# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56523135304451*${_u_distance} variable latticeconst_converted equal 3.56523135304451*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56523135304451 Lattice spacing in x,y,z = 3.56523 3.56523 3.56523 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.6523 35.6523 35.6523) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.000812769 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style lcbop pair_coeff * * ./SM_469631949122_000-files/b'C.lcbop' C Reading potential file ./SM_469631949122_000-files/b'C.lcbop' with DATE: 2012-05-22 mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45317.2086511454 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*1*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45317.2086511454*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45317.2086511454 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58461.043 -58461.043 -58805.504 -58805.504 333.15 333.15 45317.209 45317.209 8119.3491 8119.3491 1000 -58104.557 -58104.557 -58451.922 -58451.922 335.95889 335.95889 45635.834 45635.834 -2943.5315 -2943.5315 Loop time of 231.661 on 1 procs for 1000 steps with 8000 atoms Performance: 0.373 ns/day, 64.350 hours/ns, 4.317 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 | 230.67 | 230.67 | 230.67 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1843 | 0.1843 | 0.1843 | 0.0 | 0.08 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.71777 | 0.71777 | 0.71777 | 0.0 | 0.31 Other | | 0.08909 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.712e+06 ave 3.712e+06 max 3.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712000 Ave neighs/atom = 464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58104.557 -58104.557 -58451.922 -58451.922 335.95889 335.95889 45635.834 45635.834 -2943.5315 -2943.5315 2000 -58133.326 -58133.326 -58476.136 -58476.136 331.55398 331.55398 45593.721 45593.721 -84.395766 -84.395766 Loop time of 241.289 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 67.025 hours/ns, 4.144 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240 | 240 | 240 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22393 | 0.22393 | 0.22393 | 0.0 | 0.09 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.949 | 0.949 | 0.949 | 0.0 | 0.39 Other | | 0.1192 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70424e+06 ave 3.70424e+06 max 3.70424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704240 Ave neighs/atom = 463.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58133.326 -58133.326 -58476.136 -58476.136 331.55398 331.55398 45593.721 45593.721 -84.395766 -84.395766 3000 -58126.117 -58126.117 -58469.12 -58469.12 331.7397 331.7397 45580.796 45580.796 1395.2034 1395.2034 Loop time of 246.077 on 1 procs for 1000 steps with 8000 atoms Performance: 0.351 ns/day, 68.355 hours/ns, 4.064 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.94 | 244.94 | 244.94 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26761 | 0.26761 | 0.26761 | 0.0 | 0.11 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.77376 | 0.77376 | 0.77376 | 0.0 | 0.31 Other | | 0.09944 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70574e+06 ave 3.70574e+06 max 3.70574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705738 Ave neighs/atom = 463.217 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58126.117 -58126.117 -58469.12 -58469.12 331.7397 331.7397 45580.796 45580.796 1395.2034 1395.2034 4000 -58121.64 -58121.64 -58467.422 -58467.422 334.42787 334.42787 45610.529 45610.529 -1125.1687 -1125.1687 Loop time of 241.446 on 1 procs for 1000 steps with 8000 atoms Performance: 0.358 ns/day, 67.068 hours/ns, 4.142 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 240.32 | 240.32 | 240.32 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21485 | 0.21485 | 0.21485 | 0.0 | 0.09 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.81156 | 0.81156 | 0.81156 | 0.0 | 0.34 Other | | 0.09952 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70599e+06 ave 3.70599e+06 max 3.70599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705994 Ave neighs/atom = 463.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58121.64 -58121.64 -58467.422 -58467.422 334.42787 334.42787 45610.529 45610.529 -1125.1687 -1125.1687 5000 -58132.862 -58132.862 -58473.398 -58473.398 329.35416 329.35416 45582.336 45582.336 1045.8217 1045.8217 Loop time of 243.429 on 1 procs for 1000 steps with 8000 atoms Performance: 0.355 ns/day, 67.619 hours/ns, 4.108 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.39 | 242.39 | 242.39 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34459 | 0.34459 | 0.34459 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.65461 | 0.65461 | 0.65461 | 0.0 | 0.27 Other | | 0.03882 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70523e+06 ave 3.70523e+06 max 3.70523e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705230 Ave neighs/atom = 463.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.761351105223, Press = -620.091005674114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58132.862 -58132.862 -58473.398 -58473.398 329.35416 329.35416 45582.336 45582.336 1045.8217 1045.8217 6000 -58119.954 -58119.954 -58470.829 -58470.829 339.35312 339.35312 45597.825 45597.825 -41.362856 -41.362856 Loop time of 235.208 on 1 procs for 1000 steps with 8000 atoms Performance: 0.367 ns/day, 65.335 hours/ns, 4.252 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.01 | 234.01 | 234.01 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.237 | 0.237 | 0.237 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.82079 | 0.82079 | 0.82079 | 0.0 | 0.35 Other | | 0.1393 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70603e+06 ave 3.70603e+06 max 3.70603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706028 Ave neighs/atom = 463.253 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.92370685318, Press = 44.6405855008879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58119.954 -58119.954 -58470.829 -58470.829 339.35312 339.35312 45597.825 45597.825 -41.362856 -41.362856 7000 -58129.857 -58129.857 -58472.064 -58472.064 330.96973 330.96973 45628.58 45628.58 -3262.4459 -3262.4459 Loop time of 272.758 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.766 hours/ns, 3.666 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.48 | 271.48 | 271.48 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25585 | 0.25585 | 0.25585 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.92388 | 0.92388 | 0.92388 | 0.0 | 0.34 Other | | 0.09958 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70571e+06 ave 3.70571e+06 max 3.70571e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705706 Ave neighs/atom = 463.213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.876922246295, Press = -55.0323256840159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58129.857 -58129.857 -58472.064 -58472.064 330.96973 330.96973 45628.58 45628.58 -3262.4459 -3262.4459 8000 -58126.15 -58126.15 -58470.198 -58470.198 332.75024 332.75024 45561.335 45561.335 3109.2122 3109.2122 Loop time of 269.931 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.981 hours/ns, 3.705 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.52 | 268.52 | 268.52 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30649 | 0.30649 | 0.30649 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.0183 | 1.0183 | 1.0183 | 0.0 | 0.38 Other | | 0.08964 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70503e+06 ave 3.70503e+06 max 3.70503e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705032 Ave neighs/atom = 463.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.135633335906, Press = -10.0519945567852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58126.15 -58126.15 -58470.198 -58470.198 332.75024 332.75024 45561.335 45561.335 3109.2122 3109.2122 9000 -58121.964 -58121.964 -58469.087 -58469.087 335.72477 335.72477 45607.205 45607.205 -1071.4297 -1071.4297 Loop time of 269.743 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.929 hours/ns, 3.707 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.43 | 268.43 | 268.