# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.614999085664749*${_u_distance} variable latticeconst_converted equal 3.614999085664749*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61499908566475 Lattice spacing in x,y,z = 3.615 3.615 3.615 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.15 36.15 36.15) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.0103829 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style adp pair_coeff * * ./SM_667696763561_000-files/b'AlCu.adp' Cu Reading potential file ./SM_667696763561_000-files/b'AlCu.adp' with DATE: 2011-06-20 mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47241.5975287927 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.5975287927/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.5975287927/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.5975287927/(1*1*${_u_distance}) variable V0_metal equal 47241.5975287927/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.5975287927*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.5975287927 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 8.28721 ghost atom cutoff = 8.28721 binsize = 4.1436, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14029.144 -14029.144 -14160 -14160 253.15 253.15 47241.598 47241.598 2958.5828 2958.5828 1000 -13888.33 -13888.33 -14021.762 -14021.762 258.13308 258.13308 47728.754 47728.754 2721.7039 2721.7039 Loop time of 48.5022 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.473 hours/ns, 20.618 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.083 | 48.083 | 48.083 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083062 | 0.083062 | 0.083062 | 0.0 | 0.17 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.31555 | 0.31555 | 0.31555 | 0.0 | 0.65 Other | | 0.02078 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 400000 ave 400000 max 400000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400000 Ave neighs/atom = 100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13888.33 -13888.33 -14021.762 -14021.762 258.13308 258.13308 47728.754 47728.754 2721.7039 2721.7039 2000 -13899.543 -13899.543 -14028.154 -14028.154 248.80562 248.80562 47778.44 47778.44 385.74953 385.74953 Loop time of 52.8379 on 1 procs for 1000 steps with 4000 atoms Performance: 1.635 ns/day, 14.677 hours/ns, 18.926 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.328 | 52.328 | 52.328 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091903 | 0.091903 | 0.091903 | 0.0 | 0.17 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35662 | 0.35662 | 0.35662 | 0.0 | 0.67 Other | | 0.06109 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398516 ave 398516 max 398516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398516 Ave neighs/atom = 99.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13899.543 -13899.543 -14028.154 -14028.154 248.80562 248.80562 47778.44 47778.44 385.74953 385.74953 3000 -13892.853 -13892.853 -14020.833 -14020.833 247.5861 247.5861 47770.668 47770.668 1424.6189 1424.6189 Loop time of 43.9617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.212 hours/ns, 22.747 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.552 | 43.552 | 43.552 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051722 | 0.051722 | 0.051722 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.337 | 0.337 | 0.337 | 0.0 | 0.77 Other | | 0.02094 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398248 ave 398248 max 398248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398248 Ave neighs/atom = 99.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13892.853 -13892.853 -14020.833 -14020.833 247.5861 247.5861 47770.668 47770.668 1424.6189 1424.6189 4000 -13899.427 -13899.427 -14027.879 -14027.879 248.49967 248.49967 47773.772 47773.772 602.79125 602.79125 Loop time of 41.9526 on 1 procs for 1000 steps with 4000 atoms Performance: 2.059 ns/day, 11.654 hours/ns, 23.836 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.577 | 41.577 | 41.577 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097701 | 0.097701 | 0.097701 | 0.0 | 0.23 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.25664 | 0.25664 | 0.25664 | 0.0 | 0.61 Other | | 0.021 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398120 ave 398120 max 398120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398120 Ave neighs/atom = 99.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13899.427 -13899.427 -14027.879 -14027.879 248.49967 248.49967 47773.772 47773.772 602.79125 602.79125 5000 -13893.041 -13893.041 -14023.586 -14023.586 252.5465 252.5465 47787.268 47787.268 718.21622 718.21622 Loop time of 42.1848 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.718 hours/ns, 23.705 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.834 | 41.834 | 41.834 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07295 | 0.07295 | 0.07295 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25674 | 0.25674 | 0.25674 | 0.0 | 0.61 Other | | 0.02094 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398448 ave 398448 max 398448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398448 Ave neighs/atom = 99.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.882320148542, Press = -436.827472989519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13893.041 -13893.041 -14023.586 -14023.586 252.5465 252.5465 47787.268 47787.268 718.21622 718.21622 6000 -13897.844 -13897.844 -14029.21 -14029.21 254.13565 254.13565 47770.801 47770.801 612.16688 612.16688 Loop time of 38.3803 on 1 procs for 1000 steps with 4000 atoms Performance: 2.251 ns/day, 10.661 hours/ns, 26.055 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.044 | 38.044 | 38.044 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072236 | 0.072236 | 0.072236 | 0.0 | 0.19 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.20254 | 0.20254 | 0.20254 | 0.0 | 0.53 Other | | 0.06139 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398220 ave 398220 max 398220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398220 Ave neighs/atom = 99.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.010311710513, Press = -40.2746562210041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13897.844 -13897.844 -14029.21 -14029.21 254.13565 254.13565 47770.801 47770.801 612.16688 612.16688 7000 -13894.882 -13894.882 -14027.439 -14027.439 256.44024 256.44024 47757.869 47757.869 1267.3657 1267.3657 Loop time of 38.0291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.272 ns/day, 10.564 hours/ns, 26.296 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.712 | 37.712 | 37.712 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082072 | 0.082072 | 0.082072 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21376 | 0.21376 | 0.21376 | 0.0 | 0.56 Other | | 0.021 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398329 ave 398329 max 398329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398329 Ave neighs/atom = 99.5823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.35888706858, Press = -29.7143500025763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13894.882 -13894.882 -14027.439 -14027.439 256.44024 256.44024 47757.869 47757.869 1267.3657 1267.3657 8000 -13895.834 -13895.834 -14028.563 -14028.563 256.77304 256.77304 47747.71 47747.71 1427.0316 1427.0316 Loop time of 40.0124 on 1 procs for 1000 steps with 4000 atoms Performance: 2.159 ns/day, 11.115 hours/ns, 24.992 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.625 | 39.625 | 39.625 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062132 | 0.062132 | 0.062132 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28335 | 0.28335 | 0.28335 | 0.0 | 0.71 Other | | 0.04143 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398467 ave 398467 max 398467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398467 Ave neighs/atom = 99.6167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.975535246709, Press = -19.2799958636465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13895.834 -13895.834 -14028.563 -14028.563 256.77304 256.77304 47747.71 47747.71 1427.0316 1427.0316 9000 -13898.148 -13898.148 -14027.176 -14027.176 249.61192 249.61192 47779.728 47779.728 527.66387 527.66387 Loop time of 39.5323 on 1 procs for 1000 steps with 4000 atoms Performance: 2.186 ns/day, 10.981 hours/ns, 25.296 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.125 | 39.125 | 39.125 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2746 | 0.2746 | 0.2746 | 0.0 | 0.69 Other | | 0.02099 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398479 ave 398479 max 398479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398479 Ave neighs/atom = 99.6197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.728954196264, Press = -16.6385638793819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13898.148 -13898.148 -14027.176 -14027.176 249.61192 249.61192 47779.728 47779.728 527.66387 527.66387 10000 -13895.283 -13895.283 -14028.137 -14028.137 257.01543 257.01543 47783.025 47783.025 384.54682 384.54682 Loop time of 39.0911 on 1 procs for 1000 steps with 4000 atoms Performance: 2.210 ns/day, 10.859 hours/ns, 25.581 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.797 | 38.797 | 38.797 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051964 | 0.051964 | 0.051964 | 0.0 | 0.