# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.049999177455902*${_u_distance} variable latticeconst_converted equal 4.049999177455902*1 lattice fcc ${latticeconst_converted} lattice fcc 4.0499991774559 Lattice spacing in x,y,z = 4.05 4.05 4.05 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5 40.5 40.5) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458002 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_656517352485_000-files/b'library.meam' Al Si Mg Cu Fe ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' Al Reading potential file ./SM_656517352485_000-files/b'library.meam' with DATE: 2012-06-29 Reading potential file ./SM_656517352485_000-files/b'AlSiMgCuFe.meam' with DATE: 2012-06-29 mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66430.0845246695 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0845246695/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0845246695/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66430.0845246695/(1*1*${_u_distance}) variable V0_metal equal 66430.0845246695/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66430.0845246695*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66430.0845246695 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 15.01 | 15.01 | 15.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13260.468 -13260.468 -13412 -13412 293.15 293.15 66430.085 66430.085 2436.4673 2436.4673 1000 -13098.434 -13098.434 -13262.1 -13262.1 316.62343 316.62343 67181.811 67181.811 933.16584 933.16584 Loop time of 196.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.439 ns/day, 54.709 hours/ns, 5.077 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.26 | 196.26 | 196.26 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098288 | 0.098288 | 0.098288 | 0.0 | 0.05 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.55672 | 0.55672 | 0.55672 | 0.0 | 0.28 Other | | 0.0398 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 156000 ave 156000 max 156000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13098.434 -13098.434 -13262.1 -13262.1 316.62343 316.62343 67181.811 67181.811 933.16584 933.16584 2000 -13110.852 -13110.852 -13258.497 -13258.497 285.62833 285.62833 67201.167 67201.167 593.33991 593.33991 Loop time of 205.34 on 1 procs for 1000 steps with 4000 atoms Performance: 0.421 ns/day, 57.039 hours/ns, 4.870 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.61 | 204.61 | 204.61 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09871 | 0.09871 | 0.09871 | 0.0 | 0.05 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.56627 | 0.56627 | 0.56627 | 0.0 | 0.28 Other | | 0.05978 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161906 ave 161906 max 161906 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323812 ave 323812 max 323812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323812 Ave neighs/atom = 80.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13110.852 -13110.852 -13258.497 -13258.497 285.62833 285.62833 67201.167 67201.167 593.33991 593.33991 3000 -13103.753 -13103.753 -13256.215 -13256.215 294.94915 294.94915 67249.866 67249.866 186.71993 186.71993 Loop time of 201.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.428 ns/day, 56.085 hours/ns, 4.953 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 201.38 | 201.38 | 201.38 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13886 | 0.13886 | 0.13886 | 0.0 | 0.07 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.33572 | 0.33572 | 0.33572 | 0.0 | 0.17 Other | | 0.04954 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161748 ave 161748 max 161748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323496 ave 323496 max 323496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323496 Ave neighs/atom = 80.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13103.753 -13103.753 -13256.215 -13256.215 294.94915 294.94915 67249.866 67249.866 186.71993 186.71993 4000 -13107.396 -13107.396 -13262.12 -13262.12 299.32246 299.32246 67267.852 67267.852 -228.95142 -228.95142 Loop time of 212.107 on 1 procs for 1000 steps with 4000 atoms Performance: 0.407 ns/day, 58.919 hours/ns, 4.715 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.49 | 211.49 | 211.49 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10016 | 0.10016 | 0.10016 | 0.0 | 0.05 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.47661 | 0.47661 | 0.47661 | 0.0 | 0.22 Other | | 0.04 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161678 ave 161678 max 161678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323356 ave 323356 max 323356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323356 Ave neighs/atom = 80.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13107.396 -13107.396 -13262.12 -13262.12 299.32246 299.32246 67267.852 67267.852 -228.95142 -228.95142 5000 -13106.399 -13106.399 -13256.932 -13256.932 291.21651 291.21651 67273.686 67273.686 -109.0348 -109.0348 Loop time of 215.064 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.740 hours/ns, 4.650 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 214.47 | 214.47 | 214.47 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11899 | 0.11899 | 0.11899 | 0.0 | 0.06 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45811 | 0.45811 | 0.45811 | 0.0 | 0.21 Other | | 0.01986 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161689 ave 161689 max 161689 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323378 ave 323378 max 323378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323378 Ave neighs/atom = 80.8445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 294.619870589294, Press = -421.854168468879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13106.399 -13106.399 -13256.932 -13256.932 291.21651 291.21651 67273.686 67273.686 -109.0348 -109.0348 6000 -13104.722 -13104.722 -13256.353 -13256.353 293.34081 293.34081 67337.525 67337.525 -831.46677 -831.46677 Loop time of 211.