# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.639087408781052*${_u_distance} variable latticeconst_converted equal 3.639087408781052*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63908740878105 Lattice spacing in x,y,z = 3.63909 3.63909 3.63909 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3909 36.3909 36.3909) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00050807 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_MendelevSunZhang_2019_CuZr__MO_609260676108_000 pair_coeff * * Cu #=== END kim_interactions ==================================== 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 48192.2786878204 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2786878204/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2786878204/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48192.2786878204/(1*1*${_u_distance}) variable V0_metal equal 48192.2786878204/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48192.2786878204*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48192.2786878204 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12960.256 -12960.256 -13132.465 -13132.465 333.15 333.15 48192.279 48192.279 3816.8216 3816.8216 1000 -12774.098 -12774.098 -12950.753 -12950.753 341.75049 341.75049 48746.89 48746.89 -151.22883 -151.22883 Loop time of 47.138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.833 ns/day, 13.094 hours/ns, 21.214 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.697 | 46.697 | 46.697 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10441 | 0.10441 | 0.10441 | 0.0 | 0.22 Output | 0.021443 | 0.021443 | 0.021443 | 0.0 | 0.05 Modify | 0.27989 | 0.27989 | 0.27989 | 0.0 | 0.59 Other | | 0.0354 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12774.098 -12774.098 -12950.753 -12950.753 341.75049 341.75049 48746.89 48746.89 -151.22883 -151.22883 2000 -12789.029 -12789.029 -12953.98 -12953.98 319.10936 319.10936 48659.867 48659.867 1747.8888 1747.8888 Loop time of 48.0973 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.360 hours/ns, 20.791 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.689 | 47.689 | 47.689 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15522 | 0.15522 | 0.15522 | 0.0 | 0.32 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 0.48 Other | | 0.02277 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27738e+06 ave 1.27738e+06 max 1.27738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277380 Ave neighs/atom = 319.345 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12789.029 -12789.029 -12953.98 -12953.98 319.10936 319.10936 48659.867 48659.867 1747.8888 1747.8888 3000 -12780.256 -12780.256 -12955.829 -12955.829 339.65698 339.65698 48724.45 48724.45 -214.18745 -214.18745 Loop time of 52.5386 on 1 procs for 1000 steps with 4000 atoms Performance: 1.645 ns/day, 14.594 hours/ns, 19.034 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.065 | 52.065 | 52.065 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19555 | 0.19555 | 0.19555 | 0.0 | 0.37 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24414 | 0.24414 | 0.24414 | 0.0 | 0.46 Other | | 0.03383 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27794e+06 ave 1.27794e+06 max 1.27794e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277942 Ave neighs/atom = 319.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12780.256 -12780.256 -12955.829 -12955.829 339.65698 339.65698 48724.45 48724.45 -214.18745 -214.18745 4000 -12785.713 -12785.713 -12957.294 -12957.294 331.93585 331.93585 48727.372 48727.372 -523.66315 -523.66315 Loop time of 48.9559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.765 ns/day, 13.599 hours/ns, 20.427 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.568 | 48.568 | 48.568 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094669 | 0.094669 | 0.094669 | 0.0 | 0.19 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.26709 | 0.26709 | 0.26709 | 0.0 | 0.55 Other | | 0.02622 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27768e+06 ave 1.27768e+06 max 1.27768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277682 Ave neighs/atom = 319.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12785.713 -12785.713 -12957.294 -12957.294 331.93585 331.93585 48727.372 48727.372 -523.66315 -523.66315 5000 -12785.244 -12785.244 -12954.806 -12954.806 328.02934 328.02934 48753.791 48753.791 -759.9557 -759.9557 Loop time of 52.3366 on 1 procs for 1000 steps with 4000 atoms Performance: 1.651 ns/day, 14.538 hours/ns, 19.107 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.926 | 51.926 | 51.926 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.19 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28783 | 0.28783 | 0.28783 | 0.0 | 0.55 Other | | 0.02116 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27806e+06 ave 1.27806e+06 max 1.27806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278062 Ave neighs/atom = 319.515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.177729534182, Press = -500.439612782237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12785.244 -12785.244 -12954.806 -12954.806 328.02934 328.02934 48753.791 48753.791 -759.9557 -759.9557 6000 -12781.533 -12781.533 -12956.795 -12956.795 339.05693 339.05693 48714.382 48714.382 237.94153 237.94153 Loop time of 42.3919 on 1 procs for 1000 steps with 4000 atoms Performance: 2.038 ns/day, 11.776 hours/ns, 23.589 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.003 | 42.003 | 42.003 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11684 | 0.11684 | 0.11684 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25075 | 0.25075 | 0.25075 | 0.0 | 0.59 Other | | 0.02078 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27745e+06 ave 1.27745e+06 max 1.27745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277450 Ave neighs/atom = 319.