1.23 Other | | 0.0813 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679810 ave 679810 max 679810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679810 Ave neighs/atom = 169.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.404242203581, Press = 0.712566911808035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17452.616 -17452.616 -17623.269 -17623.269 330.14023 330.14023 44335.937 44335.937 180.36385 180.36385 56000 -17446.53 -17446.53 -17618.697 -17618.697 333.06839 333.06839 44330.413 44330.413 1010.717 1010.717 Loop time of 29.4598 on 1 procs for 1000 steps with 4000 atoms Performance: 2.933 ns/day, 8.183 hours/ns, 33.945 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.975 | 28.975 | 28.975 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13283 | 0.13283 | 0.13283 | 0.0 | 0.45 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 0.25851 | 0.25851 | 0.25851 | 0.0 | 0.88 Other | | 0.09363 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679798 ave 679798 max 679798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679798 Ave neighs/atom = 169.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.398069196769, Press = 0.337918760621353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17446.53 -17446.53 -17618.697 -17618.697 333.06839 333.06839 44330.413 44330.413 1010.717 1010.717 57000 -17451.712 -17451.712 -17624.502 -17624.502 334.27399 334.27399 44385.961 44385.961 -1955.9118 -1955.9118 Loop time of 29.1457 on 1 procs for 1000 steps with 4000 atoms Performance: 2.964 ns/day, 8.096 hours/ns, 34.310 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.497 | 28.497 | 28.497 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.47673 | 0.47673 | 0.47673 | 0.0 | 1.64 Other | | 0.0395 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679146 ave 679146 max 679146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679146 Ave neighs/atom = 169.786 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.426612746717, Press = 0.781116921903341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17451.712 -17451.712 -17624.502 -17624.502 334.27399 334.27399 44385.961 44385.961 -1955.9118 -1955.9118 58000 -17446.478 -17446.478 -17620.169 -17620.169 336.01724 336.01724 44287.733 44287.733 2574.9442 2574.9442 Loop time of 29.6384 on 1 procs for 1000 steps with 4000 atoms Performance: 2.915 ns/day, 8.233 hours/ns, 33.740 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.223 | 29.223 | 29.223 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092159 | 0.092159 | 0.092159 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26215 | 0.26215 | 0.26215 | 0.0 | 0.88 Other | | 0.06127 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678706 ave 678706 max 678706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678706 Ave neighs/atom = 169.677 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.436370721959, Press = 1.1857293817454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17446.478 -17446.478 -17620.169 -17620.169 336.01724 336.01724 44287.733 44287.733 2574.9442 2574.9442 59000 -17450.724 -17450.724 -17621.956 -17621.956 331.26043 331.26043 44380.2 44380.2 -1402.0625 -1402.0625 Loop time of 30.688 on 1 procs for 1000 steps with 4000 atoms Performance: 2.815 ns/day, 8.524 hours/ns, 32.586 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.122 | 30.122 | 30.122 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10228 | 0.10228 | 0.10228 | 0.0 | 0.33 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.4023 | 0.4023 | 0.4023 | 0.0 | 1.31 Other | | 0.06139 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680244 ave 680244 max 680244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680244 Ave neighs/atom = 170.061 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.400567491624, Press = -0.0350930045347087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17450.724 -17450.724 -17621.956 -17621.956 331.26043 331.26043 44380.2 44380.2 -1402.0625 -1402.0625 60000 -17455.344 -17455.344 -17622.79 -17622.79 323.93479 323.93479 44321.863 44321.863 679.15376 679.15376 Loop time of 29.3991 on 1 procs for 1000 steps with 4000 atoms Performance: 2.939 ns/day, 8.166 hours/ns, 34.015 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.934 | 28.934 | 28.934 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12211 | 0.12211 | 0.12211 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28153 | 0.28153 | 0.28153 | 0.0 | 0.96 Other | | 0.06148 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 678848 ave 678848 max 678848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 678848 Ave neighs/atom = 169.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.377550189358, Press = 1.01129737303333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17455.344 -17455.344 -17622.79 -17622.79 323.93479 323.93479 44321.863 44321.863 679.15376 679.15376 61000 -17452.067 -17452.067 -17622.963 -17622.963 330.61093 330.61093 44332.658 44332.658 341.962 341.962 Loop time of 30.3753 on 1 procs for 1000 steps with 4000 atoms Performance: 2.844 ns/day, 8.438 hours/ns, 32.921 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.767 | 29.767 | 29.767 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14238 | 0.14238 | 0.14238 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40434 | 0.40434 | 0.40434 | 0.0 | 1.33 Other | | 0.06126 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680526 ave 680526 max 680526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680526 Ave neighs/atom = 170.131 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.347541382586, Press = 0.360742800760536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17452.067 -17452.067 -17622.963 -17622.963 330.61093 330.61093 44332.658 44332.658 341.962 341.962 62000 -17456.402 -17456.402 -17626.174 -17626.174 328.43627 328.43627 44315.81 44315.81 501.32856 501.32856 Loop time of 29.9867 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.330 hours/ns, 33.348 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.549 | 29.549 | 29.549 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15614 | 0.15614 | 0.15614 | 0.0 | 0.52 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26032 | 0.26032 | 0.26032 | 0.0 | 0.87 Other | | 0.02117 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 679792 ave 679792 max 679792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 679792 Ave neighs/atom = 169.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.346136638442, Press = 0.890587113341026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17456.402 -17456.402 -17626.174 -17626.174 328.43627 328.43627 44315.81 44315.81 501.32856 501.32856 63000 -17449.514 -17449.514 -17622.735 -17622.735 335.10821 335.10821 44330.012 44330.012 501.98178 501.98178 Loop time of 26.5477 on 1 procs for 1000 steps with 4000 atoms Performance: 3.255 ns/day, 7.374 hours/ns, 37.668 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.073 | 26.073 | 26.073 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092118 | 0.092118 | 0.092118 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34118 | 0.34118 | 0.34118 | 0.0 | 1.29 Other | | 0.0415 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 680368 ave 680368 max 680368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 680368 Ave neighs/atom = 170.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 44342.3451178628 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0