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.408 ns/day, 58.868 hours/ns, 4.719 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 211.34 | 211.34 | 211.34 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078996 | 0.078996 | 0.078996 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.48269 | 0.48269 | 0.48269 | 0.0 | 0.23 Other | | 0.02012 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161632 ave 161632 max 161632 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323264 ave 323264 max 323264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323264 Ave neighs/atom = 80.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.533478515172, Press = -52.7105194666348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13104.722 -13104.722 -13256.353 -13256.353 293.34081 293.34081 67337.525 67337.525 -831.46677 -831.46677 7000 -13109.801 -13109.801 -13258.443 -13258.443 287.55926 287.55926 67351.391 67351.391 -1165.9339 -1165.9339 Loop time of 209.651 on 1 procs for 1000 steps with 4000 atoms Performance: 0.412 ns/day, 58.236 hours/ns, 4.770 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.9 | 208.9 | 208.9 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16455 | 0.16455 | 0.16455 | 0.0 | 0.08 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.56322 | 0.56322 | 0.56322 | 0.0 | 0.27 Other | | 0.02021 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161603 ave 161603 max 161603 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323206 ave 323206 max 323206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323206 Ave neighs/atom = 80.8015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.05333051243, Press = -19.6975447781262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13109.801 -13109.801 -13258.443 -13258.443 287.55926 287.55926 67351.391 67351.391 -1165.9339 -1165.9339 8000 -13105.2 -13105.2 -13258.384 -13258.384 296.34451 296.34451 67331.191 67331.191 -804.82191 -804.82191 Loop time of 204.959 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.933 hours/ns, 4.879 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.36 | 204.36 | 204.36 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13922 | 0.13922 | 0.13922 | 0.0 | 0.07 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43706 | 0.43706 | 0.43706 | 0.0 | 0.21 Other | | 0.01994 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161547 ave 161547 max 161547 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323094 ave 323094 max 323094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323094 Ave neighs/atom = 80.7735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.997794612814, Press = -7.25391335082161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13105.2 -13105.2 -13258.384 -13258.384 296.34451 296.34451 67331.191 67331.191 -804.82191 -804.82191 9000 -13107.48 -13107.48 -13258.64 -13258.64 292.4294 292.4294 67280.918 67280.918 -300.96625 -300.96625 Loop time of 206.848 on 1 procs for 1000 steps with 4000 atoms Performance: 0.418 ns/day, 57.458 hours/ns, 4.834 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 206.11 | 206.11 | 206.11 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17211 | 0.17211 | 0.17211 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46423 | 0.46423 | 0.46423 | 0.0 | 0.22 Other | | 0.1003 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161475 ave 161475 max 161475 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322950 ave 322950 max 322950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322950 Ave neighs/atom = 80.7375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.597600697335, Press = -2.83611310321557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13107.48 -13107.48 -13258.64 -13258.64 292.4294 292.4294 67280.918 67280.918 -300.96625 -300.96625 10000 -13108.316 -13108.316 -13261.075 -13261.075 295.52334 295.52334 67271.786 67271.786 -282.18375 -282.18375 Loop time of 204.805 on 1 procs for 1000 steps with 4000 atoms Performance: 0.422 ns/day, 56.890 hours/ns, 4.883 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.26 | 204.26 | 204.26 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079167 | 0.079167 | 0.079167 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.44193 | 0.44193 | 0.44193 | 0.0 | 0.22 Other | | 0.02025 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161652 ave 161652 max 161652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323304 ave 323304 max 323304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323304 Ave neighs/atom = 80.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.577747568446, Press = -3.30941363975708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13108.316 -13108.316 -13261.075 -13261.075 295.52334 295.52334 67271.786 67271.786 -282.18375 -282.18375 11000 -13105.392 -13105.392 -13259.347 -13259.347 297.83527 297.83527 67326.346 67326.346 -821.55652 -821.55652 Loop time of 192.