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30589 | 0.30589 | 0.30589 | 0.0 | 0.11 Output | 6.8188e-05 | 6.8188e-05 | 6.8188e-05 | 0.0 | 0.00 Modify | 0.82341 | 0.82341 | 0.82341 | 0.0 | 0.31 Other | | 0.1798 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7063e+06 ave 3.7063e+06 max 3.7063e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706304 Ave neighs/atom = 463.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.016219078887, Press = -1.72037101036327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58121.964 -58121.964 -58469.087 -58469.087 335.72477 335.72477 45607.205 45607.205 -1071.4297 -1071.4297 10000 -58131.699 -58131.699 -58472.704 -58472.704 329.80716 329.80716 45597.034 45597.034 -371.11686 -371.11686 Loop time of 267.786 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.385 hours/ns, 3.734 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.6 | 266.6 | 266.6 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28799 | 0.28799 | 0.28799 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.79024 | 0.79024 | 0.79024 | 0.0 | 0.30 Other | | 0.11 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70542e+06 ave 3.70542e+06 max 3.70542e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705420 Ave neighs/atom = 463.178 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.027648796426, Press = -13.6636263383636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58131.699 -58131.699 -58472.704 -58472.704 329.80716 329.80716 45597.034 45597.034 -371.11686 -371.11686 11000 -58126.752 -58126.752 -58473.438 -58473.438 335.30179 335.30179 45582.72 45582.72 1076.4256 1076.4256 Loop time of 271.555 on 1 procs for 1000 steps with 8000 atoms Performance: 0.318 ns/day, 75.432 hours/ns, 3.682 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.49 | 270.49 | 270.49 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24441 | 0.24441 | 0.24441 | 0.0 | 0.09 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.74294 | 0.74294 | 0.74294 | 0.0 | 0.27 Other | | 0.0795 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70598e+06 ave 3.70598e+06 max 3.70598e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705984 Ave neighs/atom = 463.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.973869771712, Press = -1.70140194215854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58126.752 -58126.752 -58473.438 -58473.438 335.30179 335.30179 45582.72 45582.72 1076.4256 1076.4256 12000 -58123.792 -58123.792 -58466.267 -58466.267 331.22908 331.22908 45622.038 45622.038 -2261.6064 -2261.6064 Loop time of 272.833 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.787 hours/ns, 3.665 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.67 | 271.67 | 271.67 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2753 | 0.2753 | 0.2753 | 0.0 | 0.10 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.79005 | 0.79005 | 0.79005 | 0.0 | 0.29 Other | | 0.09969 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70637e+06 ave 3.70637e+06 max 3.70637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706372 Ave neighs/atom = 463.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.766061017604, Press = -4.10743397690055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58123.792 -58123.792 -58466.267 -58466.267 331.22908 331.22908 45622.038 45622.038 -2261.6064 -2261.6064 13000 -58130.533 -58130.533 -58472.073 -58472.073 330.32556 330.32556 45568.414 45568.414 2421.106 2421.106 Loop time of 273.773 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 76.048 hours/ns, 3.653 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.55 | 272.55 | 272.55 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28547 | 0.28547 | 0.28547 | 0.0 | 0.10 Output | 3.5763e-05 | 3.5763e-05 | 3.5763e-05 | 0.0 | 0.00 Modify | 0.87943 | 0.87943 | 0.87943 | 0.0 | 0.32 Other | | 0.05921 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70513e+06 ave 3.70513e+06 max 3.70513e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705126 Ave neighs/atom = 463.141 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.697713323273, Press = -13.2830397965565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58130.533 -58130.533 -58472.073 -58472.073 330.32556 330.32556 45568.414 45568.414 2421.106 2421.106 14000 -58125.315 -58125.315 -58471.077 -58471.077 334.40871 334.40871 45590.044 45590.044 432.75931 432.75931 Loop time of 264.983 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.607 hours/ns, 3.774 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.95 | 263.95 | 263.95 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27975 | 0.27975 | 0.27975 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.67799 | 0.67799 | 0.67799 | 0.0 | 0.26 Other | | 0.07956 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70643e+06 ave 3.70643e+06 max 3.70643e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706428 Ave neighs/atom = 463.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.736550752173, Press = 8.13499759187336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58125.315 -58125.315 -58471.077 -58471.077 334.40871 334.40871 45590.044 45590.044 432.75931 432.75931 15000 -58128.149 -58128.149 -58470.336 -58470.336 330.95009 330.95009 45607.071 45607.071 -1125.8912 -1125.8912 Loop time of 273.669 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 76.019 hours/ns, 3.654 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.39 | 272.39 | 272.39 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34561 | 0.34561 | 0.34561 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.86777 | 0.86777 | 0.86777 | 0.0 | 0.32 Other | | 0.06415 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70585e+06 ave 3.70585e+06 max 3.70585e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705852 Ave neighs/atom = 463.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.705419337946, Press = -5.2178772333303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58128.149 -58128.149 -58470.336 -58470.336 330.95009 330.95009 45607.071 45607.071 -1125.8912 -1125.8912 16000 -58134.719 -58134.719 -58477.405 -58477.405 331.43384 331.43384 45583.536 45583.536 714.57827 714.57827 Loop time of 269.88 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 74.967 hours/ns, 3.705 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.56 | 268.56 | 268.56 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39601 | 0.39601 | 0.39601 | 0.0 | 0.15 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.83922 | 0.83922 | 0.83922 | 0.0 | 0.31 Other | | 0.07965 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70531e+06 ave 3.70531e+06 max 3.70531e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705310 Ave neighs/atom = 463.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.720482882342, Press = -3.09791927218211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58134.719 -58134.719 -58477.405 -58477.405 331.43384 331.43384 45583.536 45583.536 714.57827 714.57827 17000 -58124.128 -58124.128 -58466.284 -58466.284 330.92103 330.92103 45603.535 45603.535 -590.87891 -590.87891 Loop time of 273.109 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 75.864 hours/ns, 3.662 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.96 | 271.96 | 271.96 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20872 | 0.20872 | 0.20872 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.83855 | 0.83855 | 0.83855 | 0.0 | 0.31 Other | | 0.09933 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70628e+06 ave 3.70628e+06 max 3.70628e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706282 Ave neighs/atom = 463.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.659967667101, Press = -1.87572645828123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58124.128 -58124.128 -58466.284 -58466.284 330.92103 330.92103 45603.535 45603.535 -590.87891 -590.87891 18000 -58127.712 -58127.712 -58467.418 -58467.418 328.55032 328.55032 45596.986 45596.986 -64.962229 -64.962229 Loop time of 259.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 72.111 hours/ns, 3.852 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.48 | 258.48 | 258.48 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26591 | 0.26591 | 0.26591 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.77272 | 0.77272 | 0.77272 | 0.0 | 0.30 Other | | 0.07747 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70539e+06 ave 3.70539e+06 max 3.70539e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705390 Ave neighs/atom = 463.