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.556309093475, Press = -14.8060975847714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12781.533 -12781.533 -12956.795 -12956.795 339.05693 339.05693 48714.382 48714.382 237.94153 237.94153 7000 -12786.636 -12786.636 -12955.78 -12955.78 327.2205 327.2205 48727.019 48727.019 -494.00958 -494.00958 Loop time of 48.6535 on 1 procs for 1000 steps with 4000 atoms Performance: 1.776 ns/day, 13.515 hours/ns, 20.554 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.272 | 48.272 | 48.272 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069076 | 0.069076 | 0.069076 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28631 | 0.28631 | 0.28631 | 0.0 | 0.59 Other | | 0.02648 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27749e+06 ave 1.27749e+06 max 1.27749e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277494 Ave neighs/atom = 319.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.127602926633, Press = -32.2196965664897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12786.636 -12786.636 -12955.78 -12955.78 327.2205 327.2205 48727.019 48727.019 -494.00958 -494.00958 8000 -12782.619 -12782.619 -12958.427 -12958.427 340.11226 340.11226 48669.278 48669.278 1327.4035 1327.4035 Loop time of 48.8205 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.561 hours/ns, 20.483 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.386 | 48.386 | 48.386 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085311 | 0.085311 | 0.085311 | 0.0 | 0.17 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.29776 | 0.29776 | 0.29776 | 0.0 | 0.61 Other | | 0.05126 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2778e+06 ave 1.2778e+06 max 1.2778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277802 Ave neighs/atom = 319.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.963442010487, Press = -0.826292532914375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12782.619 -12782.619 -12958.427 -12958.427 340.11226 340.11226 48669.278 48669.278 1327.4035 1327.4035 9000 -12783.163 -12783.163 -12957.189 -12957.189 336.66434 336.66434 48764.168 48764.168 -1417.3864 -1417.3864 Loop time of 44.0179 on 1 procs for 1000 steps with 4000 atoms Performance: 1.963 ns/day, 12.227 hours/ns, 22.718 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.634 | 43.634 | 43.634 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10085 | 0.10085 | 0.10085 | 0.0 | 0.23 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.26196 | 0.26196 | 0.26196 | 0.0 | 0.60 Other | | 0.02075 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27808e+06 ave 1.27808e+06 max 1.27808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278078 Ave neighs/atom = 319.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814449952706, Press = -0.172497621979765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12783.163 -12783.163 -12957.189 -12957.189 336.66434 336.66434 48764.168 48764.168 -1417.3864 -1417.3864 10000 -12786.341 -12786.341 -12957.898 -12957.898 331.8887 331.8887 48721.644 48721.644 -111.89435 -111.89435 Loop time of 42.449 on 1 procs for 1000 steps with 4000 atoms Performance: 2.035 ns/day, 11.791 hours/ns, 23.558 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.96 | 41.96 | 41.96 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095334 | 0.095334 | 0.095334 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.34642 | 0.34642 | 0.34642 | 0.0 | 0.82 Other | | 0.04715 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27784e+06 ave 1.27784e+06 max 1.27784e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277844 Ave neighs/atom = 319.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.792003638536, Press = -12.7923002070641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12786.341 -12786.341 -12957.898 -12957.898 331.8887 331.8887 48721.644 48721.644 -111.89435 -111.89435 11000 -12780.957 -12780.957 -12953.809 -12953.809 334.39377 334.39377 48760.797 48760.797 -1257.2222 -1257.2222 Loop time of 46.6938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.850 ns/day, 12.971 hours/ns, 21.416 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.349 | 46.349 | 46.349 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085928 | 0.085928 | 0.085928 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22475 | 0.22475 | 0.22475 | 0.0 | 0.48 Other | | 0.03375 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27754e+06 ave 1.27754e+06 max 1.27754e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277536 Ave neighs/atom = 319.