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.2009 | 0.2009 | 0.2009 | 0.0 | 0.51 Other | | 0.04082 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398274 ave 398274 max 398274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398274 Ave neighs/atom = 99.5685 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.516694465437, Press = -11.9635720517395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13895.283 -13895.283 -14028.137 -14028.137 257.01543 257.01543 47783.025 47783.025 384.54682 384.54682 11000 -13899.73 -13899.73 -14029.182 -14029.182 250.43312 250.43312 47777.304 47777.304 413.45534 413.45534 Loop time of 38.6133 on 1 procs for 1000 steps with 4000 atoms Performance: 2.238 ns/day, 10.726 hours/ns, 25.898 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.319 | 38.319 | 38.319 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052584 | 0.052584 | 0.052584 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2214 | 0.2214 | 0.2214 | 0.0 | 0.57 Other | | 0.02083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398327 ave 398327 max 398327 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398327 Ave neighs/atom = 99.5817 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.481708082196, Press = -4.97040230761167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13899.73 -13899.73 -14029.182 -14029.182 250.43312 250.43312 47777.304 47777.304 413.45534 413.45534 12000 -13895.022 -13895.022 -14026.668 -14026.668 254.67824 254.67824 47796.55 47796.55 123.75964 123.75964 Loop time of 36.5417 on 1 procs for 1000 steps with 4000 atoms Performance: 2.364 ns/day, 10.150 hours/ns, 27.366 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.307 | 36.307 | 36.307 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05225 | 0.05225 | 0.05225 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.44 Other | | 0.0208 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398417 ave 398417 max 398417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398417 Ave neighs/atom = 99.6042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.469578330747, Press = -4.73796791689652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13895.022 -13895.022 -14026.668 -14026.668 254.67824 254.67824 47796.55 47796.55 123.75964 123.75964 13000 -13897.866 -13897.866 -14026.991 -14026.991 249.80069 249.80069 47785.435 47785.435 324.71249 324.71249 Loop time of 35.4899 on 1 procs for 1000 steps with 4000 atoms Performance: 2.434 ns/day, 9.858 hours/ns, 28.177 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.177 | 35.177 | 35.177 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052424 | 0.052424 | 0.052424 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23909 | 0.23909 | 0.23909 | 0.0 | 0.67 Other | | 0.02101 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398265 ave 398265 max 398265 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398265 Ave neighs/atom = 99.5662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.47103581943, Press = -2.27637716667947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13897.866 -13897.866 -14026.991 -14026.991 249.80069 249.80069 47785.435 47785.435 324.71249 324.71249 14000 -13891.281 -13891.281 -14024.183 -14024.183 257.10742 257.10742 47797.515 47797.515 382.57394 382.57394 Loop time of 34.7273 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.646 hours/ns, 28.796 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.431 | 34.431 | 34.431 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052732 | 0.052732 | 0.052732 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.22269 | 0.22269 | 0.22269 | 0.0 | 0.64 Other | | 0.02131 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398330 ave 398330 max 398330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398330 Ave neighs/atom = 99.5825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.638970291622, Press = -0.1719713068988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13891.281 -13891.281 -14024.183 -14024.183 257.10742 257.10742 47797.515 47797.515 382.57394 382.57394 15000 -13896.879 -13896.879 -14025.888 -14025.888 249.57632 249.57632 47768.27 47768.27 992.46008 992.46008 Loop time of 48.1423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.795 ns/day, 13.373 hours/ns, 20.772 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.742 | 47.742 | 47.742 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1328 | 0.1328 | 0.1328 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24627 | 0.24627 | 0.24627 | 0.0 | 0.51 Other | | 0.0217 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398099 ave 398099 max 398099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398099 Ave neighs/atom = 99.5247 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.829035360852, Press = -0.972008317796458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13896.879 -13896.879 -14025.888 -14025.888 249.57632 249.57632 47768.27 47768.27 992.46008 992.46008 16000 -13896.879 -13896.879 -14028.753 -14028.753 255.12025 255.12025 47746.497 47746.497 1379.8261 1379.8261 Loop time of 45.2278 on 1 procs for 1000 steps with 4000 atoms Performance: 1.910 ns/day, 12.563 hours/ns, 22.110 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.89 | 44.89 | 44.89 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055174 | 0.055174 | 0.055174 | 0.0 | 0.12 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22654 | 0.22654 | 0.22654 | 0.0 | 0.50 Other | | 0.05584 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398440 ave 398440 max 398440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398440 Ave neighs/atom = 99.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.824097142562, Press = 0.12574519788393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13896.879 -13896.879 -14028.753 -14028.753 255.12025 255.12025 47746.497 47746.497 1379.8261 1379.8261 17000 -13895.062 -13895.062 -14026.39 -14026.39 254.0622 254.0622 47733.567 47733.567 2023.8219 2023.8219 Loop time of 47.3414 on 1 procs for 1000 steps with 4000 atoms Performance: 1.825 ns/day, 13.150 hours/ns, 21.123 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.038 | 47.038 | 47.038 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095015 | 0.095015 | 0.095015 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18691 | 0.18691 | 0.18691 | 0.0 | 0.39 Other | | 0.02189 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398359 ave 398359 max 398359 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398359 Ave neighs/atom = 99.5897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.773620920363, Press = -0.10741318027558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13895.062 -13895.062 -14026.39 -14026.39 254.0622 254.0622 47733.567 47733.567 2023.8219 2023.8219 18000 -13897.63 -13897.63 -14027.985 -14027.985 252.182 252.182 47765.039 47765.039 861.32683 861.32683 Loop time of 49.8028 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.834 hours/ns, 20.079 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.375 | 49.375 | 49.375 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095093 | 0.095093 | 0.095093 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31033 | 0.31033 | 0.31033 | 0.0 | 0.62 Other | | 0.02245 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398363 ave 398363 max 398363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398363 Ave neighs/atom = 99.5907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.773402237371, Press = -1.35062647549903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13897.63 -13897.63 -14027.985 -14027.985 252.182 252.182 47765.039 47765.039 861.32683 861.32683 19000 -13897.311 -13897.311 -14026.316 -14026.316 249.56908 249.56908 47783.959 47783.959 469.04288 469.04288 Loop time of 50.8472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.699 ns/day, 14.124 hours/ns, 19.667 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.482 | 50.482 | 50.482 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075347 | 0.075347 | 0.075347 | 0.0 | 0.15 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24822 | 0.24822 | 0.24822 | 0.0 | 0.49 Other | | 0.04198 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398371 ave 398371 max 398371 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398371 Ave neighs/atom = 99.5927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.756672546215, Press = -1.05726785809071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13897.311 -13897.311 -14026.316 -14026.316 249.56908 249.56908 47783.959 47783.959 469.04288 469.04288 20000 -13892.615 -13892.615 -14027.525 -14027.525 260.99282 260.99282 47822.115 47822.115 -660.90046 -660.90046 Loop time of 48.5057 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.474 hours/ns, 20.616 timesteps/s 60.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.022 | 48.022 | 48.022 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11476 | 0.11476 | 0.11476 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32711 | 0.32711 | 0.32711 | 0.0 | 0.67 Other | | 0.0419 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398222 ave 398222 max 398222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398222 Ave neighs/atom = 99.5555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.720479034975, Press = -1.5922221182131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13892.615 -13892.615 -14027.525 -14027.525 260.99282 260.99282 47822.115 47822.115 -660.90046 -660.90046 21000 -13898.429 -13898.429 -14028.243 -14028.243 251.13478 251.13478 47808.652 47808.652 -444.63927 -444.63927 Loop time of 42.4379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.036 ns/day, 11.788 hours/ns, 23.564 timesteps/s 69.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.067 | 42.067 | 42.067 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076016 | 0.076016 | 0.076016 | 0.0 | 0.18 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25328 | 0.25328 | 0.25328 | 0.0 | 0.60 Other | | 0.04189 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398185 ave 398185 max 398185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398185 Ave neighs/atom = 99.5463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.716262542939, Press = -0.273953609541279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13898.429 -13898.429 -14028.243 -14028.243 251.13478 251.13478 47808.652 47808.652 -444.63927 -444.63927 22000 -13890.818 -13890.818 -14025.31 -14025.31 260.18576 260.18576 47859.825 47859.825 -1529.311 -1529.311 Loop time of 45.8433 on 1 procs for 1000 steps with 4000 atoms Performance: 1.885 ns/day, 12.734 hours/ns, 21.813 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.464 | 45.464 | 45.464 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13153 | 0.13153 | 0.13153 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.22566 | 0.22566 | 0.22566 | 0.0 | 0.49 Other | | 0.02172 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398247 ave 398247 max 398247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398247 Ave neighs/atom = 99.5618 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.786680439636, Press = 1.32601836565235 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13890.818 -13890.818 -14025.31 -14025.31 260.18576 260.18576 47859.825 