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.677804466601, Press = -6.65896235879709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58127.712 -58127.712 -58467.418 -58467.418 328.55032 328.55032 45596.986 45596.986 -64.962229 -64.962229 19000 -58121.995 -58121.995 -58469.125 -58469.125 335.73042 335.73042 45571.888 45571.888 2310.4086 2310.4086 Loop time of 258.602 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.834 hours/ns, 3.867 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.49 | 257.49 | 257.49 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27523 | 0.27523 | 0.27523 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.71793 | 0.71793 | 0.71793 | 0.0 | 0.28 Other | | 0.1196 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70564e+06 ave 3.70564e+06 max 3.70564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705644 Ave neighs/atom = 463.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.709078871266, Press = 2.3417020122061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58121.995 -58121.995 -58469.125 -58469.125 335.73042 335.73042 45571.888 45571.888 2310.4086 2310.4086 20000 -58119.557 -58119.557 -58466.501 -58466.501 335.55161 335.55161 45635.104 45635.104 -3569.6008 -3569.6008 Loop time of 249.747 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.374 hours/ns, 4.004 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.67 | 248.67 | 248.67 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38725 | 0.38725 | 0.38725 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.62971 | 0.62971 | 0.62971 | 0.0 | 0.25 Other | | 0.05975 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70587e+06 ave 3.70587e+06 max 3.70587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705870 Ave neighs/atom = 463.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.768961417989, Press = -3.41221278659245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58119.557 -58119.557 -58466.501 -58466.501 335.55161 335.55161 45635.104 45635.104 -3569.6008 -3569.6008 21000 -58127.809 -58127.809 -58468.01 -58468.01 329.0305 329.0305 45572.269 45572.269 2189.49 2189.49 Loop time of 266.777 on 1 procs for 1000 steps with 8000 atoms Performance: 0.324 ns/day, 74.105 hours/ns, 3.748 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.27 | 265.27 | 265.27 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32756 | 0.32756 | 0.32756 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.0793 | 1.0793 | 1.0793 | 0.0 | 0.40 Other | | 0.1004 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70439e+06 ave 3.70439e+06 max 3.70439e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704392 Ave neighs/atom = 463.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852073607443, Press = -4.8875255580369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58127.809 -58127.809 -58468.01 -58468.01 329.0305 329.0305 45572.269 45572.269 2189.49 2189.49 22000 -58131.362 -58131.362 -58473.781 -58473.781 331.17483 331.17483 45594.019 45594.019 125.66572 125.66572 Loop time of 290.285 on 1 procs for 1000 steps with 8000 atoms Performance: 0.298 ns/day, 80.635 hours/ns, 3.445 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.87 | 288.87 | 288.87 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37876 | 0.37876 | 0.37876 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.96027 | 0.96027 | 0.96027 | 0.0 | 0.33 Other | | 0.08031 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70593e+06 ave 3.70593e+06 max 3.70593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705930 Ave neighs/atom = 463.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811043687619, Press = 0.0115932680438431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58131.362 -58131.362 -58473.781 -58473.781 331.17483 331.17483 45594.019 45594.019 125.66572 125.66572 23000 -58125.613 -58125.613 -58468.813 -58468.813 331.93007 331.93007 45602.147 45602.147 -411.22679 -411.22679 Loop time of 290.315 on 1 procs for 1000 steps with 8000 atoms Performance: 0.298 ns/day, 80.643 hours/ns, 3.445 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.98 | 288.98 | 288.98 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33114 | 0.33114 | 0.33114 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.89934 | 0.89934 | 0.89934 | 0.0 | 0.31 Other | | 0.1004 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70595e+06 ave 3.70595e+06 max 3.70595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705952 Ave neighs/atom = 463.244 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.790988951342, Press = -2.616539096151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58125.613 -58125.613 -58468.813 -58468.813 331.93007 331.93007 45602.147 45602.147 -411.22679 -411.22679 24000 -58124.922 -58124.922 -58472.528 -58472.528 336.19219 336.19219 45590.859 45590.859 502.04692 502.04692 Loop time of 290.236 on 1 procs for 1000 steps with 8000 atoms Performance: 0.298 ns/day, 80.621 hours/ns, 3.445 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.9 | 288.9 | 288.9 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33157 | 0.33157 | 0.33157 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.83943 | 0.83943 | 0.83943 | 0.0 | 0.29 Other | | 0.1605 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70536e+06 ave 3.70536e+06 max 3.70536e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705358 Ave neighs/atom = 463.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792264484036, Press = -2.49403984643029 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58124.922 -58124.922 -58472.528 -58472.528 336.19219 336.19219 45590.859 45590.859 502.04692 502.04692 25000 -58127.429 -58127.429 -58468.543 -58468.543 329.91324 329.91324 45596.441 45596.441 -68.905614 -68.905614 Loop time of 288.943 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.262 hours/ns, 3.461 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.43 | 287.43 | 287.43 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27103 | 0.27103 | 0.27103 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.0709 | 1.0709 | 1.0709 | 0.0 | 0.37 Other | | 0.1662 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7059e+06 ave 3.7059e+06 max 3.7059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705898 Ave neighs/atom = 463.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.819236790886, Press = -0.982546099800506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58127.429 -58127.429 -58468.543 -58468.543 329.91324 329.91324 45596.441 45596.441 -68.905614 -68.905614 26000 -58122.266 -58122.266 -58465.231 -58465.231 331.70379 331.70379 45603.696 45603.696 -469.92037 -469.92037 Loop time of 279.497 on 1 procs for 1000 steps with 8000 atoms Performance: 0.309 ns/day, 77.638 hours/ns, 3.578 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.96 | 277.96 | 277.96 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36098 | 0.36098 | 0.36098 | 0.0 | 0.13 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 1.0331 | 1.0331 | 1.0331 | 0.0 | 0.37 Other | | 0.1402 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70527e+06 ave 3.70527e+06 max 3.70527e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705268 Ave neighs/atom = 463.159 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902242369539, Press = -3.25750368268746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58122.266 -58122.266 -58465.231 -58465.231 331.70379 331.70379 45603.696 45603.696 -469.92037 -469.92037 27000 -58127.646 -58127.646 -58471.188 -58471.188 332.26135 332.26135 45580.366 45580.366 1187.3355 1187.3355 Loop time of 280.612 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.948 hours/ns, 3.564 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.2 | 279.2 | 279.2 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34831 | 0.34831 | 0.34831 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.94743 | 0.94743 | 0.94743 | 0.0 | 0.34 Other | | 0.1202 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70485e+06 ave 3.70485e+06 max 3.70485e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704848 Ave neighs/atom = 463.