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.714109084406, Press = -2.81739286125125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12780.957 -12780.957 -12953.809 -12953.809 334.39377 334.39377 48760.797 48760.797 -1257.2222 -1257.2222 12000 -12787.451 -12787.451 -12959.799 -12959.799 333.41805 333.41805 48686.074 48686.074 592.10607 592.10607 Loop time of 42.4892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.803 hours/ns, 23.535 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.189 | 42.189 | 42.189 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068065 | 0.068065 | 0.068065 | 0.0 | 0.16 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.21109 | 0.21109 | 0.21109 | 0.0 | 0.50 Other | | 0.02089 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27767e+06 ave 1.27767e+06 max 1.27767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277670 Ave neighs/atom = 319.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.542674766514, Press = -7.59644152816051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12787.451 -12787.451 -12959.799 -12959.799 333.41805 333.41805 48686.074 48686.074 592.10607 592.10607 13000 -12782.623 -12782.623 -12955.43 -12955.43 334.30666 334.30666 48691.741 48691.741 661.85572 661.85572 Loop time of 35.1226 on 1 procs for 1000 steps with 4000 atoms Performance: 2.460 ns/day, 9.756 hours/ns, 28.472 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.833 | 34.833 | 34.833 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068296 | 0.068296 | 0.068296 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18804 | 0.18804 | 0.18804 | 0.0 | 0.54 Other | | 0.03356 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2781e+06 ave 1.2781e+06 max 1.2781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278104 Ave neighs/atom = 319.526 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.45525227499, Press = -1.57650398869165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12782.623 -12782.623 -12955.43 -12955.43 334.30666 334.30666 48691.741 48691.741 661.85572 661.85572 14000 -12793.178 -12793.178 -12961.044 -12961.044 324.74764 324.74764 48728.257 48728.257 -620.68895 -620.68895 Loop time of 38.6152 on 1 procs for 1000 steps with 4000 atoms Performance: 2.237 ns/day, 10.726 hours/ns, 25.897 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.307 | 38.307 | 38.307 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084777 | 0.084777 | 0.084777 | 0.0 | 0.22 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.18905 | 0.18905 | 0.18905 | 0.0 | 0.49 Other | | 0.03401 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27803e+06 ave 1.27803e+06 max 1.27803e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278026 Ave neighs/atom = 319.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.344928240015, Press = -1.73534522771942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12793.178 -12793.178 -12961.044 -12961.044 324.74764 324.74764 48728.257 48728.257 -620.68895 -620.68895 15000 -12780.856 -12780.856 -12953.23 -12953.23 333.46996 333.46996 48680.291 48680.291 1316.7085 1316.7085 Loop time of 36.4219 on 1 procs for 1000 steps with 4000 atoms Performance: 2.372 ns/day, 10.117 hours/ns, 27.456 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.11 | 36.11 | 36.11 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094153 | 0.094153 | 0.094153 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19682 | 0.19682 | 0.19682 | 0.0 | 0.54 Other | | 0.0209 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27777e+06 ave 1.27777e+06 max 1.27777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277766 Ave neighs/atom = 319.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.3654789453, Press = -2.36367302522096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12780.856 -12780.856 -12953.23 -12953.23 333.46996 333.46996 48680.291 48680.291 1316.7085 1316.7085 16000 -12784.609 -12784.609 -12955.714 -12955.714 331.01406 331.01406 48763.589 48763.589 -1380.1637 -1380.1637 Loop time of 37.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 2.296 ns/day, 10.454 hours/ns, 26.573 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.31 | 37.31 | 37.31 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082565 | 0.082565 | 0.082565 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21919 | 0.21919 | 0.21919 | 0.0 | 0.58 Other | | 0.02077 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27785e+06 ave 1.27785e+06 max 1.27785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277854 Ave neighs/atom = 319.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.482059447306, Press = -0.356237859977224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12784.609 -12784.609 -12955.714 -12955.714 331.01406 331.01406 48763.589 48763.589 -1380.1637 -1380.1637 17000 -12784.343 -12784.343 -12955.452 -12955.452 331.02185 331.02185 48737.759 48737.759 -688.06866 -688.06866 Loop time of 35.2534 on 1 procs for 1000 steps with 4000 atoms Performance: 2.451 ns/day, 9.793 hours/ns, 28.366 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.959 | 34.959 | 34.959 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081515 | 0.081515 | 0.081515 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19235 | 0.19235 | 0.19235 | 0.0 | 0.55 Other | | 0.02069 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27771e+06 ave 1.27771e+06 max 1.27771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277712 Ave neighs/atom = 319.