47859.825 -1529.311 -1529.311 23000 -13896.138 -13896.138 -14026.146 -14026.146 251.50985 251.50985 47826.39 47826.39 -694.09998 -694.09998 Loop time of 44.6578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.935 ns/day, 12.405 hours/ns, 22.393 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.255 | 44.255 | 44.255 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15499 | 0.15499 | 0.15499 | 0.0 | 0.35 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.20616 | 0.20616 | 0.20616 | 0.0 | 0.46 Other | | 0.04188 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398017 ave 398017 max 398017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398017 Ave neighs/atom = 99.5042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.820523369602, Press = 0.780012327827486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13896.138 -13896.138 -14026.146 -14026.146 251.50985 251.50985 47826.39 47826.39 -694.09998 -694.09998 24000 -13894.023 -13894.023 -14025.785 -14025.785 254.90341 254.90341 47822.899 47822.899 -578.57527 -578.57527 Loop time of 46.7348 on 1 procs for 1000 steps with 4000 atoms Performance: 1.849 ns/day, 12.982 hours/ns, 21.397 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.409 | 46.409 | 46.409 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094525 | 0.094525 | 0.094525 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2091 | 0.2091 | 0.2091 | 0.0 | 0.45 Other | | 0.02203 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398264 ave 398264 max 398264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398264 Ave neighs/atom = 99.566 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.765819143295, Press = -0.440663888028265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13894.023 -13894.023 -14025.785 -14025.785 254.90341 254.90341 47822.899 47822.899 -578.57527 -578.57527 25000 -13896.569 -13896.569 -14028.366 -14028.366 254.96886 254.96886 47808.498 47808.498 -409.45261 -409.45261 Loop time of 48.5018 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.473 hours/ns, 20.618 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.05 | 48.05 | 48.05 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12496 | 0.12496 | 0.12496 | 0.0 | 0.26 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28542 | 0.28542 | 0.28542 | 0.0 | 0.59 Other | | 0.0416 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398067 ave 398067 max 398067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398067 Ave neighs/atom = 99.5168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.731665369187, Press = -0.862532407890483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13896.569 -13896.569 -14028.366 -14028.366 254.96886 254.96886 47808.498 47808.498 -409.45261 -409.45261 26000 -13902.118 -13902.118 -14029.951 -14029.951 247.30148 247.30148 47795.866 47795.866 -269.40904 -269.40904 Loop time of 50.2089 on 1 procs for 1000 steps with 4000 atoms Performance: 1.721 ns/day, 13.947 hours/ns, 19.917 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.808 | 49.808 | 49.808 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13408 | 0.13408 | 0.13408 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2251 | 0.2251 | 0.2251 | 0.0 | 0.45 Other | | 0.04194 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398329 ave 398329 max 398329 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398329 Ave neighs/atom = 99.5823 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.750427600814, Press = -1.04338784262959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13902.118 -13902.118 -14029.951 -14029.951 247.30148 247.30148 47795.866 47795.866 -269.40904 -269.40904 27000 -13897.382 -13897.382 -14027.644 -14027.644 252.00038 252.00038 47790.937 47790.937 177.63792 177.63792 Loop time of 50.9733 on 1 procs for 1000 steps with 4000 atoms Performance: 1.695 ns/day, 14.159 hours/ns, 19.618 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.604 | 50.604 | 50.604 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053439 | 0.053439 | 0.053439 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25462 | 0.25462 | 0.25462 | 0.0 | 0.50 Other | | 0.06145 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398399 ave 398399 max 398399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398399 Ave neighs/atom = 99.5998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.737235859244, Press = -0.0190264594013551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13897.382 -13897.382 -14027.644 -14027.644 252.00038 252.00038 47790.937 47790.937 177.63792 177.63792 28000 -13899.655 -13899.655 -14027.356 -14027.356 247.04658 247.04658 47778.257 47778.257 517.54839 517.54839 Loop time of 53.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 1.608 ns/day, 14.924 hours/ns, 18.613 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.315 | 53.315 | 53.315 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11428 | 0.11428 | 0.11428 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27385 | 0.27385 | 0.27385 | 0.0 | 0.51 Other | | 0.0214 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398294 ave 398294 max 398294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398294 Ave neighs/atom = 99.5735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.776056416551, Press = 1.30724106038095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13899.655 -13899.655 -14027.356 -14027.356 247.04658 247.04658 47778.257 47778.257 517.54839 517.54839 29000 -13893.603 -13893.603 -14026.77 -14026.77 257.62196 257.62196 47766.161 47766.161 1024.2188 1024.2188 Loop time of 51.4969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.305 hours/ns, 19.419 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.126 | 51.126 | 51.126 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12392 | 0.12392 | 0.12392 | 0.0 | 0.24 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.22513 | 0.22513 | 0.22513 | 0.0 | 0.44 Other | | 0.02161 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398179 ave 398179 max 398179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398179 Ave neighs/atom = 99.5447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.790742290276, Press = 0.756904009391869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13893.603 -13893.603 -14026.77 -14026.77 257.62196 257.62196 47766.161 47766.161 1024.2188 1024.2188 30000 -13896.981 -13896.981 -14026.372 -14026.372 250.31452 250.31452 47771.77 47771.77 869.2571 869.2571 Loop time of 51.2046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.687 ns/day, 14.224 hours/ns, 19.529 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.753 | 50.753 | 50.753 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073922 | 0.073922 | 0.073922 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33571 | 0.33571 | 0.33571 | 0.0 | 0.66 Other | | 0.04182 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398422 ave 398422 max 398422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398422 Ave neighs/atom = 99.6055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.804558221783, Press = -0.297852890795824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13896.981 -13896.981 -14026.372 -14026.372 250.31452 250.31452 47771.77 47771.77 869.2571 869.2571 31000 -13895.759 -13895.759 -14027.317 -14027.317 254.50855 254.50855 47779.426 47779.426 610.73869 610.73869 Loop time of 54.1235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.596 ns/day, 15.034 hours/ns, 18.476 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.653 | 53.653 | 53.653 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 0.25 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31465 | 0.31465 | 0.31465 | 0.0 | 0.58 Other | | 0.02171 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398351 ave 398351 max 398351 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398351 Ave neighs/atom = 99.5877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.815630464061, Press = -0.807698096053348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13895.759 -13895.759 -14027.317 -14027.317 254.50855 254.50855 47779.426 47779.426 610.73869 610.73869 32000 -13896.272 -13896.272 -14028.052 -14028.052 254.93707 254.93707 47773.288 47773.288 618.17365 618.17365 Loop time of 49.9844 on 1 procs for 1000 steps with 4000 atoms Performance: 1.729 ns/day, 13.885 hours/ns, 20.006 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.541 | 49.541 | 49.541 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098181 | 0.098181 | 0.098181 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30367 | 0.30367 | 0.30367 | 0.0 | 0.61 Other | | 0.04175 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398424 ave 398424 max 398424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398424 Ave neighs/atom = 99.606 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.840615156186, Press = -0.392444886955277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13896.272 -13896.272 -14028.052 -14028.052 254.93707 254.93707 47773.288 47773.288 618.17365 618.17365 33000 -13898.388 -13898.388 -14027.196 -14027.196 249.18824 249.18824 47761.889 47761.889 1008.3188 1008.3188 Loop time of 52.6778 on 1 procs for 1000 steps with 4000 atoms Performance: 1.640 ns/day, 14.633 hours/ns, 18.983 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.281 | 52.281 | 52.281 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073318 | 0.073318 | 0.073318 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2816 | 0.2816 | 0.2816 | 0.0 | 0.53 Other | | 0.04148 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398153 ave 398153 max 398153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398153 Ave neighs/atom = 99.5383 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.792258869434, Press = -0.118633360702321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13898.388 -13898.388 -14027.196 -14027.196 249.18824 249.18824 47761.889 47761.889 1008.3188 1008.3188 34000 -13899.457 -13899.457 -14028.077 -14028.077 248.82364 248.82364 47765.937 47765.937 781.45743 781.45743 Loop time of 46.9481 on 1 procs for 1000 steps with 4000 atoms Performance: 1.840 ns/day, 13.041 hours/ns, 21.300 timesteps/s 60.