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.448 ns/day, 53.601 hours/ns, 5.182 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.44 | 192.44 | 192.44 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16902 | 0.16902 | 0.16902 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33155 | 0.33155 | 0.33155 | 0.0 | 0.17 Other | | 0.01993 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161666 ave 161666 max 161666 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323332 ave 323332 max 323332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323332 Ave neighs/atom = 80.833 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.350793173762, Press = -1.51157118654183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13105.392 -13105.392 -13259.347 -13259.347 297.83527 297.83527 67326.346 67326.346 -821.55652 -821.55652 12000 -13110.659 -13110.659 -13261.139 -13261.139 291.11237 291.11237 67330.259 67330.259 -1002.1525 -1002.1525 Loop time of 188.014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.460 ns/day, 52.226 hours/ns, 5.319 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 187.54 | 187.54 | 187.54 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078802 | 0.078802 | 0.078802 | 0.0 | 0.04 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.3511 | 0.3511 | 0.3511 | 0.0 | 0.19 Other | | 0.03984 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161468 ave 161468 max 161468 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322936 ave 322936 max 322936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322936 Ave neighs/atom = 80.734 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.318046770167, Press = 2.37304898337478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13110.659 -13110.659 -13261.139 -13261.139 291.11237 291.11237 67330.259 67330.259 -1002.1525 -1002.1525 13000 -13109.283 -13109.283 -13259.862 -13259.862 291.30414 291.30414 67286.084 67286.084 -391.16869 -391.16869 Loop time of 189.233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.565 hours/ns, 5.285 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.67 | 188.67 | 188.67 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05876 | 0.05876 | 0.05876 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43988 | 0.43988 | 0.43988 | 0.0 | 0.23 Other | | 0.05966 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161561 ave 161561 max 161561 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323122 ave 323122 max 323122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323122 Ave neighs/atom = 80.7805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.325892695562, Press = 1.61797719465299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13109.283 -13109.283 -13259.862 -13259.862 291.30414 291.30414 67286.084 67286.084 -391.16869 -391.16869 14000 -13101.155 -13101.155 -13253.154 -13253.154 294.05352 294.05352 67272.345 67272.345 80.182385 80.182385 Loop time of 190.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.453 ns/day, 52.939 hours/ns, 5.247 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.94 | 189.94 | 189.94 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13951 | 0.13951 | 0.13951 | 0.0 | 0.07 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.46264 | 0.46264 | 0.46264 | 0.0 | 0.24 Other | | 0.0402 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161676 ave 161676 max 161676 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323352 ave 323352 max 323352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323352 Ave neighs/atom = 80.838 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.483908013546, Press = 0.585056478653648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13101.155 -13101.155 -13253.154 -13253.154 294.05352 294.05352 67272.345 67272.345 80.182385 80.182385 15000 -13105.521 -13105.521 -13259.964 -13259.964 298.78008 298.78008 67241.38 67241.38 140.4337 140.4337 Loop time of 187.277 on 1 procs for 1000 steps with 4000 atoms Performance: 0.461 ns/day, 52.021 hours/ns, 5.340 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.69 | 186.69 | 186.69 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13923 | 0.13923 | 0.13923 | 0.0 | 0.07 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40383 | 0.40383 | 0.40383 | 0.0 | 0.22 Other | | 0.04003 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161680 ave 161680 max 161680 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323360 ave 323360 max 323360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323360 Ave neighs/atom = 80.84 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.524653175586, Press = -0.463037376722288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13105.521 -13105.521 -13259.964 -13259.964 298.78008 298.78008 67241.38 67241.38 140.4337 140.4337 16000 -13106.187 -13106.187 -13257.295 -13257.295 292.32849 292.32849 67234.679 67234.679 308.82165 308.82165 Loop time of 178.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.483 ns/day, 49.656 hours/ns, 5.594 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.3 | 178.3 | 178.3 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038888 | 0.038888 | 0.038888 | 0.0 | 0.02 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.00 Modify | 0.35124 | 0.35124 | 0.35124 | 0.0 | 0.20 Other | | 0.06999 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161685 ave 161685 max 161685 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323370 ave 323370 max 323370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323370 Ave neighs/atom = 80.8425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.519713165662, Press = -0.579605163681728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13106.187 -13106.187 -13257.295 -13257.295 292.32849 292.32849 67234.679 67234.679 308.82165 308.82165 17000 -13109.005 -13109.005 -13258.482 -13258.482 289.1726 289.1726 67151.813 67151.813 1190.0558 1190.0558 Loop time of 162.455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.532 ns/day, 45.126 hours/ns, 6.156 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 162.12 | 162.12 | 162.12 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058647 | 0.058647 | 0.058647 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26045 | 0.26045 | 0.26045 | 0.0 | 0.16 Other | | 0.0197 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161731 ave 161731 max 161731 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323462 ave 323462 max 323462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323462 Ave neighs/atom = 80.8655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.398691926734, Press = 0.427370512835795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13109.005 -13109.005 -13258.482 -13258.482 289.1726 289.1726 67151.813 67151.813 1190.0558 1190.0558 18000 -13103.631 -13103.631 -13257.777 -13257.777 298.20473 298.20473 67124.03 67124.03 1616.8759 1616.8759 Loop time of 167.207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.517 ns/day, 46.447 hours/ns, 5.981 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.77 | 166.77 | 166.77 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054771 | 0.054771 | 0.054771 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36146 | 0.36146 | 0.36146 | 0.0 | 0.22 Other | | 0.02011 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161904 ave 161904 max 161904 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323808 ave 323808 max 323808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323808 Ave neighs/atom = 80.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.456166031302, Press = -0.686010921412995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13103.631 -13103.631 -13257.777 -13257.777 298.20473 298.20473 67124.03 67124.03 1616.8759 1616.8759 19000 -13106.396 -13106.396 -13258.18 -13258.18 293.63584 293.63584 67171.963 67171.963 1016.5707 1016.5707 Loop time of 161.074 on 1 procs for 1000 steps with 4000 atoms Performance: 0.536 ns/day, 44.743 hours/ns, 6.208 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.6 | 160.6 | 160.6 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32116 | 0.32116 | 0.32116 | 0.0 | 0.20 Other | | 0.01968 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161920 ave 161920 max 161920 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323840 ave 323840 max 323840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323840 Ave neighs/atom = 80.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.491933799269, Press = -1.39818232115019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13106.396 -13106.396 -13258.18 -13258.18 293.63584 293.63584 67171.963 67171.963 1016.5707 1016.5707 20000 -13107.179 -13107.179 -13260.425 -13260.425 296.46466 296.46466 67207.271 67207.271 535.19128 535.19128 Loop time of 154.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.559 ns/day, 42.964 hours/ns, 6.465 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.16 | 154.16 | 154.16 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038982 | 0.038982 | 0.038982 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43282 | 0.43282 | 0.43282 | 0.0 | 0.28 Other | | 0.03998 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161824 ave 161824 max 161824 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323648 ave 323648 max 323648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323648 Ave neighs/atom = 80.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.513978045146, Press = -2.01045680769752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13107.179 -13107.179 -13260.425 -13260.425 296.46466 296.46466 67207.271 67207.271 535.19128 535.19128 21000 -13106.445 -13106.445 -13258.723 -13258.723 294.59276 294.59276 67224.904 67224.904 383.39427 383.39427 Loop time of 151.207 on 1 procs for 1000 steps with 4000 atoms Performance: 0.571 ns/day, 42.002 hours/ns, 6.613 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.72 | 150.72 | 150.72 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079355 | 0.079355 | 0.079355 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35021 | 0.35021 | 0.35021 | 0.0 | 0.23 Other | | 0.05969 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161746 ave 161746 max 161746 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323492 ave 323492 max 323492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323492 Ave neighs/atom = 80.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.424246874545, Press = -1.9065194844783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13106.445 -13106.445 -13258.723 -13258.723 294.59276 294.59276 67224.904 67224.904 383.39427 383.39427 22000 -13102.975 -13102.975 -13254.656 -13254.656 293.43717 293.43717 67233.175 67233.175 459.77068 459.77068 Loop time of 151 on 1 procs for 1000 steps with 4000 atoms Performance: 0.572 ns/day, 41.944 hours/ns, 6.623 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.62 | 150.62 | 150.62 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058665 | 0.058665 | 0.058665 | 0.0 | 0.04 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.28071 | 0.28071 | 0.28071 | 0.0 | 0.19 Other | | 0.03986 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161726 ave 161726 max 161726 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323452 ave 323452 max 323452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323452 Ave neighs/atom = 80.