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.449119590616, Press = -7.55201076425717 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12784.343 -12784.343 -12955.452 -12955.452 331.02185 331.02185 48737.759 48737.759 -688.06866 -688.06866 18000 -12777.381 -12777.381 -12953.051 -12953.051 339.84607 339.84607 48712.067 48712.067 368.48586 368.48586 Loop time of 34.7297 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.647 hours/ns, 28.794 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.415 | 34.415 | 34.415 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091437 | 0.091437 | 0.091437 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20233 | 0.20233 | 0.20233 | 0.0 | 0.58 Other | | 0.02111 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27775e+06 ave 1.27775e+06 max 1.27775e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277748 Ave neighs/atom = 319.437 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.655030548057, Press = -1.13184021314549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12777.381 -12777.381 -12953.051 -12953.051 339.84607 339.84607 48712.067 48712.067 368.48586 368.48586 19000 -12785.275 -12785.275 -12954.389 -12954.389 327.16378 327.16378 48736.738 48736.738 -677.43123 -677.43123 Loop time of 34.5979 on 1 procs for 1000 steps with 4000 atoms Performance: 2.497 ns/day, 9.611 hours/ns, 28.904 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.26 | 34.26 | 34.26 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085722 | 0.085722 | 0.085722 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23043 | 0.23043 | 0.23043 | 0.0 | 0.67 Other | | 0.02144 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27769e+06 ave 1.27769e+06 max 1.27769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277686 Ave neighs/atom = 319.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.773177198734, Press = -3.18553567643107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12785.275 -12785.275 -12954.389 -12954.389 327.16378 327.16378 48736.738 48736.738 -677.43123 -677.43123 20000 -12780.619 -12780.619 -12954.036 -12954.036 335.48649 335.48649 48716.289 48716.289 135.76459 135.76459 Loop time of 34.7184 on 1 procs for 1000 steps with 4000 atoms Performance: 2.489 ns/day, 9.644 hours/ns, 28.803 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.45 | 34.45 | 34.45 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082252 | 0.082252 | 0.082252 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16489 | 0.16489 | 0.16489 | 0.0 | 0.47 Other | | 0.02129 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2778e+06 ave 1.2778e+06 max 1.2778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277800 Ave neighs/atom = 319.45 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908564305507, Press = -4.5371112199307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12780.619 -12780.619 -12954.036 -12954.036 335.48649 335.48649 48716.289 48716.289 135.76459 135.76459 21000 -12782.256 -12782.256 -12952.715 -12952.715 329.76502 329.76502 48730.586 48730.586 -250.65139 -250.65139 Loop time of 34.6569 on 1 procs for 1000 steps with 4000 atoms Performance: 2.493 ns/day, 9.627 hours/ns, 28.854 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.376 | 34.376 | 34.376 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068812 | 0.068812 | 0.068812 | 0.0 | 0.20 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.19118 | 0.19118 | 0.19118 | 0.0 | 0.55 Other | | 0.02094 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27785e+06 ave 1.27785e+06 max 1.27785e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277852 Ave neighs/atom = 319.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.845170709277, Press = -1.9598179188326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12782.256 -12782.256 -12952.715 -12952.715 329.76502 329.76502 48730.586 48730.586 -250.65139 -250.65139 22000 -12784.256 -12784.256 -12954.966 -12954.966 330.24967 330.24967 48749.634 48749.634 -967.70963 -967.70963 Loop time of 34.3108 on 1 procs for 1000 steps with 4000 atoms Performance: 2.518 ns/day, 9.531 hours/ns, 29.145 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.939 | 33.939 | 33.939 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095004 | 0.095004 | 0.095004 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21567 | 0.21567 | 0.21567 | 0.0 | 0.63 Other | | 0.06135 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27762e+06 ave 1.27762e+06 max 1.27762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277624 Ave neighs/atom = 319.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840335864113, Press = -2.65918590970118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12784.256 -12784.256 -12954.966 -12954.966 330.24967 330.24967 48749.634 48749.634 -967.70963 -967.70963 23000 -12780.105 -12780.105 -12952.701 -12952.701 333.89765 333.89765 48704.754 48704.754 723.36826 723.36826 Loop time of 33.9624 on 1 procs for 1000 steps with 4000 atoms Performance: 2.544 ns/day, 9.434 hours/ns, 29.444 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.651 | 33.651 | 33.651 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082037 | 0.082037 | 0.082037 | 0.0 | 0.24 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20868 | 0.20868 | 0.20868 | 0.0 | 0.61 Other | | 0.02106 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27774e+06 ave 1.27774e+06 max 1.27774e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277738 Ave neighs/atom = 319.