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.538 | 46.538 | 46.538 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10678 | 0.10678 | 0.10678 | 0.0 | 0.23 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26166 | 0.26166 | 0.26166 | 0.0 | 0.56 Other | | 0.04182 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398243 ave 398243 max 398243 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398243 Ave neighs/atom = 99.5607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.800518615584, Press = 0.126490839110072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13899.457 -13899.457 -14028.077 -14028.077 248.82364 248.82364 47765.937 47765.937 781.45743 781.45743 35000 -13894.691 -13894.691 -14026.516 -14026.516 255.0237 255.0237 47777.438 47777.438 710.64814 710.64814 Loop time of 50.4488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.713 ns/day, 14.014 hours/ns, 19.822 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.948 | 49.948 | 49.948 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34516 | 0.34516 | 0.34516 | 0.0 | 0.68 Other | | 0.04175 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398414 ave 398414 max 398414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398414 Ave neighs/atom = 99.6035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.819722473975, Press = 0.116056321163745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13894.691 -13894.691 -14026.516 -14026.516 255.0237 255.0237 47777.438 47777.438 710.64814 710.64814 36000 -13896.956 -13896.956 -14026.4 -14026.4 250.41821 250.41821 47786.431 47786.431 380.87098 380.87098 Loop time of 44.2878 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.580 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.909 | 43.909 | 43.909 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093382 | 0.093382 | 0.093382 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24431 | 0.24431 | 0.24431 | 0.0 | 0.55 Other | | 0.04141 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398278 ave 398278 max 398278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398278 Ave neighs/atom = 99.5695 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.869161865418, Press = -0.159570127349584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13896.956 -13896.956 -14026.4 -14026.4 250.41821 250.41821 47786.431 47786.431 380.87098 380.87098 37000 -13898.484 -13898.484 -14027.318 -14027.318 249.23901 249.23901 47762.029 47762.029 933.61564 933.61564 Loop time of 42.1988 on 1 procs for 1000 steps with 4000 atoms Performance: 2.047 ns/day, 11.722 hours/ns, 23.697 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.819 | 41.819 | 41.819 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094227 | 0.094227 | 0.094227 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.63 Other | | 0.02117 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398189 ave 398189 max 398189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398189 Ave neighs/atom = 99.5473 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.87310610849, Press = -0.220715974109256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13898.484 -13898.484 -14027.318 -14027.318 249.23901 249.23901 47762.029 47762.029 933.61564 933.61564 38000 -13896.163 -13896.163 -14026.532 -14026.532 252.208 252.208 47782.929 47782.929 540.1308 540.1308 Loop time of 42.8363 on 1 procs for 1000 steps with 4000 atoms Performance: 2.017 ns/day, 11.899 hours/ns, 23.345 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.37 | 42.37 | 42.37 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072556 | 0.072556 | 0.072556 | 0.0 | 0.17 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35299 | 0.35299 | 0.35299 | 0.0 | 0.82 Other | | 0.04113 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398250 ave 398250 max 398250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398250 Ave neighs/atom = 99.5625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.844733670885, Press = -0.43135064988674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13896.163 -13896.163 -14026.532 -14026.532 252.208 252.208 47782.929 47782.929 540.1308 540.1308 39000 -13897.209 -13897.209 -14028.349 -14028.349 253.69905 253.69905 47785.136 47785.136 269.47488 269.47488 Loop time of 36.0347 on 1 procs for 1000 steps with 4000 atoms Performance: 2.398 ns/day, 10.010 hours/ns, 27.751 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.759 | 35.759 | 35.759 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071411 | 0.071411 | 0.071411 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18351 | 0.18351 | 0.18351 | 0.0 | 0.51 Other | | 0.02093 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398320 ave 398320 max 398320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398320 Ave neighs/atom = 99.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.837735678967, Press = -0.420042844736535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13897.209 -13897.209 -14028.349 -14028.349 253.69905 253.69905 47785.136 47785.136 269.47488 269.47488 40000 -13896.135 -13896.135 -14026.913 -14026.913 253.00013 253.00013 47769.342 47769.342 887.4054 887.4054 Loop time of 34.1966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.527 ns/day, 9.499 hours/ns, 29.243 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.923 | 33.923 | 33.923 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071567 | 0.071567 | 0.071567 | 0.0 | 0.21 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18103 | 0.18103 | 0.18103 | 0.0 | 0.53 Other | | 0.02102 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398311 ave 398311 max 398311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398311 Ave neighs/atom = 99.5777 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.807952149198, Press = 0.0196761375746605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13896.135 -13896.135 -14026.913 -14026.913 253.00013 253.00013 47769.342 47769.342 887.4054 887.4054 41000 -13898.773 -13898.773 -14027.974 -14027.974 249.94849 249.94849 47763.547 47763.547 924.24138 924.24138 Loop time of 38.0799 on 1 procs for 1000 steps with 4000 atoms Performance: 2.269 ns/day, 10.578 hours/ns, 26.261 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.725 | 37.725 | 37.725 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051463 | 0.051463 | 0.051463 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26242 | 0.26242 | 0.26242 | 0.0 | 0.69 Other | | 0.04111 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398233 ave 398233 max 398233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398233 Ave neighs/atom = 99.5583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.802519121047, Press = 0.7085524795607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13898.773 -13898.773 -14027.974 -14027.974 249.94849 249.94849 47763.547 47763.547 924.24138 924.24138 42000 -13896.961 -13896.961 -14026.357 -14026.357 250.32656 250.32656 47769.472 47769.472 940.34267 940.34267 Loop time of 39.5428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.185 ns/day, 10.984 hours/ns, 25.289 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.267 | 39.267 | 39.267 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051507 | 0.051507 | 0.051507 | 0.0 | 0.13 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.2028 | 0.2028 | 0.2028 | 0.0 | 0.51 Other | | 0.02103 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398303 ave 398303 max 398303 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398303 Ave neighs/atom = 99.5757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.831864669531, Press = 0.232636696137594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13896.961 -13896.961 -14026.357 -14026.357 250.32656 250.32656 47769.472 47769.472 940.34267 940.34267 43000 -13896.542 -13896.542 -14028.094 -14028.094 254.49647 254.49647 47791.923 47791.923 94.746961 94.746961 Loop time of 35.2927 on 1 procs for 1000 steps with 4000 atoms Performance: 2.448 ns/day, 9.804 hours/ns, 28.334 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.978 | 34.978 | 34.978 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071819 | 0.071819 | 0.071819 | 0.0 | 0.20 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22165 | 0.22165 | 0.22165 | 0.0 | 0.63 Other | | 0.02108 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398285 ave 398285 max 398285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398285 Ave neighs/atom = 99.5713 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.793572075187, Press = -0.340383084502155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13896.542 -13896.542 -14028.094 -14028.094 254.49647 254.49647 47791.923 47791.923 94.746961 94.746961 44000 -13896.909 -13896.909 -14028.136 -14028.136 253.86785 253.86785 47797.157 47797.157 -37.54793 -37.54793 Loop time of 43.9804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.965 ns/day, 12.217 hours/ns, 22.737 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.566 | 43.566 | 43.566 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05118 | 0.05118 | 0.05118 | 0.0 | 0.12 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34179 | 0.34179 | 0.34179 | 0.0 | 0.78 Other | | 0.02104 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398333 ave 398333 max 398333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398333 Ave neighs/atom = 99.5833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.818856863741, Press = -0.719382854082771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13896.909 -13896.909 -14028.136 -14028.136 253.86785 253.86785 47797.157 47797.157 -37.54793 -37.54793 45000 -13893.627 -13893.627 -14027.639 -14027.639 259.25483 259.25483 47791.061 47791.061 199.8331 199.8331 Loop time of 40.5921 on 1 procs for 1000 steps with 4000 atoms Performance: 2.128 ns/day, 11.276 hours/ns, 24.635 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.215 | 40.215 | 40.215 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092228 | 0.092228 | 0.092228 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24321 | 0.24321 | 0.24321 | 0.0 | 0.60 Other | | 0.04135 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398218 ave 398218 max 398218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398218 Ave neighs/atom = 99.5545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.823953767851, Press = -0.882806239875185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13893.627 -13893.627 -14027.639 -14027.639 259.25483 259.25483 47791.061 47791.061 199.8331 199.8331 46000 -13900.687 -13900.687 -14030.186 -14030.186 250.52472 250.52472 47791.294 47791.294 -70.690506 -70.690506 Loop time of 40.8917 on 1 procs for 1000 steps with 4000 atoms Performance: 2.113 ns/day, 11.359 hours/ns, 24.455 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.573 | 40.573 | 40.573 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071716 | 0.071716 | 0.071716 | 0.0 | 0.18 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22609 | 0.22609 | 0.22609 | 0.0 | 0.55 Other | | 0.02105 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398206 ave 398206 max 398206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398206 Ave neighs/atom = 99.5515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.823940646783, Press = -0.958908097155257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13900.687 -13900.687 -14030.186 -14030.186 250.52472 250.52472 47791.294 47791.294 -70.690506 -70.690506 47000 -13894.174 -13894.174 -14025.493 -14025.493 254.04563 254.04563 47807.293 47807.293 -93.672225 -93.672225 Loop time of 38.3008 on 1 procs for 1000 steps with 4000 atoms Performance: 2.256 ns/day, 10.639 hours/ns, 26.109 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.027 | 38.027 | 38.027 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071668 | 0.071668 | 0.071668 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18101 | 0.18101 | 0.18101 | 0.0 | 0.47 Other | | 0.02102 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398460 ave 398460 max 398460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398460 Ave neighs/atom = 99.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.805860366356, Press = -0.966442978513485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13894.174 -13894.174 -14025.493 -14025.493 254.04563 254.04563 47807.293 47807.293 -93.672225 -93.672225 48000 -13899.498 -13899.498 -14029.4 -14029.4 251.30361 251.30361 47805.004 47805.004 -487.23988 -487.23988 Loop time of 37.8867 on 1 procs for 1000 steps with 4000 atoms Performance: 2.280 ns/day, 10.524 hours/ns, 26.394 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.572 | 37.572 | 37.572 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.29 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18196 | 0.18196 | 0.18196 | 0.0 | 0.48 Other | | 0.02109 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398057 ave 398057 max 398057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398057 Ave neighs/atom = 99.5143 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.781322632638, Press = -1.51596439644703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13899.498 -13899.498 -14029.4 -14029.4 251.30361 251.30361 47805.004 47805.004 -487.23988 -487.23988 49000 -13895.865 -13895.865 -14026.8 -14026.8 253.30305 253.30305 47806.415 47806.415 -245.21094 -245.21094 Loop time of 38.8355 on 1 procs for 1000 steps with 4000 atoms Performance: 2.225 ns/day, 10.788 hours/ns, 25.750 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.502 | 38.502 | 38.502 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051117 | 0.051117 | 0.051117 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24107 | 0.24107 | 0.24107 | 0.0 | 0.62 Other | | 0.04095 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398200 ave 398200 max 398200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398200 Ave neighs/atom = 99.55 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.774369738782, Press = -1.91574157315659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13895.865 -13895.865 -14026.8 -14026.8 253.30305 253.30305 47806.415 47806.415 -245.21094 -245.21094 50000 -13896.178 -13896.178 -14028.483 -14028.483 255.95332 255.95332 47803.952 47803.952 -313.65887 -313.65887 Loop time of 38.0378 on 1 procs for 1000 steps with 4000 atoms Performance: 2.271 ns/day, 10.566 hours/ns, 26.290 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.726 | 37.726 | 37.726 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068938 | 0.068938 | 0.068938 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20139 | 0.20139 | 0.20139 | 0.0 | 0.53 Other | | 0.04115 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398093 ave 398093 max 398093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398093 Ave neighs/atom = 99.5233 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.818486668317, Press = -1.57861577409871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13896.178 -13896.178 -14028.483 -14028.483 255.95332 255.95332 47803.952 47803.952 -313.65887 -313.65887 51000 -13892.358 -13892.358 -14023.883 -14023.883 254.44456 254.44456 47805.169 47805.169 126.82181 126.82181 Loop time of 37.8081 on 1 procs for 1000 steps with 4000 atoms Performance: 2.285 ns/day, 10.502 hours/ns, 26.449 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.491 | 37.491 | 37.491 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051521 | 0.051521 | 0.051521 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24447 | 0.24447 | 0.24447 | 0.0 | 0.65 Other | | 0.02111 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398050 ave 398050 max 398050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398050 Ave neighs/atom = 99.5125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.827594237675, Press = -1.00542831699423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13892.358 -13892.358 -14023.883 -14023.883 254.44456 254.44456 47805.169 47805.169 126.82181 126.82181 52000 -13898.19 -13898.19 -14026.962 -14026.962 249.11767 249.11767 47776.635 47776.635 646.58304 646.58304 Loop time of 38.8051 on 1 procs for 1000 steps with 4000 atoms Performance: 2.227 ns/day, 10.779 hours/ns, 25.770 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.412 | 38.412 | 38.412 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11106 | 0.11106 | 0.11106 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26103 | 0.26103 | 0.26103 | 0.0 | 0.67 Other | | 0.02102 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397968 ave 397968 max 397968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397968 Ave neighs/atom = 99.492 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.846109575522, Press = -0.85855884010311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13898.19 -13898.19 -14026.962 -14026.962 249.11767 249.11767 47776.635 47776.635 646.58304 646.58304 53000 -13894.677 -13894.677 -14028.019 -14028.019 257.95839 257.95839 47774.757 47774.757 650.532 650.532 Loop time of 53.3658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.619 ns/day, 14.824 hours/ns, 18.739 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.782 | 52.782 | 52.782 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44075 | 0.44075 | 0.44075 | 0.0 | 0.83 Other | | 0.03132 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398254 ave 398254 max 398254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398254 Ave neighs/atom = 99.5635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881237192768, Press = -0.758217268349071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13894.677 -13894.677 -14028.019 -14028.019 257.95839 257.95839 47774.757 47774.757 650.532 650.532 54000 -13898.125 -13898.125 -14029.891 -14029.891 254.91033 254.91033 47747.45 47747.45 1268.4581 1268.4581 Loop time of 55.5326 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.426 hours/ns, 18.007 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.036 | 55.036 | 55.036 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072418 | 0.072418 | 0.072418 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34266 | 0.34266 | 0.34266 | 0.0 | 0.62 Other | | 0.0817 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398312 ave 398312 max 398312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398312 Ave neighs/atom = 99.578 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.881650953175, Press = -0.939672378373379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13898.125 -13898.125 -14029.891 -14029.891 254.91033 254.91033 47747.45 47747.45 1268.4581 1268.4581 55000 -13891.053 -13891.053 -14023.95 -14023.95 257.09784 257.09784 47750.395 47750.395 1756.9176 1756.9176 Loop time of 55.6685 on 1 procs for 1000 steps with 4000 atoms Performance: 1.552 ns/day, 15.463 hours/ns, 17.963 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.083 | 55.083 | 55.083 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092236 | 0.092236 | 0.092236 | 0.0 | 0.17 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37154 | 0.37154 | 0.37154 | 0.0 | 0.67 Other | | 0.1214 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398443 ave 398443 max 398443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398443 Ave neighs/atom = 99.6107 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.920592944677, Press = -1.15874845749043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13891.053 -13891.053 -14023.95 -14023.95 257.09784 257.09784 47750.395 47750.395 1756.9176 1756.9176 56000 -13896.751 -13896.751 -14026.063 -14026.063 250.1635 250.1635 47745.952 47745.952 1683.1402 1683.1402 Loop time of 57.0629 on 1 procs for 1000 steps with 4000 atoms Performance: 1.514 ns/day, 15.851 hours/ns, 17.525 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.637 | 56.637 | 56.637 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12319 | 0.12319 | 0.12319 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24134 | 0.24134 | 0.24134 | 0.0 | 0.42 Other | | 0.06107 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398325 ave 398325 max 398325 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398325 Ave neighs/atom = 99.5812 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.931648250517, Press = -1.04485357969261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13896.751 -13896.751 -14026.063 -14026.063 250.1635 250.1635 47745.952 47745.952 1683.1402 1683.1402 57000 -13898.046 -13898.046 -14030.003 -14030.003 255.27927 255.27927 47778.711 47778.711 356.96422 356.96422 Loop time of 62.8546 on 1 procs for 1000 steps with 4000 atoms Performance: 1.375 ns/day, 17.460 hours/ns, 15.910 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.48 | 62.48 | 62.48 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071979 | 0.071979 | 0.071979 | 0.0 | 0.11 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26188 | 0.26188 | 0.26188 | 0.0 | 0.42 Other | | 0.04119 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398422 ave 398422 max 398422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398422 Ave neighs/atom = 99.6055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.953362718367, Press = -1.14260664540198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13898.046 -13898.046 -14030.003 -14030.003 255.27927 255.27927 47778.711 47778.711 356.96422 356.96422 58000 -13894.773 -13894.773 -14027.001 -14027.001 255.80387 255.80387 47807.822 47807.822 -249.8789 -249.8789 Loop time of 63.617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.671 hours/ns, 15.719 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.101 | 63.101 | 63.101 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05281 | 0.05281 | 0.05281 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.40175 | 0.40175 | 0.40175 | 0.0 | 0.63 Other | | 0.0612 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398245 ave 398245 max 398245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398245 Ave neighs/atom = 99.5613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.933579416919, Press = -0.752872935232756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13894.773 -13894.773 -14027.001 -14027.001 255.80387 255.80387 47807.822 47807.822 -249.8789 -249.8789 59000 -13899.442 -13899.442 -14029.424 -14029.424 251.45795 251.45795 47796.493 47796.493 -163.47829 -163.47829 Loop time of 62.1795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.390 ns/day, 17.272 hours/ns, 16.082 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.743 | 61.743 | 61.743 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11335 | 0.11335 | 0.11335 | 0.0 | 0.18 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.282 | 0.282 | 0.282 | 0.0 | 0.45 Other | | 0.04134 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398178 ave 398178 max 398178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398178 Ave neighs/atom = 99.5445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.917199478749, Press = -0.736025524025849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13899.442 -13899.442 -14029.424 -14029.424 251.45795 251.45795 47796.493 47796.493 -163.47829 -163.47829 60000 -13894.766 -13894.766 -14024.951 -14024.951 251.85117 251.85117 47826.865 47826.865 -580.40772 -580.40772 Loop time of 60.6735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.854 hours/ns, 16.482 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.126 | 60.126 | 60.126 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14486 | 0.14486 | 0.14486 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38175 | 0.38175 | 0.38175 | 0.0 | 0.63 Other | | 0.02125 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398283 ave 398283 max 398283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398283 Ave neighs/atom = 99.5708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.911819547628, Press = -0.601493918131705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13894.766 -13894.766 -14024.951 -14024.951 251.85117 251.85117 47826.865 47826.865 -580.40772 -580.40772 61000 -13898.027 -13898.027 -14027.687 -14027.687 250.83667 250.83667 47861.594 47861.594 -1941.4163 -1941.4163 Loop time of 60.0334 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.676 hours/ns, 16.657 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.45 | 59.45 | 59.45 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12135 | 0.12135 | 0.12135 | 0.0 | 0.20 Output | 7.8201e-05 | 7.8201e-05 | 7.8201e-05 | 0.0 | 0.00 Modify | 0.35043 | 0.35043 | 0.35043 | 0.0 | 0.58 Other | | 0.1117 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398014 ave 398014 max 398014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398014 Ave neighs/atom = 99.5035 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92923802289, Press = -0.621565090102149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13898.027 -13898.027 -14027.687 -14027.687 250.83667 250.83667 47861.594 47861.594 -1941.4163 -1941.4163 62000 -13893.911 -13893.911 -14026.489 -14026.489 256.48052 256.48052 47873.011 47873.011 -2070.4947 -2070.4947 Loop time of 61.2907 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.025 hours/ns, 16.316 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.667 | 60.667 | 60.667 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17063 | 0.17063 | 0.17063 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37281 | 0.37281 | 0.37281 | 0.0 | 0.61 Other | | 0.08067 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397948 ave 397948 max 397948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397948 Ave neighs/atom = 99.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92891773737, Press = -0.666979006789851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13893.911 -13893.911 -14026.489 -14026.489 256.48052 256.48052 47873.011 47873.011 -2070.4947 -2070.4947 63000 -13898.741 -13898.741 -14025.564 -14025.564 245.34732 245.34732 47828.96 47828.96 -775.21252 -775.21252 Loop time of 62.5132 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.365 hours/ns, 15.997 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.981 | 61.981 | 61.981 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17261 | 0.17261 | 0.17261 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31818 | 0.31818 | 0.31818 | 0.0 | 0.51 Other | | 0.04121 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397817 ave 397817 max 397817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397817 Ave neighs/atom = 99.4543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.902627843769, Press = -0.530666738957889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13898.741 -13898.741 -14025.564 -14025.564 245.34732 245.34732 47828.96 47828.96 -775.21252 -775.21252 64000 -13894.763 -13894.763 -14027.528 -14027.528 256.84227 256.84227 47819.606 47819.606 -603.90428 -603.90428 Loop time of 57.6436 on 1 procs for 1000 steps with 4000 atoms Performance: 1.499 ns/day, 16.012 hours/ns, 17.348 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.209 | 57.209 | 57.209 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13232 | 0.13232 | 0.13232 | 0.0 | 0.23 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26152 | 0.26152 | 0.26152 | 0.0 | 0.45 Other | | 0.04097 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398101 ave 398101 max 398101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398101 Ave neighs/atom = 99.5252 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.898830144815, Press = -0.637300642417906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13894.763 -13894.763 -14027.528 -14027.528 256.84227 256.84227 47819.606 47819.606 -603.90428 -603.90428 65000 -13897.06 -13897.06 -14024.545 -14024.545 246.62821 246.62821 47786.847 47786.847 528.10433 528.10433 Loop time of 62.9448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.373 ns/day, 17.485 hours/ns, 15.887 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.405 | 62.405 | 62.405 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11214 | 0.11214 | 0.11214 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38613 | 0.38613 | 0.38613 | 0.0 | 0.61 Other | | 0.04128 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398177 ave 398177 max 398177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398177 Ave neighs/atom = 99.5443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.907866992479, Press = -0.667767664228282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13897.06 -13897.06 -14024.545 -14024.545 246.62821 246.62821 47786.847 47786.847 528.10433 528.10433 66000 -13893.233 -13893.233 -14025.759 -14025.759 256.38104 256.38104 47789.783 47789.783 493.74813 493.74813 Loop time of 61.4462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.068 hours/ns, 16.274 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.89 | 60.89 | 60.89 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17244 | 0.17244 | 0.17244 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34257 | 0.34257 | 0.34257 | 0.0 | 0.56 Other | | 0.04137 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398163 ave 398163 max 398163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398163 Ave neighs/atom = 99.5408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.915089969783, Press = -0.647423508942864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13893.233 -13893.233 -14025.759 -14025.759 256.38104 256.38104 47789.783 47789.783 493.74813 493.74813 67000 -13898.906 -13898.906 -14029.03 -14029.03 251.73409 251.73409 47769.67 47769.67 620.59963 620.59963 Loop time of 62.6318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.379 ns/day, 17.398 hours/ns, 15.966 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.137 | 62.137 | 62.137 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092146 | 0.092146 | 0.092146 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36143 | 0.36143 | 0.36143 | 0.0 | 0.58 Other | | 0.04111 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398216 ave 398216 max 398216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398216 Ave neighs/atom = 99.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.926949713811, Press = -0.60518286087248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13898.906 -13898.906 -14029.03 -14029.03 251.73409 251.73409 47769.67 47769.67 620.59963 620.59963 68000 -13895.24 -13895.24 -14028.005 -14028.005 256.84332 256.84332 47756.758 47756.758 1125.6358 1125.6358 Loop time of 60.2036 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.723 hours/ns, 16.610 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.571 | 59.571 | 59.571 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12301 | 0.12301 | 0.12301 | 0.0 | 0.20 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.44844 | 0.44844 | 0.44844 | 0.0 | 0.74 Other | | 0.06149 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398309 ave 398309 max 398309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398309 Ave neighs/atom = 99.5773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.939645997441, Press = -1.0488761366417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13895.24 -13895.24 -14028.005 -14028.005 256.84332 256.84332 47756.758 47756.758 1125.6358 1125.6358 69000 -13897.575 -13897.575 -14027.255 -14027.255 250.87488 250.87488 47747.796 47747.796 1458.3323 1458.3323 Loop time of 61.3303 on 1 procs for 1000 steps with 4000 atoms Performance: 1.409 ns/day, 17.036 hours/ns, 16.305 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.846 | 60.846 | 60.846 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14178 | 0.14178 | 0.14178 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28159 | 0.28159 | 0.28159 | 0.0 | 0.46 Other | | 0.06101 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398340 ave 398340 max 398340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398340 Ave neighs/atom = 99.