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.503357502882, Press = -2.39055105726027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13102.975 -13102.975 -13254.656 -13254.656 293.43717 293.43717 67233.175 67233.175 459.77068 459.77068 23000 -13109.024 -13109.024 -13259.134 -13259.134 290.39786 290.39786 67236.996 67236.996 209.8667 209.8667 Loop time of 175.031 on 1 procs for 1000 steps with 4000 atoms Performance: 0.494 ns/day, 48.620 hours/ns, 5.713 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.61 | 174.61 | 174.61 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038416 | 0.038416 | 0.038416 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30034 | 0.30034 | 0.30034 | 0.0 | 0.17 Other | | 0.07965 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161685 ave 161685 max 161685 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323370 ave 323370 max 323370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323370 Ave neighs/atom = 80.8425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.497127903775, Press = -2.9418854899338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13109.024 -13109.024 -13259.134 -13259.134 290.39786 290.39786 67236.996 67236.996 209.8667 209.8667 24000 -13100.988 -13100.988 -13253.37 -13253.37 294.79307 294.79307 67307.759 67307.759 -315.62299 -315.62299 Loop time of 199.312 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.364 hours/ns, 5.017 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.78 | 198.78 | 198.78 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11755 | 0.11755 | 0.11755 | 0.0 | 0.06 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33945 | 0.33945 | 0.33945 | 0.0 | 0.17 Other | | 0.07953 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161775 ave 161775 max 161775 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323550 ave 323550 max 323550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323550 Ave neighs/atom = 80.8875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.59431865221, Press = -3.77889105399475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13100.988 -13100.988 -13253.37 -13253.37 294.79307 294.79307 67307.759 67307.759 -315.62299 -315.62299 25000 -13105.889 -13105.889 -13258.344 -13258.344 294.93388 294.93388 67338.44 67338.44 -946.92357 -946.92357 Loop time of 208.222 on 1 procs for 1000 steps with 4000 atoms Performance: 0.415 ns/day, 57.840 hours/ns, 4.803 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 207.64 | 207.64 | 207.64 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18113 | 0.18113 | 0.18113 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35902 | 0.35902 | 0.35902 | 0.0 | 0.17 Other | | 0.03961 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161593 ave 161593 max 161593 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323186 ave 323186 max 323186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323186 Ave neighs/atom = 80.7965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.606248785097, Press = -3.01098622219481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13105.889 -13105.889 -13258.344 -13258.344 294.93388 294.93388 67338.44 67338.44 -946.92357 -946.92357 26000 -13106.023 -13106.023 -13258.254 -13258.254 294.50174 294.50174 67309.681 67309.681 -588.68645 -588.68645 Loop time of 188.928 on 1 procs for 1000 steps with 4000 atoms Performance: 0.457 ns/day, 52.480 hours/ns, 5.293 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.29 | 188.29 | 188.29 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11829 | 0.11829 | 0.11829 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45631 | 0.45631 | 0.45631 | 0.0 | 0.24 Other | | 0.05925 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161503 ave 161503 max 161503 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323006 ave 323006 max 323006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323006 Ave neighs/atom = 80.7515 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.640782140826, Press = -1.24321214859889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13106.023 -13106.023 -13258.254 -13258.254 294.50174 294.50174 67309.681 67309.681 -588.68645 -588.68645 27000 -13104.188 -13104.188 -13256.191 -13256.191 294.0613 294.0613 67303.694 67303.694 -448.85998 -448.85998 Loop time of 173.905 on 1 procs for 1000 steps with 4000 atoms Performance: 0.497 ns/day, 48.307 hours/ns, 5.750 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.47 | 173.47 | 173.47 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058192 | 0.058192 | 0.058192 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33815 | 0.33815 | 0.33815 | 0.0 | 0.19 Other | | 0.03946 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161655 ave 161655 max 161655 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323310 ave 323310 max 323310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323310 Ave neighs/atom = 80.8275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.659723605089, Press = -0.934510803775971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13104.188 -13104.188 -13256.191 -13256.191 294.0613 294.0613 67303.694 67303.694 -448.85998 -448.85998 28000 -13106.523 -13106.523 -13257.819 -13257.819 292.69206 292.69206 67310.158 67310.158 -616.37953 -616.37953 Loop time of 167.752 on 1 procs for 1000 steps with 4000 atoms Performance: 0.515 ns/day, 46.598 hours/ns, 5.961 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.37 | 167.37 | 167.