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892907441513, Press = -2.16867875318859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12780.105 -12780.105 -12952.701 -12952.701 333.89765 333.89765 48704.754 48704.754 723.36826 723.36826 24000 -12787.32 -12787.32 -12956.459 -12956.459 327.20931 327.20931 48767.906 48767.906 -1638.2089 -1638.2089 Loop time of 36.5207 on 1 procs for 1000 steps with 4000 atoms Performance: 2.366 ns/day, 10.145 hours/ns, 27.382 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.201 | 36.201 | 36.201 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096226 | 0.096226 | 0.096226 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20253 | 0.20253 | 0.20253 | 0.0 | 0.55 Other | | 0.02092 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27759e+06 ave 1.27759e+06 max 1.27759e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277592 Ave neighs/atom = 319.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.88809956732, Press = -1.65626547427176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12787.32 -12787.32 -12956.459 -12956.459 327.20931 327.20931 48767.906 48767.906 -1638.2089 -1638.2089 25000 -12780.965 -12780.965 -12954.695 -12954.695 336.09428 336.09428 48717.866 48717.866 150.66814 150.66814 Loop time of 33.4214 on 1 procs for 1000 steps with 4000 atoms Performance: 2.585 ns/day, 9.284 hours/ns, 29.921 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.105 | 33.105 | 33.105 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093385 | 0.093385 | 0.093385 | 0.0 | 0.28 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20113 | 0.20113 | 0.20113 | 0.0 | 0.60 Other | | 0.02196 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27776e+06 ave 1.27776e+06 max 1.27776e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277760 Ave neighs/atom = 319.44 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.805206703859, Press = -5.66716451335653 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12780.965 -12780.965 -12954.695 -12954.695 336.09428 336.09428 48717.866 48717.866 150.66814 150.66814 26000 -12778.127 -12778.127 -12953.298 -12953.298 338.88015 338.88015 48708.314 48708.314 606.72721 606.72721 Loop time of 34.6379 on 1 procs for 1000 steps with 4000 atoms Performance: 2.494 ns/day, 9.622 hours/ns, 28.870 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.341 | 34.341 | 34.341 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09534 | 0.09534 | 0.09534 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.18007 | 0.18007 | 0.18007 | 0.0 | 0.52 Other | | 0.02114 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27771e+06 ave 1.27771e+06 max 1.27771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277714 Ave neighs/atom = 319.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.87373113524, Press = -1.15586113859503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12778.127 -12778.127 -12953.298 -12953.298 338.88015 338.88015 48708.314 48708.314 606.72721 606.72721 27000 -12784.715 -12784.715 -12957.354 -12957.354 333.98127 333.98127 48741.271 48741.271 -921.28642 -921.28642 Loop time of 33.8282 on 1 procs for 1000 steps with 4000 atoms Performance: 2.554 ns/day, 9.397 hours/ns, 29.561 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.53 | 33.53 | 33.53 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069873 | 0.069873 | 0.069873 | 0.0 | 0.21 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18798 | 0.18798 | 0.18798 | 0.0 | 0.56 Other | | 0.0402 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27753e+06 ave 1.27753e+06 max 1.27753e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277534 Ave neighs/atom = 319.384 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907058421728, Press = -2.69963924151522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12784.715 -12784.715 -12957.354 -12957.354 333.98127 333.98127 48741.271 48741.271 -921.28642 -921.28642 28000 -12777.075 -12777.075 -12953.426 -12953.426 341.1641 341.1641 48715.225 48715.225 300.27063 300.27063 Loop time of 32.7439 on 1 procs for 1000 steps with 4000 atoms Performance: 2.639 ns/day, 9.096 hours/ns, 30.540 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.458 | 32.458 | 32.458 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075881 | 0.075881 | 0.075881 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.17617 | 0.17617 | 0.17617 | 0.0 | 0.54 Other | | 0.03359 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27772e+06 ave 1.27772e+06 max 1.27772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277720 Ave neighs/atom = 319.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.008541804548, Press = -2.63995876386552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12777.075 -12777.075 -12953.426 -12953.426 341.1641 341.1641 48715.225 48715.225 300.27063 300.27063 29000 -12784.683 -12784.683 -12956.963 -12956.963 333.28711 333.28711 48684.379 48684.379 921.63923 921.63923 Loop time of 31.9195 on 1 procs for 1000 steps with 4000 atoms Performance: 2.707 ns/day, 8.867 hours/ns, 31.329 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.642 | 31.642 | 31.642 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068305 | 0.068305 | 0.068305 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.18807 | 0.18807 | 0.18807 | 0.0 | 0.59 Other | | 0.02067 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27762e+06 ave 1.27762e+06 max 1.27762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277620 Ave neighs/atom = 319.