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.958361664733, Press = -0.782381959475923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13897.575 -13897.575 -14027.255 -14027.255 250.87488 250.87488 47747.796 47747.796 1458.3323 1458.3323 70000 -13891.342 -13891.342 -14023.449 -14023.449 255.5701 255.5701 47762.843 47762.843 1465.8278 1465.8278 Loop time of 60.9446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.929 hours/ns, 16.408 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.293 | 60.293 | 60.293 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.43507 | 0.43507 | 0.43507 | 0.0 | 0.71 Other | | 0.05397 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398353 ave 398353 max 398353 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398353 Ave neighs/atom = 99.5883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.967386672979, Press = -0.661649098039771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13891.342 -13891.342 -14023.449 -14023.449 255.5701 255.5701 47762.843 47762.843 1465.8278 1465.8278 71000 -13897.535 -13897.535 -14027.618 -14027.618 251.65359 251.65359 47762.427 47762.427 1013.7518 1013.7518 Loop time of 59.8802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.633 hours/ns, 16.700 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.415 | 59.415 | 59.415 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18255 | 0.18255 | 0.18255 | 0.0 | 0.30 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.24166 | 0.24166 | 0.24166 | 0.0 | 0.40 Other | | 0.04107 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398390 ave 398390 max 398390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398390 Ave neighs/atom = 99.5975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.986546576901, Press = -0.677308457859833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13897.535 -13897.535 -14027.618 -14027.618 251.65359 251.65359 47762.427 47762.427 1013.7518 1013.7518 72000 -13893.472 -13893.472 -14027.206 -14027.206 258.71681 258.71681 47748.305 47748.305 1510.5632 1510.5632 Loop time of 62.5026 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.362 hours/ns, 15.999 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.928 | 61.928 | 61.928 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052267 | 0.052267 | 0.052267 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46104 | 0.46104 | 0.46104 | 0.0 | 0.74 Other | | 0.06155 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398367 ave 398367 max 398367 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398367 Ave neighs/atom = 99.5918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.998864777918, Press = -1.20441427412232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13893.472 -13893.472 -14027.206 -14027.206 258.71681 258.71681 47748.305 47748.305 1510.5632 1510.5632 73000 -13898.571 -13898.571 -14028.629 -14028.629 251.60658 251.60658 47744.199 47744.199 1430.0882 1430.0882 Loop time of 59.2053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.446 hours/ns, 16.890 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.789 | 58.789 | 58.789 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082073 | 0.082073 | 0.082073 | 0.0 | 0.14 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.29257 | 0.29257 | 0.29257 | 0.0 | 0.49 Other | | 0.04131 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398485 ave 398485 max 398485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398485 Ave neighs/atom = 99.6213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.013875746066, Press = -1.06307769534602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13898.571 -13898.571 -14028.629 -14028.629 251.60658 251.60658 47744.199 47744.199 1430.0882 1430.0882 74000 -13894.621 -13894.621 -14027.485 -14027.485 257.03338 257.03338 47794.15 47794.15 181.20467 181.20467 Loop time of 61.6715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.131 hours/ns, 16.215 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.293 | 61.293 | 61.293 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092055 | 0.092055 | 0.092055 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24536 | 0.24536 | 0.24536 | 0.0 | 0.40 Other | | 0.04127 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398435 ave 398435 max 398435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398435 Ave neighs/atom = 99.6088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.034382898454, Press = -1.07965453386433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13894.621 -13894.621 -14027.485 -14027.485 257.03338 257.03338 47794.15 47794.15 181.20467 181.20467 75000 -13900.352 -13900.352 -14028.152 -14028.152 247.23901 247.23901 47784.365 47784.365 280.17581 280.17581 Loop time of 61.8691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.186 hours/ns, 16.163 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.342 | 61.342 | 61.342 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092627 | 0.092627 | 0.092627 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.41346 | 0.41346 | 0.41346 | 0.0 | 0.67 Other | | 0.02138 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398251 ave 398251 max 398251 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398251 Ave neighs/atom = 99.5627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.025588439959, Press = -0.886016309096278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13900.352 -13900.352 -14028.152 -14028.152 247.23901 247.23901 47784.365 47784.365 280.17581 280.17581 76000 -13894.804 -13894.804 -14025.412 -14025.412 252.67107 252.67107 47814.917 47814.917 -305.08302 -305.08302 Loop time of 61.3592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.408 ns/day, 17.044 hours/ns, 16.297 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.829 | 60.829 | 60.829 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.25 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33654 | 0.33654 | 0.33654 | 0.0 | 0.55 Other | | 0.04129 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398384 ave 398384 max 398384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398384 Ave neighs/atom = 99.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.010493560487, Press = -0.750761412954667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13894.804 -13894.804 -14025.412 -14025.412 252.67107 252.67107 47814.917 47814.917 -305.08302 -305.08302 77000 -13902.276 -13902.276 -14028.421 -14028.421 244.03679 244.03679 47814.666 47814.666 -722.02469 -722.02469 Loop time of 61.669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.130 hours/ns, 16.216 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.266 | 61.266 | 61.266 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071831 | 0.071831 | 0.071831 | 0.0 | 0.12 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30996 | 0.30996 | 0.30996 | 0.0 | 0.50 Other | | 0.02119 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398146 ave 398146 max 398146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398146 Ave neighs/atom = 99.5365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.996000597907, Press = -0.748212572817262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13902.276 -13902.276 -14028.421 -14028.421 244.03679 244.03679 47814.666 47814.666 -722.02469 -722.02469 78000 -13895.615 -13895.615 -14026.64 -14026.64 253.47643 253.47643 47861.293 47861.293 -1756.7386 -1756.7386 Loop time of 63.2957 on 1 procs for 1000 steps with 4000 atoms Performance: 1.365 ns/day, 17.582 hours/ns, 15.799 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.84 | 62.84 | 62.84 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09225 | 0.09225 | 0.09225 | 0.0 | 0.15 Output | 8.3923e-05 | 8.3923e-05 | 8.3923e-05 | 0.0 | 0.00 Modify | 0.32237 | 0.32237 | 0.32237 | 0.0 | 0.51 Other | | 0.04133 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398073 ave 398073 max 398073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398073 Ave neighs/atom = 99.5182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.001076480947, Press = -0.762700153230478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13895.615 -13895.615 -14026.64 -14026.64 253.47643 253.47643 47861.293 47861.293 -1756.7386 -1756.7386 79000 -13893.917 -13893.917 -14025.711 -14025.711 254.96419 254.96419 47868.89 47868.89 -1875.0235 -1875.0235 Loop time of 61.6512 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.125 hours/ns, 16.220 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.304 | 61.304 | 61.304 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072448 | 0.072448 | 0.072448 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25346 | 0.25346 | 0.25346 | 0.0 | 0.41 Other | | 0.02151 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397975 ave 397975 max 397975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397975 Ave neighs/atom = 99.4938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.010541301571, Press = -0.678885968797911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13893.917 -13893.917 -14025.711 -14025.711 254.96419 254.96419 47868.89 47868.89 -1875.0235 -1875.0235 80000 -13898.115 -13898.115 -14026.463 -14026.463 248.29772 248.29772 47906.002 47906.002 -3105.5086 -3105.5086 Loop time of 62.4165 on 1 procs for 1000 steps with 4000 atoms Performance: 1.384 ns/day, 17.338 hours/ns, 16.021 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.78 | 61.78 | 61.78 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072432 | 0.072432 | 0.072432 | 0.0 | 0.12 