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058588 | 0.058588 | 0.058588 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30027 | 0.30027 | 0.30027 | 0.0 | 0.18 Other | | 0.01954 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161591 ave 161591 max 161591 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323182 ave 323182 max 323182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323182 Ave neighs/atom = 80.7955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.743276071305, Press = -0.637261402134968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13106.523 -13106.523 -13257.819 -13257.819 292.69206 292.69206 67310.158 67310.158 -616.37953 -616.37953 29000 -13103.672 -13103.672 -13255.672 -13255.672 294.05455 294.05455 67367.19 67367.19 -1154.2341 -1154.2341 Loop time of 173.478 on 1 procs for 1000 steps with 4000 atoms Performance: 0.498 ns/day, 48.188 hours/ns, 5.764 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.91 | 172.91 | 172.91 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079454 | 0.079454 | 0.079454 | 0.0 | 0.05 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.44992 | 0.44992 | 0.44992 | 0.0 | 0.26 Other | | 0.03945 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161566 ave 161566 max 161566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323132 ave 323132 max 323132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323132 Ave neighs/atom = 80.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.769210508989, Press = 0.25652217222291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13103.672 -13103.672 -13255.672 -13255.672 294.05455 294.05455 67367.19 67367.19 -1154.2341 -1154.2341 30000 -13107.693 -13107.693 -13258.627 -13258.627 291.99232 291.99232 67354.165 67354.165 -1161.851 -1161.851 Loop time of 160.568 on 1 procs for 1000 steps with 4000 atoms Performance: 0.538 ns/day, 44.602 hours/ns, 6.228 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 160.22 | 160.22 | 160.22 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057911 | 0.057911 | 0.057911 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24856 | 0.24856 | 0.24856 | 0.0 | 0.15 Other | | 0.03958 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161562 ave 161562 max 161562 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323124 ave 323124 max 323124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323124 Ave neighs/atom = 80.781 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868082663047, Press = 1.04407490240069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13107.693 -13107.693 -13258.627 -13258.627 291.99232 291.99232 67354.165 67354.165 -1161.851 -1161.851 31000 -13104.528 -13104.528 -13254.588 -13254.588 290.30012 290.30012 67288.647 67288.647 -164.99426 -164.99426 Loop time of 143.771 on 1 procs for 1000 steps with 4000 atoms Performance: 0.601 ns/day, 39.937 hours/ns, 6.955 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.46 | 143.46 | 143.46 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058257 | 0.058257 | 0.058257 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21859 | 0.21859 | 0.21859 | 0.0 | 0.15 Other | | 0.03936 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161550 ave 161550 max 161550 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323100 ave 323100 max 323100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323100 Ave neighs/atom = 80.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.864386780357, Press = 0.668547404941752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13104.528 -13104.528 -13254.588 -13254.588 290.30012 290.30012 67288.647 67288.647 -164.99426 -164.99426 32000 -13107.924 -13107.924 -13258.091 -13258.091 290.50806 290.50806 67247.194 67247.194 85.177315 85.177315 Loop time of 146.241 on 1 procs for 1000 steps with 4000 atoms Performance: 0.591 ns/day, 40.622 hours/ns, 6.838 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 145.7 | 145.7 | 145.7 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058329 | 0.058329 | 0.058329 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46241 | 0.46241 | 0.46241 | 0.0 | 0.32 Other | | 0.01957 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161670 ave 161670 max 161670 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323340 ave 323340 max 323340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323340 Ave neighs/atom = 80.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.802182497685, Press = 0.443515516756416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13107.924 -13107.924 -13258.091 -13258.091 290.50806 290.50806 67247.194 67247.194 85.177315 85.177315 33000 -13108.507 -13108.507 -13257.622 -13257.622 288.47372 288.47372 67216.819 67216.819 474.57565 474.57565 Loop time of 147.931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.584 ns/day, 41.092 hours/ns, 6.760 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.53 | 147.53 | 147.53 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039914 | 0.039914 | 0.039914 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32055 | 0.32055 | 0.32055 | 0.0 | 0.22 Other | | 0.03965 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161654 ave 161654 max 161654 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323308 ave 323308 max 323308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323308 Ave neighs/atom = 80.827 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.803896210222, Press = 0.336919102655248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13108.507 -13108.507 -13257.622 -13257.622 288.47372 288.47372 67216.819 67216.819 474.57565 474.57565 34000 -13102.643 -13102.643 -13257.782 -13257.782 300.12517 300.12517 67179.056 67179.056 989.83047 989.83047 Loop time of 138.