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.046970844673, Press = -0.926972054307663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12784.683 -12784.683 -12956.963 -12956.963 333.28711 333.28711 48684.379 48684.379 921.63923 921.63923 30000 -12791.562 -12791.562 -12961.593 -12961.593 328.93701 328.93701 48763.552 48763.552 -1783.2386 -1783.2386 Loop time of 30.3238 on 1 procs for 1000 steps with 4000 atoms Performance: 2.849 ns/day, 8.423 hours/ns, 32.977 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.06 | 30.06 | 30.06 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081606 | 0.081606 | 0.081606 | 0.0 | 0.27 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16167 | 0.16167 | 0.16167 | 0.0 | 0.53 Other | | 0.02087 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27777e+06 ave 1.27777e+06 max 1.27777e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277768 Ave neighs/atom = 319.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.0277645887, Press = -1.32458018285379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12791.562 -12791.562 -12961.593 -12961.593 328.93701 328.93701 48763.552 48763.552 -1783.2386 -1783.2386 31000 -12781.55 -12781.55 -12957.363 -12957.363 340.12157 340.12157 48654.146 48654.146 1927.2702 1927.2702 Loop time of 29.0041 on 1 procs for 1000 steps with 4000 atoms Performance: 2.979 ns/day, 8.057 hours/ns, 34.478 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.752 | 28.752 | 28.752 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068104 | 0.068104 | 0.068104 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16269 | 0.16269 | 0.16269 | 0.0 | 0.56 Other | | 0.02149 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27771e+06 ave 1.27771e+06 max 1.27771e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277710 Ave neighs/atom = 319.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.98724300388, Press = -4.91362080705879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12781.55 -12781.55 -12957.363 -12957.363 340.12157 340.12157 48654.146 48654.146 1927.2702 1927.2702 32000 -12784.294 -12784.294 -12957.663 -12957.663 335.3935 335.3935 48681.557 48681.557 1086.0519 1086.0519 Loop time of 28.9492 on 1 procs for 1000 steps with 4000 atoms Performance: 2.985 ns/day, 8.041 hours/ns, 34.543 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.698 | 28.698 | 28.698 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068455 | 0.068455 | 0.068455 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16174 | 0.16174 | 0.16174 | 0.0 | 0.56 Other | | 0.02079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.278e+06 ave 1.278e+06 max 1.278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278002 Ave neighs/atom = 319.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.954009884081, Press = 0.496760852734092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12784.294 -12784.294 -12957.663 -12957.663 335.3935 335.3935 48681.557 48681.557 1086.0519 1086.0519 33000 -12783.926 -12783.926 -12958.639 -12958.639 337.99399 337.99399 48735.58 48735.58 -680.37394 -680.37394 Loop time of 29.0562 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.071 hours/ns, 34.416 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.805 | 28.805 | 28.805 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068037 | 0.068037 | 0.068037 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16272 | 0.16272 | 0.16272 | 0.0 | 0.56 Other | | 0.02065 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27808e+06 ave 1.27808e+06 max 1.27808e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278084 Ave neighs/atom = 319.521 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.96754480059, Press = -1.388458582834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12783.926 -12783.926 -12958.639 -12958.639 337.99399 337.99399 48735.58 48735.58 -680.37394 -680.37394 34000 -12792.027 -12792.027 -12963.224 -12963.224 331.19186 331.19186 48715.573 48715.573 -380.17798 -380.17798 Loop time of 29.1948 on 1 procs for 1000 steps with 4000 atoms Performance: 2.959 ns/day, 8.110 hours/ns, 34.253 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.942 | 28.942 | 28.942 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068488 | 0.068488 | 0.068488 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.16324 | 0.16324 | 0.16324 | 0.0 | 0.56 Other | | 0.02099 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27762e+06 ave 1.27762e+06 max 1.27762e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277616 Ave neighs/atom = 319.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.890639043493, Press = -0.376798379544849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12792.027 -12792.027 -12963.224 -12963.224 331.19186 331.19186 48715.573 48715.573 -380.17798 -380.17798 35000 -12782.371 -12782.371 -12954.391 -12954.391 332.78441 332.78441 48790.799 48790.799 -2010.3463 -2010.3463 Loop time of 29.6542 on 1 procs for 1000 steps with 4000 atoms Performance: 2.914 ns/day, 8.237 hours/ns, 33.722 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.4 | 29.4 | 29.4 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068948 | 0.068948 | 0.068948 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16389 | 0.16389 | 0.16389 | 0.0 | 0.55 Other | | 0.02123 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27791e+06 ave 1.27791e+06 max 1.27791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277908 Ave neighs/atom = 319.