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902593732723, Press = -1.32014154623399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58127.646 -58127.646 -58471.188 -58471.188 332.26135 332.26135 45580.366 45580.366 1187.3355 1187.3355 28000 -58122.48 -58122.48 -58468.953 -58468.953 335.09636 335.09636 45613.937 45613.937 -1572.4796 -1572.4796 Loop time of 280.263 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.851 hours/ns, 3.568 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.02 | 279.02 | 279.02 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29704 | 0.29704 | 0.29704 | 0.0 | 0.11 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.88656 | 0.88656 | 0.88656 | 0.0 | 0.32 Other | | 0.06003 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70551e+06 ave 3.70551e+06 max 3.70551e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705510 Ave neighs/atom = 463.189 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91338463074, Press = -1.10035701316393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58122.48 -58122.48 -58468.953 -58468.953 335.09636 335.09636 45613.937 45613.937 -1572.4796 -1572.4796 29000 -58130.91 -58130.91 -58476.554 -58476.554 334.29399 334.29399 45582.039 45582.039 911.65612 911.65612 Loop time of 280.745 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.985 hours/ns, 3.562 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.37 | 279.37 | 279.37 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25861 | 0.25861 | 0.25861 | 0.0 | 0.09 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.95172 | 0.95172 | 0.95172 | 0.0 | 0.34 Other | | 0.1609 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70481e+06 ave 3.70481e+06 max 3.70481e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704814 Ave neighs/atom = 463.102 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925357196299, Press = -4.80449503791141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58130.91 -58130.91 -58476.554 -58476.554 334.29399 334.29399 45582.039 45582.039 911.65612 911.65612 30000 -58122.733 -58122.733 -58470.517 -58470.517 336.36339 336.36339 45576.845 45576.845 1695.1541 1695.1541 Loop time of 274.212 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.170 hours/ns, 3.647 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.96 | 272.96 | 272.96 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25696 | 0.25696 | 0.25696 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.89867 | 0.89867 | 0.89867 | 0.0 | 0.33 Other | | 0.1002 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70607e+06 ave 3.70607e+06 max 3.70607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706066 Ave neighs/atom = 463.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.876462422114, Press = 2.03778402709995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58122.733 -58122.733 -58470.517 -58470.517 336.36339 336.36339 45576.845 45576.845 1695.1541 1695.1541 31000 -58127.131 -58127.131 -58465.288 -58465.288 327.05297 327.05297 45629.887 45629.887 -3127.9479 -3127.9479 Loop time of 260.825 on 1 procs for 1000 steps with 8000 atoms Performance: 0.331 ns/day, 72.451 hours/ns, 3.834 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.76 | 259.76 | 259.76 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22684 | 0.22684 | 0.22684 | 0.0 | 0.09 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.75833 | 0.75833 | 0.75833 | 0.0 | 0.29 Other | | 0.08022 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70576e+06 ave 3.70576e+06 max 3.70576e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705756 Ave neighs/atom = 463.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864244425657, Press = -2.71966172348709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58127.131 -58127.131 -58465.288 -58465.288 327.05297 327.05297 45629.887 45629.887 -3127.9479 -3127.9479 32000 -58120.719 -58120.719 -58470.685 -58470.685 338.4746 338.4746 45571.625 45571.625 2370.3368 2370.3368 Loop time of 256.359 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.211 hours/ns, 3.901 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.14 | 255.14 | 255.14 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35528 | 0.35528 | 0.35528 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.78643 | 0.78643 | 0.78643 | 0.0 | 0.31 Other | | 0.07987 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70432e+06 ave 3.70432e+06 max 3.70432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704320 Ave neighs/atom = 463.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.878403210261, Press = -2.14863860437835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58120.719 -58120.719 -58470.685 -58470.685 338.4746 338.4746 45571.625 45571.625 2370.3368 2370.3368 33000 -58129.12 -58129.12 -58471.256 -58471.256 330.90203 330.90203 45604.627 45604.627 -976.96316 -976.96316 Loop time of 260.546 on 1 procs for 1000 steps with 8000 atoms Performance: 0.332 ns/day, 72.374 hours/ns, 3.838 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 259.32 | 259.32 | 259.32 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34669 | 0.34669 | 0.34669 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.8393 | 0.8393 | 0.8393 | 0.0 | 0.32 Other | | 0.03996 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70575e+06 ave 3.70575e+06 max 3.70575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705752 Ave neighs/atom = 463.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.913470705407, Press = 0.677472689661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58129.12 -58129.12 -58471.256 -58471.256 330.90203 330.90203 45604.627 45604.627 -976.96316 -976.96316 34000 -58126.405 -58126.405 -58469.272 -58469.272 331.60858 331.60858 45607.907 45607.907 -1138.8019 -1138.8019 Loop time of 254.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.340 ns/day, 70.583 hours/ns, 3.935 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.85 | 252.85 | 252.85 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28783 | 0.28783 | 0.28783 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.86039 | 0.86039 | 0.86039 | 0.0 | 0.34 Other | | 0.1008 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70533e+06 ave 3.70533e+06 max 3.70533e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705330 Ave neighs/atom = 463.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.949346521393, Press = -3.75696529315294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58126.405 -58126.405 -58469.272 -58469.272 331.60858 331.60858 45607.907 45607.907 -1138.8019 -1138.8019 35000 -58127.841 -58127.841 -58470.697 -58470.697 331.59789 331.59789 45564.617 45564.617 2927.6614 2927.6614 Loop time of 261.694 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.693 hours/ns, 3.821 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.32 | 260.32 | 260.32 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30762 | 0.30762 | 0.30762 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.98859 | 0.98859 | 0.98859 | 0.0 | 0.38 Other | | 0.08044 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70497e+06 ave 3.70497e+06 max 3.70497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704972 Ave neighs/atom = 463.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905864483487, Press = -0.0632407519487874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58127.841 -58127.841 -58470.697 -58470.697 331.59789 331.59789 45564.617 45564.617 2927.6614 2927.6614 36000 -58131.48 -58131.48 -58469.569 -58469.569 326.98745 326.98745 45624.838 45624.838 -2906.7464 -2906.7464 Loop time of 261.504 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.640 hours/ns, 3.824 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.3 | 260.3 | 260.3 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28789 | 0.28789 | 0.28789 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.80022 | 0.80022 | 0.80022 | 0.0 | 0.31 Other | | 0.1207 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70579e+06 ave 3.70579e+06 max 3.70579e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705786 Ave neighs/atom = 463.223 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898470089332, Press = -0.822211486400008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58131.48 -58131.48 -58469.569 -58469.569 326.98745 326.98745 45624.838 45624.838 -2906.7464 -2906.7464 37000 -58125.552 -58125.552 -58469.135 -58469.135 332.30022 332.30022 45578.062 45578.062 1622.8667 1622.8667 Loop time of 256.162 on 1 procs for 1000 steps with 8000 atoms Performance: 0.337 ns/day, 71.156 hours/ns, 3.904 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.91 | 254.91 | 254.91 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30698 | 0.30698 | 0.30698 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.88025 | 0.88025 | 0.88025 | 0.0 | 0.34 Other | | 0.06021 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70432e+06 ave 3.70432e+06 max 3.70432e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704322 Ave neighs/atom = 463.