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.623 ns/day, 38.545 hours/ns, 7.207 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.34 | 138.34 | 138.34 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060668 | 0.060668 | 0.060668 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30327 | 0.30327 | 0.30327 | 0.0 | 0.22 Other | | 0.06006 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161706 ave 161706 max 161706 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323412 ave 323412 max 323412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323412 Ave neighs/atom = 80.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.819806159143, Press = 0.264037553485965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13102.643 -13102.643 -13257.782 -13257.782 300.12517 300.12517 67179.056 67179.056 989.83047 989.83047 35000 -13106.366 -13106.366 -13258.923 -13258.923 295.13186 295.13186 67114.997 67114.997 1694.5485 1694.5485 Loop time of 130.888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.660 ns/day, 36.358 hours/ns, 7.640 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.57 | 130.57 | 130.57 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039821 | 0.039821 | 0.039821 | 0.0 | 0.03 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.22262 | 0.22262 | 0.22262 | 0.0 | 0.17 Other | | 0.0599 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161786 ave 161786 max 161786 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323572 ave 323572 max 323572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323572 Ave neighs/atom = 80.893 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848207397288, Press = -0.125943516693724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13106.366 -13106.366 -13258.923 -13258.923 295.13186 295.13186 67114.997 67114.997 1694.5485 1694.5485 36000 -13107.334 -13107.334 -13257.517 -13257.517 290.54009 290.54009 67162.51 67162.51 1127.3602 1127.3602 Loop time of 112.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.275 hours/ns, 8.882 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.18 | 112.18 | 112.18 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058563 | 0.058563 | 0.058563 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33693 | 0.33693 | 0.33693 | 0.0 | 0.30 Other | | 0.01956 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161872 ave 161872 max 161872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323744 ave 323744 max 323744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323744 Ave neighs/atom = 80.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912457713387, Press = -0.718394122115432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13107.334 -13107.334 -13257.517 -13257.517 290.54009 290.54009 67162.51 67162.51 1127.3602 1127.3602 37000 -13105.05 -13105.05 -13260.078 -13260.078 299.91295 299.91295 67229.733 67229.733 316.66359 316.66359 Loop time of 129.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.669 ns/day, 35.885 hours/ns, 7.741 timesteps/s 59.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.84 | 128.84 | 128.84 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058921 | 0.058921 | 0.058921 | 0.0 | 0.05 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2629 | 0.2629 | 0.2629 | 0.0 | 0.20 Other | | 0.01981 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161850 ave 161850 max 161850 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323700 ave 323700 max 323700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323700 Ave neighs/atom = 80.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.948729322722, Press = -0.644436106561292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13105.05 -13105.05 -13260.078 -13260.078 299.91295 299.91295 67229.733 67229.733 316.66359 316.66359 38000 -13109.199 -13109.199 -13260.124 -13260.124 291.97422 291.97422 67230.524 67230.524 218.32742 218.32742 Loop time of 122.83 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.119 hours/ns, 8.141 timesteps/s 62.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.59 | 122.59 | 122.59 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039082 | 0.039082 | 0.039082 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18186 | 0.18186 | 0.18186 | 0.0 | 0.15 Other | | 0.01986 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161718 ave 161718 max 161718 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323436 ave 323436 max 323436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323436 Ave neighs/atom = 80.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.993004148075, Press = -0.555863062654996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13109.199 -13109.199 -13260.124 -13260.124 291.97422 291.97422 67230.524 67230.524 218.32742 218.32742 39000 -13106.091 -13106.091 -13258.834 -13258.834 295.49168 295.49168 67222.667 67222.667 410.09521 410.09521 Loop time of 118.919 on 1 procs for 1000 steps with 4000 atoms Performance: 0.727 ns/day, 33.033 hours/ns, 8.409 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.52 | 118.52 | 118.52 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098786 | 0.098786 | 0.098786 | 0.0 | 0.