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.866225248244, Press = -1.60839876530304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12782.371 -12782.371 -12954.391 -12954.391 332.78441 332.78441 48790.799 48790.799 -2010.3463 -2010.3463 36000 -12788.101 -12788.101 -12958.769 -12958.769 330.1677 330.1677 48670.141 48670.141 1306.9482 1306.9482 Loop time of 28.7907 on 1 procs for 1000 steps with 4000 atoms Performance: 3.001 ns/day, 7.997 hours/ns, 34.733 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.541 | 28.541 | 28.541 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068062 | 0.068062 | 0.068062 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16125 | 0.16125 | 0.16125 | 0.0 | 0.56 Other | | 0.02058 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27748e+06 ave 1.27748e+06 max 1.27748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277484 Ave neighs/atom = 319.371 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842267008938, Press = -3.32088229780815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12788.101 -12788.101 -12958.769 -12958.769 330.1677 330.1677 48670.141 48670.141 1306.9482 1306.9482 37000 -12780.793 -12780.793 -12953.253 -12953.253 333.6345 333.6345 48685.431 48685.431 1064.2043 1064.2043 Loop time of 29.1778 on 1 procs for 1000 steps with 4000 atoms Performance: 2.961 ns/day, 8.105 hours/ns, 34.273 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.926 | 28.926 | 28.926 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068006 | 0.068006 | 0.068006 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16269 | 0.16269 | 0.16269 | 0.0 | 0.56 Other | | 0.02071 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27801e+06 ave 1.27801e+06 max 1.27801e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278008 Ave neighs/atom = 319.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84946762949, Press = -0.918291078718412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12780.793 -12780.793 -12953.253 -12953.253 333.6345 333.6345 48685.431 48685.431 1064.2043 1064.2043 38000 -12780.72 -12780.72 -12953.248 -12953.248 333.76716 333.76716 48749.456 48749.456 -685.8807 -685.8807 Loop time of 29.3625 on 1 procs for 1000 steps with 4000 atoms Performance: 2.943 ns/day, 8.156 hours/ns, 34.057 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.109 | 29.109 | 29.109 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06856 | 0.06856 | 0.06856 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16379 | 0.16379 | 0.16379 | 0.0 | 0.56 Other | | 0.02115 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27772e+06 ave 1.27772e+06 max 1.27772e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277722 Ave neighs/atom = 319.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862223292329, Press = -0.723746092768549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12780.72 -12780.72 -12953.248 -12953.248 333.76716 333.76716 48749.456 48749.456 -685.8807 -685.8807 39000 -12787.286 -12787.286 -12960.945 -12960.945 335.95532 335.95532 48712.547 48712.547 -119.79632 -119.79632 Loop time of 29.1036 on 1 procs for 1000 steps with 4000 atoms Performance: 2.969 ns/day, 8.084 hours/ns, 34.360 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.849 | 28.849 | 28.849 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069458 | 0.069458 | 0.069458 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16458 | 0.16458 | 0.16458 | 0.0 | 0.57 Other | | 0.02075 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27739e+06 ave 1.27739e+06 max 1.27739e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277388 Ave neighs/atom = 319.347 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.881109251951, Press = -1.95579009773874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12787.286 -12787.286 -12960.945 -12960.945 335.95532 335.95532 48712.547 48712.547 -119.79632 -119.79632 40000 -12784.706 -12784.706 -12958.686 -12958.686 336.57613 336.57613 48636.606 48636.606 2359.5264 2359.5264 Loop time of 29.3167 on 1 procs for 1000 steps with 4000 atoms Performance: 2.947 ns/day, 8.144 hours/ns, 34.110 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.062 | 29.062 | 29.062 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068417 | 0.068417 | 0.068417 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16448 | 0.16448 | 0.16448 | 0.0 | 0.56 Other | | 0.02187 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27796e+06 ave 1.27796e+06 max 1.27796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277964 Ave neighs/atom = 319.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908842424701, Press = -0.79386586294383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12784.706 -12784.706 -12958.686 -12958.686 336.57613 336.57613 48636.606 48636.606 2359.5264 2359.5264 41000 -12785.467 -12785.467 -12954.751 -12954.751 327.49024 327.49024 48777.317 48777.317 -1632.9605 -1632.9605 Loop time of 28.9428 on 1 procs for 1000 steps with 4000 atoms Performance: 2.985 ns/day, 8.040 hours/ns, 34.551 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.69 | 28.69 | 28.69 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070011 | 0.070011 | 0.070011 | 0.0 | 0.24 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.56 Other | | 0.02066 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27802e+06 ave 1.27802e+06 max 1.27802e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1278024 Ave neighs/atom = 319.