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877460363499, Press = -3.38935933730594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58125.552 -58125.552 -58469.135 -58469.135 332.30022 332.30022 45578.062 45578.062 1622.8667 1622.8667 38000 -58128.01 -58128.01 -58471.01 -58471.01 331.73706 331.73706 45584.635 45584.635 1031.078 1031.078 Loop time of 255.222 on 1 procs for 1000 steps with 8000 atoms Performance: 0.339 ns/day, 70.895 hours/ns, 3.918 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.04 | 254.04 | 254.04 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23222 | 0.23222 | 0.23222 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.77733 | 0.77733 | 0.77733 | 0.0 | 0.30 Other | | 0.1766 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70547e+06 ave 3.70547e+06 max 3.70547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705474 Ave neighs/atom = 463.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88917301389, Press = 1.11904489985361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58128.01 -58128.01 -58471.01 -58471.01 331.73706 331.73706 45584.635 45584.635 1031.078 1031.078 39000 -58118.158 -58118.158 -58462.632 -58462.632 333.16258 333.16258 45619.753 45619.753 -1839.1966 -1839.1966 Loop time of 258.796 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.888 hours/ns, 3.864 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.57 | 257.57 | 257.57 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26734 | 0.26734 | 0.26734 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.85838 | 0.85838 | 0.85838 | 0.0 | 0.33 Other | | 0.09996 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70575e+06 ave 3.70575e+06 max 3.70575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705750 Ave neighs/atom = 463.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923793486428, Press = -1.9751847461709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58118.158 -58118.158 -58462.632 -58462.632 333.16258 333.16258 45619.753 45619.753 -1839.1966 -1839.1966 40000 -58125.115 -58125.115 -58472.362 -58472.362 335.84418 335.84418 45580.357 45580.357 1340.7619 1340.7619 Loop time of 243.854 on 1 procs for 1000 steps with 8000 atoms Performance: 0.354 ns/day, 67.737 hours/ns, 4.101 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 242.32 | 242.32 | 242.32 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30737 | 0.30737 | 0.30737 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 1.0832 | 1.0832 | 1.0832 | 0.0 | 0.44 Other | | 0.1405 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70476e+06 ave 3.70476e+06 max 3.70476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704762 Ave neighs/atom = 463.095 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939806991337, Press = -1.36090115516141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58125.115 -58125.115 -58472.362 -58472.362 335.84418 335.84418 45580.357 45580.357 1340.7619 1340.7619 41000 -58124.459 -58124.459 -58470.842 -58470.842 335.00885 335.00885 45602.813 45602.813 -658.37738 -658.37738 Loop time of 238.68 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.300 hours/ns, 4.190 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.48 | 237.48 | 237.48 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38699 | 0.38699 | 0.38699 | 0.0 | 0.16 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.59857 | 0.59857 | 0.59857 | 0.0 | 0.25 Other | | 0.2104 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70599e+06 ave 3.70599e+06 max 3.70599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705990 Ave neighs/atom = 463.249 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.960698019088, Press = -0.665959830979367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58124.459 -58124.459 -58470.842 -58470.842 335.00885 335.00885 45602.813 45602.813 -658.37738 -658.37738 42000 -58118.779 -58118.779 -58465.578 -58465.578 335.41122 335.41122 45599.139 45599.139 -39.982663 -39.982663 Loop time of 228.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.378 ns/day, 63.500 hours/ns, 4.374 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.37 | 227.37 | 227.37 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25582 | 0.25582 | 0.25582 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.81528 | 0.81528 | 0.81528 | 0.0 | 0.36 Other | | 0.1599 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70556e+06 ave 3.70556e+06 max 3.70556e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705558 Ave neighs/atom = 463.195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.957791768029, Press = -1.56856318422151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58118.779 -58118.779 -58465.578 -58465.578 335.41122 335.41122 45599.139 45599.139 -39.982663 -39.982663 43000 -58129.382 -58129.382 -58468.197 -58468.197 327.68986 327.68986 45588.101 45588.101 657.0186 657.0186 Loop time of 216.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.398 ns/day, 60.270 hours/ns, 4.609 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.83 | 215.83 | 215.83 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28601 | 0.28601 | 0.28601 | 0.0 | 0.13 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.81046 | 0.81046 | 0.81046 | 0.0 | 0.37 Other | | 0.03975 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70541e+06 ave 3.70541e+06 max 3.70541e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705406 Ave neighs/atom = 463.176 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.996356249285, Press = -0.751035331052018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58129.382 -58129.382 -58468.197 -58468.197 327.68986 327.68986 45588.101 45588.101 657.0186 657.0186 44000 -58118.104 -58118.104 -58464.746 -58464.746 335.25907 335.25907 45617.396 45617.396 -1819.0521 -1819.0521 Loop time of 217.494 on 1 procs for 1000 steps with 8000 atoms Performance: 0.397 ns/day, 60.415 hours/ns, 4.598 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 216.53 | 216.53 | 216.53 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22597 | 0.22597 | 0.22597 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.6994 | 0.6994 | 0.6994 | 0.0 | 0.32 Other | | 0.03998 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70574e+06 ave 3.70574e+06 max 3.70574e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705744 Ave neighs/atom = 463.218 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.033043661574, Press = -1.33015405035004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58118.104 -58118.104 -58464.746 -58464.746 335.25907 335.25907 45617.396 45617.396 -1819.0521 -1819.0521 45000 -58123.502 -58123.502 -58468.217 -58468.217 333.39605 333.39605 45575.682 45575.682 2186.9195 2186.9195 Loop time of 207.779 on 1 procs for 1000 steps with 8000 atoms Performance: 0.416 ns/day, 57.717 hours/ns, 4.813 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.83 | 206.83 | 206.83 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19014 | 0.19014 | 0.19014 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.66603 | 0.66603 | 0.66603 | 0.0 | 0.32 Other | | 0.09114 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70497e+06 ave 3.70497e+06 max 3.70497e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704974 Ave neighs/atom = 463.