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52289 | 0.52289 | 0.52289 | 0.0 | 0.84 Other | | 0.0414 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397906 ave 397906 max 397906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397906 Ave neighs/atom = 99.4765 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.031816079266, Press = -0.736140194277091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13898.115 -13898.115 -14026.463 -14026.463 248.29772 248.29772 47906.002 47906.002 -3105.5086 -3105.5086 81000 -13896.702 -13896.702 -14026.737 -14026.737 251.56183 251.56183 47853.866 47853.866 -1586.6021 -1586.6021 Loop time of 63.4929 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.637 hours/ns, 15.750 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.927 | 62.927 | 62.927 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13249 | 0.13249 | 0.13249 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.41199 | 0.41199 | 0.41199 | 0.0 | 0.65 Other | | 0.02105 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397850 ave 397850 max 397850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397850 Ave neighs/atom = 99.4625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.022270676123, Press = -0.392578235788546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13896.702 -13896.702 -14026.737 -14026.737 251.56183 251.56183 47853.866 47853.866 -1586.6021 -1586.6021 82000 -13899.277 -13899.277 -14027.214 -14027.214 247.50216 247.50216 47817.28 47817.28 -670.68012 -670.68012 Loop time of 62.0386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.233 hours/ns, 16.119 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.524 | 61.524 | 61.524 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28123 | 0.28123 | 0.28123 | 0.0 | 0.45 Other | | 0.101 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398025 ave 398025 max 398025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398025 Ave neighs/atom = 99.5062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.020480531884, Press = -0.46521907249344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13899.277 -13899.277 -14027.214 -14027.214 247.50216 247.50216 47817.28 47817.28 -670.68012 -670.68012 83000 -13895.158 -13895.158 -14027.044 -14027.044 255.14265 255.14265 47838.198 47838.198 -1178.6826 -1178.6826 Loop time of 62.8127 on 1 procs for 1000 steps with 4000 atoms Performance: 1.376 ns/day, 17.448 hours/ns, 15.920 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.288 | 62.288 | 62.288 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11854 | 0.11854 | 0.11854 | 0.0 | 0.19 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.3655 | 0.3655 | 0.3655 | 0.0 | 0.58 Other | | 0.04106 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398052 ave 398052 max 398052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398052 Ave neighs/atom = 99.513 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.001520324712, Press = -0.464536677521286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13895.158 -13895.158 -14027.044 -14027.044 255.14265 255.14265 47838.198 47838.198 -1178.6826 -1178.6826 84000 -13898.309 -13898.309 -14029.578 -14029.578 253.94822 253.94822 47827.783 47827.783 -1102.6768 -1102.6768 Loop time of 64.4737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.340 ns/day, 17.909 hours/ns, 15.510 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.038 | 64.038 | 64.038 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072136 | 0.072136 | 0.072136 | 0.0 | 0.11 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.32235 | 0.32235 | 0.32235 | 0.0 | 0.50 Other | | 0.04113 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397940 ave 397940 max 397940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397940 Ave neighs/atom = 99.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.991212978525, Press = -0.522915173842167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13898.309 -13898.309 -14029.578 -14029.578 253.94822 253.94822 47827.783 47827.783 -1102.6768 -1102.6768 85000 -13894.841 -13894.841 -14027.002 -14027.002 255.67556 255.67556 47877.002 47877.002 -2266.7935 -2266.7935 Loop time of 61.8951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.396 ns/day, 17.193 hours/ns, 16.156 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.419 | 61.419 | 61.419 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11253 | 0.11253 | 0.11253 | 0.0 | 0.18 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.34195 | 0.34195 | 0.34195 | 0.0 | 0.55 Other | | 0.02123 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398139 ave 398139 max 398139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398139 Ave neighs/atom = 99.5348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.993822935466, Press = -0.728815713828305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13894.841 -13894.841 -14027.002 -14027.002 255.67556 255.67556 47877.002 47877.002 -2266.7935 -2266.7935 86000 -13895.488 -13895.488 -14025.185 -14025.185 250.90715 250.90715 47894.116 47894.116 -2687.3825 -2687.3825 Loop time of 60.8671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.908 hours/ns, 16.429 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.26 | 60.26 | 60.26 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20326 | 0.20326 | 0.20326 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38247 | 0.38247 | 0.38247 | 0.0 | 0.63 Other | | 0.02135 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397938 ave 397938 max 397938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397938 Ave neighs/atom = 99.4845 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.97417905971, Press = -0.793211640640226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13895.488 -13895.488 -14025.185 -14025.185 250.90715 250.90715 47894.116 47894.116 -2687.3825 -2687.3825 87000 -13900.396 -13900.396 -14028.699 -14028.699 248.21139 248.21139 47829.545 47829.545 -1155.2578 -1155.2578 Loop time of 57.5081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.502 ns/day, 15.974 hours/ns, 17.389 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.952 | 56.952 | 56.952 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13267 | 0.13267 | 0.13267 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38239 | 0.38239 | 0.38239 | 0.0 | 0.66 Other | | 0.04136 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397728 ave 397728 max 397728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397728 Ave neighs/atom = 99.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.972997651025, Press = -0.580876802527227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13900.396 -13900.396 -14028.699 -14028.699 248.21139 248.21139 47829.545 47829.545 -1155.2578 -1155.2578 88000 -13895.822 -13895.822 -14024.676 -14024.676 249.27598 249.27598 47833.462 47833.462 -807.08725 -807.08725 Loop time of 61.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.168 hours/ns, 16.180 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.331 | 61.331 | 61.331 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092681 | 0.092681 | 0.092681 | 0.0 | 0.15 Output | 0.007086 | 0.007086 | 0.007086 | 0.0 | 0.01 Modify | 0.35188 | 0.35188 | 0.35188 | 0.0 | 0.57 Other | | 0.02134 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398205 ave 398205 max 398205 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398205 Ave neighs/atom = 99.5512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.952007298747, Press = -0.378869603139057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13895.822 -13895.822 -14024.676 -14024.676 249.27598 249.27598 47833.462 47833.462 -807.08725 -807.08725 89000 -13900.923 -13900.923 -14029.079 -14029.079 247.9257 247.9257 47829.341 47829.341 -1156.5191 -1156.5191 Loop time of 62.8812 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.467 hours/ns, 15.903 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.353 | 62.353 | 62.353 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092324 | 0.092324 | 0.092324 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39484 | 0.39484 | 0.39484 | 0.0 | 0.63 Other | | 0.04123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398084 ave 398084 max 398084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398084 Ave neighs/atom = 99.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.948493818796, Press = -0.287837515118233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13900.923 -13900.923 -14029.079 -14029.079 247.9257 247.9257 47829.341 47829.341 -1156.5191 -1156.5191 90000 -13893.097 -13893.097 -14024.791 -14024.791 254.77166 254.77166 47873.24 47873.24 -1981.2593 -1981.2593 Loop time of 59.3674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.491 hours/ns, 16.844 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.923 | 58.923 | 58.923 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13208 | 0.13208 | 0.13208 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.27823 | 0.27823 | 0.27823 | 0.0 | 0.47 Other | | 0.03373 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 398168 ave 398168 max 398168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 398168 Ave neighs/atom = 99.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934958939509, Press = -0.283753509762721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.789 | 7.789 | 7.789 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13893.097 -13893.097 -14024.791 -14024.791 254.77166 254.77166 47873.24 47873.24 -1981.2593 -1981.2593 91000 -13897.124 -13897.124 -14026.578 -14026.578 250.43685 250.43685 47872.726 47872.726 -2181.0799 -2181.0799 Loop time of 57.884 on 1 procs for 1000 steps with 4000 atoms Performance: 1.493 ns/day, 16.079 hours/ns, 17.276 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.405 | 57.405 | 57.405 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17217 | 0.17217 | 0.17217 | 0.0 | 0.30 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24518 | 0.24518 | 0.24518 | 0.0 | 0.42 Other | | 0.0613 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 397774 ave 397774 max 397774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397774 Ave neighs/atom = 99.4435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 47798.9910325517 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0