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.937348329382, Press = 1.10356790554548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12785.467 -12785.467 -12954.751 -12954.751 327.49024 327.49024 48777.317 48777.317 -1632.9605 -1632.9605 42000 -12778.726 -12778.726 -12954.303 -12954.303 339.6646 339.6646 48782.431 48782.431 -1463.7827 -1463.7827 Loop time of 29.2645 on 1 procs for 1000 steps with 4000 atoms Performance: 2.952 ns/day, 8.129 hours/ns, 34.171 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.012 | 29.012 | 29.012 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068113 | 0.068113 | 0.068113 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16289 | 0.16289 | 0.16289 | 0.0 | 0.56 Other | | 0.02177 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27742e+06 ave 1.27742e+06 max 1.27742e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277424 Ave neighs/atom = 319.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.98734785492, Press = -2.02917723347385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12778.726 -12778.726 -12954.303 -12954.303 339.6646 339.6646 48782.431 48782.431 -1463.7827 -1463.7827 43000 -12784.391 -12784.391 -12953.732 -12953.732 327.6013 327.6013 48698.88 48698.88 736.64894 736.64894 Loop time of 29.2055 on 1 procs for 1000 steps with 4000 atoms Performance: 2.958 ns/day, 8.113 hours/ns, 34.240 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.953 | 28.953 | 28.953 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069411 | 0.069411 | 0.069411 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.16258 | 0.16258 | 0.16258 | 0.0 | 0.56 Other | | 0.02073 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27728e+06 ave 1.27728e+06 max 1.27728e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277278 Ave neighs/atom = 319.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.013170800142, Press = -1.66238050990658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12784.391 -12784.391 -12953.732 -12953.732 327.6013 327.6013 48698.88 48698.88 736.64894 736.64894 44000 -12786.074 -12786.074 -12956.9 -12956.9 330.47584 330.47584 48716.406 48716.406 -22.040228 -22.040228 Loop time of 28.6539 on 1 procs for 1000 steps with 4000 atoms Performance: 3.015 ns/day, 7.959 hours/ns, 34.899 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.404 | 28.404 | 28.404 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067702 | 0.067702 | 0.067702 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.16133 | 0.16133 | 0.16133 | 0.0 | 0.56 Other | | 0.02057 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27758e+06 ave 1.27758e+06 max 1.27758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277584 Ave neighs/atom = 319.396 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.061214774223, Press = -0.46352421710243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12786.074 -12786.074 -12956.9 -12956.9 330.47584 330.47584 48716.406 48716.406 -22.040228 -22.040228 45000 -12780.22 -12780.22 -12953.024 -12953.024 334.3016 334.3016 48791.587 48791.587 -1743.0167 -1743.0167 Loop time of 28.325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.050 ns/day, 7.868 hours/ns, 35.304 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.078 | 28.078 | 28.078 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066784 | 0.066784 | 0.066784 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.56 Other | | 0.02027 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27778e+06 ave 1.27778e+06 max 1.27778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277782 Ave neighs/atom = 319.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.071091151206, Press = -1.15593981043303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12780.22 -12780.22 -12953.024 -12953.024 334.3016 334.3016 48791.587 48791.587 -1743.0167 -1743.0167 46000 -12782.517 -12782.517 -12957.4 -12957.4 338.32359 338.32359 48659.596 48659.596 1688.3574 1688.3574 Loop time of 27.5311 on 1 procs for 1000 steps with 4000 atoms Performance: 3.138 ns/day, 7.648 hours/ns, 36.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.283 | 27.283 | 27.283 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066152 | 0.066152 | 0.066152 | 0.0 | 0.24 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.16123 | 0.16123 | 0.16123 | 0.0 | 0.59 Other | | 0.02026 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27695e+06 ave 1.27695e+06 max 1.27695e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1276946 Ave neighs/atom = 319.236 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.082911608058, Press = -2.73743522260663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.675 | 8.675 | 8.675 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12782.517 -12782.517 -12957.4 -12957.4 338.32359 338.32359 48659.596 48659.596 1688.3574 1688.3574 47000 -12779.136 -12779.136 -12953.586 -12953.586 337.4859 337.4859 48693.987 48693.987 851.82276 851.82276 Loop time of 27.9623 on 1 procs for 1000 steps with 4000 atoms Performance: 3.090 ns/day, 7.767 hours/ns, 35.762 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.718 | 27.718 | 27.718 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066444 | 0.066444 | 0.066444 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.15809 | 0.15809 | 0.15809 | 0.0 | 0.57 Other | | 0.02012 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27769e+06 ave 1.27769e+06 max 1.27769e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1277692 Ave neighs/atom = 319.423 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 48717.5173164516 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0