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.053615970185, Press = -2.35687792982022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58123.502 -58123.502 -58468.217 -58468.217 333.39605 333.39605 45575.682 45575.682 2186.9195 2186.9195 46000 -58129.99 -58129.99 -58471.734 -58471.734 330.5226 330.5226 45593.14 45593.14 70.979424 70.979424 Loop time of 249.417 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.283 hours/ns, 4.009 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 248.22 | 248.22 | 248.22 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35193 | 0.35193 | 0.35193 | 0.0 | 0.14 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.77842 | 0.77842 | 0.77842 | 0.0 | 0.31 Other | | 0.06299 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70599e+06 ave 3.70599e+06 max 3.70599e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705988 Ave neighs/atom = 463.248 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.05843114602, Press = 1.25728713373902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58129.99 -58129.99 -58471.734 -58471.734 330.5226 330.5226 45593.14 45593.14 70.979424 70.979424 47000 -58129.641 -58129.641 -58472.675 -58472.675 331.76979 331.76979 45620.662 45620.662 -2596.4776 -2596.4776 Loop time of 249.361 on 1 procs for 1000 steps with 8000 atoms Performance: 0.346 ns/day, 69.267 hours/ns, 4.010 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.76 | 247.76 | 247.76 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35281 | 0.35281 | 0.35281 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0688 | 1.0688 | 1.0688 | 0.0 | 0.43 Other | | 0.1757 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70603e+06 ave 3.70603e+06 max 3.70603e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706032 Ave neighs/atom = 463.254 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.04792151221, Press = -2.67180951231971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58129.641 -58129.641 -58472.675 -58472.675 331.76979 331.76979 45620.662 45620.662 -2596.4776 -2596.4776 48000 -58124.765 -58124.765 -58466.552 -58466.552 330.56364 330.56364 45577.108 45577.108 1931.7716 1931.7716 Loop time of 253.126 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.313 hours/ns, 3.951 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.19 | 252.19 | 252.19 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26173 | 0.26173 | 0.26173 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.60615 | 0.60615 | 0.60615 | 0.0 | 0.24 Other | | 0.06483 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70521e+06 ave 3.70521e+06 max 3.70521e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705210 Ave neighs/atom = 463.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.013216328595, Press = -0.976585170899409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58124.765 -58124.765 -58466.552 -58466.552 330.56364 330.56364 45577.108 45577.108 1931.7716 1931.7716 49000 -58130.486 -58130.486 -58469.704 -58469.704 328.07953 328.07953 45600.445 45600.445 -493.90338 -493.90338 Loop time of 240.043 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.679 hours/ns, 4.166 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.83 | 238.83 | 238.83 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30236 | 0.30236 | 0.30236 | 0.0 | 0.13 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.7978 | 0.7978 | 0.7978 | 0.0 | 0.33 Other | | 0.1132 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70569e+06 ave 3.70569e+06 max 3.70569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705688 Ave neighs/atom = 463.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.999186846249, Press = -0.553407025885597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58130.486 -58130.486 -58469.704 -58469.704 328.07953 328.07953 45600.445 45600.445 -493.90338 -493.90338 50000 -58127.957 -58127.957 -58471.241 -58471.241 332.01194 332.01194 45596.635 45596.635 -178.46319 -178.46319 Loop time of 238.616 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.282 hours/ns, 4.191 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.51 | 237.51 | 237.51 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25417 | 0.25417 | 0.25417 | 0.0 | 0.11 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.74506 | 0.74506 | 0.74506 | 0.0 | 0.31 Other | | 0.1044 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70564e+06 ave 3.70564e+06 max 3.70564e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705640 Ave neighs/atom = 463.205 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.022470390976, Press = -1.44698693552397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -58127.957 -58127.957 -58471.241 -58471.241 332.01194 332.01194 45596.635 45596.635 -178.46319 -178.46319 51000 -58118.777 -58118.777 -58466.695 -58466.695 336.49315 336.49315 45582.572 45582.572 1534.0613 1534.0613 Loop time of 216.396 on 1 procs for 1000 steps with 8000 atoms Performance: 0.399 ns/day, 60.110 hours/ns, 4.621 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 215.35 | 215.35 | 215.35 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26273 | 0.26273 | 0.26273 | 0.0 | 0.12 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.6556 | 0.6556 | 0.6556 | 0.0 | 0.30 Other | | 0.1247 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7059e+06 ave 3.7059e+06 max 3.7059e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705904 Ave neighs/atom = 463.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.056524493305, Press = -0.327990492126353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -58118.777 -58118.777 -58466.695 -58466.695 336.49315 336.49315 45582.572 45582.572 1534.0613 1534.0613 52000 -58123.888 -58123.888 -58469.138 -58469.138 333.91329 333.91329 45637.088 45637.088 -4002.0317 -4002.0317 Loop time of 221.672 on 1 procs for 1000 steps with 8000 atoms Performance: 0.390 ns/day, 61.576 hours/ns, 4.511 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 220.41 | 220.41 | 220.41 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43538 | 0.43538 | 0.43538 | 0.0 | 0.20 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.73794 | 0.73794 | 0.73794 | 0.0 | 0.33 Other | | 0.08497 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70587e+06 ave 3.70587e+06 max 3.70587e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705870 Ave neighs/atom = 463.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.070173774459, Press = -0.605929167080757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -58123.888 -58123.888 -58469.138 -58469.138 333.91329 333.91329 45637.088 45637.088 -4002.0317 -4002.0317 53000 -58129.618 -58129.618 -58473.879 -58473.879 332.9563 332.9563 45570.527 45570.527 2198.0053 2198.0053 Loop time of 222.628 on 1 procs for 1000 steps with 8000 atoms Performance: 0.388 ns/day, 61.841 hours/ns, 4.492 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 221.55 | 221.55 | 221.55 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35303 | 0.35303 | 0.35303 | 0.0 | 0.16 Output | 0.0001061 | 0.0001061 | 0.0001061 | 0.0 | 0.00 Modify | 0.65956 | 0.65956 | 0.65956 | 0.0 | 0.30 Other | | 0.06519 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70455e+06 ave 3.70455e+06 max 3.70455e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704554 Ave neighs/atom = 463.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.068381233691, Press = -2.3095238109075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -58129.618 -58129.618 -58473.879 -58473.879 332.9563 332.9563 45570.527 45570.527 2198.0053 2198.0053 54000 -58132.013 -58132.013 -58472.243 -58472.243 329.05736 329.05736 45590.647 45590.647 329.93878 329.93878 Loop time of 220.847 on 1 procs for 1000 steps with 8000 atoms Performance: 0.391 ns/day, 61.346 hours/ns, 4.528 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 219.68 | 219.68 | 219.68 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28379 | 0.28379 | 0.28379 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.7992 | 0.7992 | 0.7992 | 0.0 | 0.36 Other | | 0.08502 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70612e+06 ave 3.70612e+06 max 3.70612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706120 Ave neighs/atom = 463.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.055727848911, Press = 0.421728501209969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -58132.013 -58132.013 -58472.243 -58472.243 329.05736 329.05736 45590.647 45590.647 329.93878 329.93878 55000 -58121.855 -58121.855 -58468.494 -58468.494 335.25667 335.25667 45611.561 45611.561 -1388.5657 -1388.5657 Loop time of 209.692 on 1 procs for 1000 steps with 8000 atoms Performance: 0.412 ns/day, 58.248 hours/ns, 4.769 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.42 | 208.42 | 208.42 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33065 | 0.33065 | 0.33065 | 0.0 | 0.16 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.79662 | 0.79662 | 0.79662 | 0.0 | 0.38 Other | | 0.1445 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70593e+06 ave 3.70593e+06 max 3.70593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705932 Ave neighs/atom = 463.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.031196791822, Press = -1.49443702857852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -58121.855 -58121.855 -58468.494 -58468.494 335.25667 335.25667 45611.561 45611.561 -1388.5657 -1388.5657 56000 -58132.04 -58132.04 -58473.698 -58473.698 330.43852 330.43852 45580.621 45580.621 1191.7848 1191.7848 Loop time of 186.379 on 1 procs for 1000 steps with 8000 atoms Performance: 0.464 ns/day, 51.772 hours/ns, 5.365 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.43 | 185.43 | 185.43 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25529 | 0.25529 | 0.25529 | 0.0 | 0.14 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.61138 | 0.61138 | 0.61138 | 0.0 | 0.33 Other | | 0.08534 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70536e+06 ave 3.70536e+06 max 3.70536e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705362 Ave neighs/atom = 463.17 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.026574512005, Press = -0.838764599337527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -58132.04 -58132.04 -58473.698 -58473.698 330.43852 330.43852 45580.621 45580.621 1191.7848 1191.7848 57000 -58122.598 -58122.598 -58464.421 -58464.421 330.59791 330.59791 45602.371 45602.371 -404.97975 -404.97975 Loop time of 174.187 on 1 procs for 1000 steps with 8000 atoms Performance: 0.496 ns/day, 48.385 hours/ns, 5.741 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.4 | 173.4 | 173.4 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16583 | 0.16583 | 0.16583 | 0.0 | 0.10 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.52921 | 0.52921 | 0.52921 | 0.0 | 0.30 Other | | 0.09605 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70637e+06 ave 3.70637e+06 max 3.70637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706368 Ave neighs/atom = 463.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.015101448224, Press = -0.69152145226854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -58122.598 -58122.598 -58464.421 -58464.421 330.59791 330.59791 45602.371 45602.371 -404.97975 -404.97975 58000 -58133.277 -58133.277 -58475.895 -58475.895 331.3671 331.3671 45592.242 45592.242 53.744802 53.744802 Loop time of 174.642 on 1 procs for 1000 steps with 8000 atoms Performance: 0.495 ns/day, 48.512 hours/ns, 5.726 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.9 | 173.9 | 173.9 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20604 | 0.20604 | 0.20604 | 0.0 | 0.12 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.48928 | 0.48928 | 0.48928 | 0.0 | 0.28 Other | | 0.0466 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70567e+06 ave 3.70567e+06 max 3.70567e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705674 Ave neighs/atom = 463.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.987232802272, Press = -1.0803767697631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -58133.277 -58133.277 -58475.895 -58475.895 331.3671 331.3671 45592.242 45592.242 53.744802 53.744802 59000 -58122.051 -58122.051 -58469.94 -58469.94 336.46577 336.46577 45598.524 45598.524 -151.88094 -151.88094 Loop time of 169.322 on 1 procs for 1000 steps with 8000 atoms Performance: 0.510 ns/day, 47.034 hours/ns, 5.906 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.52 | 168.52 | 168.52 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22881 | 0.22881 | 0.22881 | 0.0 | 0.14 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.46733 | 0.46733 | 0.46733 | 0.0 | 0.28 Other | | 0.1065 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70586e+06 ave 3.70586e+06 max 3.70586e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705862 Ave neighs/atom = 463.233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.972192260824, Press = -0.858312834699846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -58122.051 -58122.051 -58469.94 -58469.94 336.46577 336.46577 45598.524 45598.524 -151.88094 -151.88094 60000 -58127.911 -58127.911 -58470.805 -58470.805 331.63389 331.63389 45597.232 45597.232 -246.35171 -246.35171 Loop time of 171.555 on 1 procs for 1000 steps with 8000 atoms Performance: 0.504 ns/day, 47.654 hours/ns, 5.829 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.85 | 170.85 | 170.85 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1873 | 0.1873 | 0.1873 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.47201 | 0.47201 | 0.47201 | 0.0 | 0.28 Other | | 0.04652 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70575e+06 ave 3.70575e+06 max 3.70575e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705748 Ave neighs/atom = 463.219 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.952571320325, Press = -0.903667208277261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -58127.911 -58127.911 -58470.805 -58470.805 331.63389 331.63389 45597.232 45597.232 -246.35171 -246.35171 61000 -58124.289 -58124.289 -58474.153 -58474.153 338.37527 338.37527 45597.746 45597.746 -288.1765 -288.1765 Loop time of 162.825 on 1 procs for 1000 steps with 8000 atoms Performance: 0.531 ns/day, 45.229 hours/ns, 6.142 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.04 | 162.04 | 162.04 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14736 | 0.14736 | 0.14736 | 0.0 | 0.09 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.57253 | 0.57253 | 0.57253 | 0.0 | 0.35 Other | | 0.06646 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70583e+06 ave 3.70583e+06 max 3.70583e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705826 Ave neighs/atom = 463.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929406419728, Press = -1.22877178947799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -58124.289 -58124.289 -58474.153 -58474.153 338.37527 338.37527 45597.746 45597.746 -288.1765 -288.1765 62000 -58128.362 -58128.362 -58475.583 -58475.583 335.81891 335.81891 45585.696 45585.696 754.3344 754.3344 Loop time of 160.783 on 1 procs for 1000 steps with 8000 atoms Performance: 0.537 ns/day, 44.662 hours/ns, 6.220 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.03 | 160.03 | 160.03 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21724 | 0.21724 | 0.21724 | 0.0 | 0.14 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.49345 | 0.49345 | 0.49345 | 0.0 | 0.31 Other | | 0.0464 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70569e+06 ave 3.70569e+06 max 3.70569e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705690 Ave neighs/atom = 463.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.923726171244, Press = -0.153526408607459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -58128.362 -58128.362 -58475.583 -58475.583 335.81891 335.81891 45585.696 45585.696 754.3344 754.3344 63000 -58126.113 -58126.113 -58470.876 -58470.876 333.44181 333.44181 45626.735 45626.735 -2970.0736 -2970.0736 Loop time of 159.408 on 1 procs for 1000 steps with 8000 atoms Performance: 0.542 ns/day, 44.280 hours/ns, 6.273 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.76 | 158.76 | 158.76 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16764 | 0.16764 | 0.16764 | 0.0 | 0.11 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.39116 | 0.39116 | 0.39116 | 0.0 | 0.25 Other | | 0.08708 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7062e+06 ave 3.7062e+06 max 3.7062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706202 Ave neighs/atom = 463.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.934087281677, Press = -1.5272125200838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -58126.113 -58126.113 -58470.876 -58470.876 333.44181 333.44181 45626.735 45626.735 -2970.0736 -2970.0736 64000 -58133.227 -58133.227 -58473.806 -58473.806 329.39585 329.39585 45553.313 45553.313 3675.1487 3675.1487 Loop time of 164.756 on 1 procs for 1000 steps with 8000 atoms Performance: 0.524 ns/day, 45.765 hours/ns, 6.070 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 164.05 | 164.05 | 164.05 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18713 | 0.18713 | 0.18713 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.45558 | 0.45558 | 0.45558 | 0.0 | 0.28 Other | | 0.06631 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70499e+06 ave 3.70499e+06 max 3.70499e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3704990 Ave neighs/atom = 463.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.91113943609, Press = -1.26897778727205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -58133.227 -58133.227 -58473.806 -58473.806 329.39585 329.39585 45553.313 45553.313 3675.1487 3675.1487 65000 -58128.706 -58128.706 -58474.089 -58474.089 334.04126 334.04126 45610.979 45610.979 -1775.9895 -1775.9895 Loop time of 162.558 on 1 procs for 1000 steps with 8000 atoms Performance: 0.532 ns/day, 45.155 hours/ns, 6.152 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 161.78 | 161.78 | 161.78 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18807 | 0.18807 | 0.18807 | 0.0 | 0.12 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.53345 | 0.53345 | 0.53345 | 0.0 | 0.33 Other | | 0.05892 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70668e+06 ave 3.70668e+06 max 3.70668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706678 Ave neighs/atom = 463.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.922529338437, Press = 0.430254858908052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -58128.706 -58128.706 -58474.089 -58474.089 334.04126 334.04126 45610.979 45610.979 -1775.9895 -1775.9895 66000 -58119.651 -58119.651 -58471.325 -58471.325 340.12682 340.12682 45601.187 45601.187 -388.36258 -388.36258 Loop time of 166.782 on 1 procs for 1000 steps with 8000 atoms Performance: 0.518 ns/day, 46.328 hours/ns, 5.996 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.03 | 166.03 | 166.03 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20722 | 0.20722 | 0.20722 | 0.0 | 0.12 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.46127 | 0.46127 | 0.46127 | 0.0 | 0.28 Other | | 0.08724 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70547e+06 ave 3.70547e+06 max 3.70547e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705474 Ave neighs/atom = 463.184 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948042549205, Press = -1.40726684965542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -58119.651 -58119.651 -58471.325 -58471.325 340.12682 340.12682 45601.187 45601.187 -388.36258 -388.36258 67000 -58125.613 -58125.613 -58470.955 -58470.955 334.00203 334.00203 45587.955 45587.955 698.13569 698.13569 Loop time of 152.937 on 1 procs for 1000 steps with 8000 atoms Performance: 0.565 ns/day, 42.483 hours/ns, 6.539 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.19 | 152.19 | 152.19 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14718 | 0.14718 | 0.14718 | 0.0 | 0.10 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.51751 | 0.51751 | 0.51751 | 0.0 | 0.34 Other | | 0.08662 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70558e+06 ave 3.70558e+06 max 3.70558e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705578 Ave neighs/atom = 463.197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958552064864, Press = -0.56656064876167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -58125.613 -58125.613 -58470.955 -58470.955 334.00203 334.00203 45587.955 45587.955 698.13569 698.13569 68000 -58122.272 -58122.272 -58469.166 -58469.166 335.5038 335.5038 45609.706 45609.706 -1273.318 -1273.318 Loop time of 187.061 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.961 hours/ns, 5.346 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.16 | 186.16 | 186.16 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22137 | 0.22137 | 0.22137 | 0.0 | 0.12 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.60238 | 0.60238 | 0.60238 | 0.0 | 0.32 Other | | 0.07444 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70565e+06 ave 3.70565e+06 max 3.70565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705648 Ave neighs/atom = 463.206 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.993366882438, Press = -0.952831305561405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -58122.272 -58122.272 -58469.166 -58469.166 335.5038 335.5038 45609.706 45609.706 -1273.318 -1273.318 69000 -58122.591 -58122.591 -58471.621 -58471.621 337.56892 337.56892 45583.931 45583.931 1131.1465 1131.1465 Loop time of 184.781 on 1 procs for 1000 steps with 8000 atoms Performance: 0.468 ns/day, 51.328 hours/ns, 5.412 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 183.9 | 183.9 | 183.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18367 | 0.18367 | 0.18367 | 0.0 | 0.10 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.60431 | 0.60431 | 0.60431 | 0.0 | 0.33 Other | | 0.09135 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70516e+06 ave 3.70516e+06 max 3.70516e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705162 Ave neighs/atom = 463.145 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.991739454893, Press = -1.25124212727388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -58122.591 -58122.591 -58471.621 -58471.621 337.56892 337.56892 45583.931 45583.931 1131.1465 1131.1465 70000 -58129.984 -58129.984 -58475.013 -58475.013 333.69897 333.69897 45592.903 45592.903 20.934941 20.934941 Loop time of 163.297 on 1 procs for 1000 steps with 8000 atoms Performance: 0.529 ns/day, 45.360 hours/ns, 6.124 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.54 | 162.54 | 162.54 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16361 | 0.16361 | 0.16361 | 0.0 | 0.10 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.4491 | 0.4491 | 0.4491 | 0.0 | 0.28 Other | | 0.1454 | | | 0.09 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70593e+06 ave 3.70593e+06 max 3.70593e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705932 Ave neighs/atom = 463.241 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.993489553328, Press = 0.241387774128441 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -58129.984 -58129.984 -58475.013 -58475.013 333.69897 333.69897 45592.903 45592.903 20.934941 20.934941 71000 -58127.839 -58127.839 -58471.445 -58471.445 332.3229 332.3229 45618.016 45618.016 -2167.7491 -2167.7491 Loop time of 149.779 on 1 procs for 1000 steps with 8000 atoms Performance: 0.577 ns/day, 41.605 hours/ns, 6.677 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.06 | 149.06 | 149.06 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1864 | 0.1864 | 0.1864 | 0.0 | 0.12 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.46388 | 0.46388 | 0.46388 | 0.0 | 0.31 Other | | 0.06671 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70582e+06 ave 3.70582e+06 max 3.70582e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705816 Ave neighs/atom = 463.227 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.015092713072, Press = -1.68832899183452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -58127.839 -58127.839 -58471.445 -58471.445 332.3229 332.3229 45618.016 45618.016 -2167.7491 -2167.7491 72000 -58118.929 -58118.929 -58467.509 -58467.509 337.134 337.134 45566.761 45566.761 2921.9986 2921.9986 Loop time of 164.492 on 1 procs for 1000 steps with 8000 atoms Performance: 0.525 ns/day, 45.692 hours/ns, 6.079 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.74 | 163.74 | 163.74 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19954 | 0.19954 | 0.19954 | 0.0 | 0.12 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 0.44681 | 0.44681 | 0.44681 | 0.0 | 0.27 Other | | 0.1054 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70532e+06 ave 3.70532e+06 max 3.70532e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705316 Ave neighs/atom = 463.164 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.029909390053, Press = -0.797552863274464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -58118.929 -58118.929 -58467.509 -58467.509 337.134 337.134 45566.761 45566.761 2921.9986 2921.9986 73000 -58127.516 -58127.516 -58467.093 -58467.093 328.42581 328.42581 45613.558 45613.558 -1795.1501 -1795.1501 Loop time of 196.481 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.578 hours/ns, 5.090 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 195.54 | 195.54 | 195.54 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15544 | 0.15544 | 0.15544 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70175 | 0.70175 | 0.70175 | 0.0 | 0.36 Other | | 0.08269 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70607e+06 ave 3.70607e+06 max 3.70607e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706070 Ave neighs/atom = 463.259 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 45595.4061125225 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0