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.26123 | 0.26123 | 0.26123 | 0.0 | 0.22 Other | | 0.03979 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161673 ave 161673 max 161673 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323346 ave 323346 max 323346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323346 Ave neighs/atom = 80.8365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.018823665347, Press = -0.720990361107605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13106.091 -13106.091 -13258.834 -13258.834 295.49168 295.49168 67222.667 67222.667 410.09521 410.09521 40000 -13102.416 -13102.416 -13256.751 -13256.751 298.57198 298.57198 67233.127 67233.127 401.72781 401.72781 Loop time of 95.2466 on 1 procs for 1000 steps with 4000 atoms Performance: 0.907 ns/day, 26.457 hours/ns, 10.499 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.988 | 94.988 | 94.988 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038751 | 0.038751 | 0.038751 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20053 | 0.20053 | 0.20053 | 0.0 | 0.21 Other | | 0.01956 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161776 ave 161776 max 161776 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323552 ave 323552 max 323552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323552 Ave neighs/atom = 80.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.005545323447, Press = -1.61300141601279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13102.416 -13102.416 -13256.751 -13256.751 298.57198 298.57198 67233.127 67233.127 401.72781 401.72781 41000 -13107.968 -13107.968 -13259.456 -13259.456 293.06251 293.06251 67263.94 67263.94 -108.81402 -108.81402 Loop time of 118.936 on 1 procs for 1000 steps with 4000 atoms Performance: 0.726 ns/day, 33.038 hours/ns, 8.408 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.63 | 118.63 | 118.63 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038839 | 0.038839 | 0.038839 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22349 | 0.22349 | 0.22349 | 0.0 | 0.19 Other | | 0.03965 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161688 ave 161688 max 161688 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323376 ave 323376 max 323376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323376 Ave neighs/atom = 80.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.002392958564, Press = -1.51885575612196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13107.968 -13107.968 -13259.456 -13259.456 293.06251 293.06251 67263.94 67263.94 -108.81402 -108.81402 42000 -13104.988 -13104.988 -13254.92 -13254.92 290.05294 290.05294 67292.179 67292.179 -209.43926 -209.43926 Loop time of 137.565 on 1 procs for 1000 steps with 4000 atoms Performance: 0.628 ns/day, 38.213 hours/ns, 7.269 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.29 | 137.29 | 137.29 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039211 | 0.039211 | 0.039211 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21252 | 0.21252 | 0.21252 | 0.0 | 0.15 Other | | 0.01987 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161656 ave 161656 max 161656 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323312 ave 323312 max 323312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323312 Ave neighs/atom = 80.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.018639563845, Press = -0.959546839413074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13104.988 -13104.988 -13254.92 -13254.92 290.05294 290.05294 67292.179 67292.179 -209.43926 -209.43926 43000 -13106.909 -13106.909 -13258.93 -13258.93 294.09576 294.09576 67292.604 67292.604 -407.65058 -407.65058 Loop time of 174.958 on 1 procs for 1000 steps with 4000 atoms Performance: 0.494 ns/day, 48.599 hours/ns, 5.716 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 174.56 | 174.56 | 174.56 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079567 | 0.079567 | 0.079567 | 0.0 | 0.05 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.27582 | 0.27582 | 0.27582 | 0.0 | 0.16 Other | | 0.03981 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161604 ave 161604 max 161604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323208 ave 323208 max 323208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323208 Ave neighs/atom = 80.802 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.028439538029, Press = -0.691402794091531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13106.909 -13106.909 -13258.93 -13258.93 294.09576 294.09576 67292.604 67292.604 -407.65058 -407.65058 44000 -13106.318 -13106.318 -13258.834 -13258.834 295.05375 295.05375 67299.934 67299.934 -478.68544 -478.68544 Loop time of 144.663 on 1 procs for 1000 steps with 4000 atoms Performance: 0.597 ns/day, 40.184 hours/ns, 6.913 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.3 | 144.3 | 144.3 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039537 | 0.039537 | 0.039537 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28341 | 0.28341 | 0.28341 | 0.0 | 0.20 Other | | 0.03999 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161612 ave 161612 max 161612 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323224 ave 323224 max 323224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323224 Ave neighs/atom = 80.806 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.074439687247, Press = -0.647489622675435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13106.318 -13106.318 -13258.834 -13258.834 295.05375 295.05375 67299.934 67299.934 -478.68544 -478.68544 45000 -13104.081 -13104.081 -13256.397 -13256.397 294.66473 294.66473 67300.08 67300.08 -382.32982 -382.32982 Loop time of 111.337 on 1 procs for 1000 steps with 4000 atoms Performance: 0.776 ns/day, 30.927 hours/ns, 8.982 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.91 | 110.91 | 110.91 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16519 | 0.16519 | 0.16519 | 0.0 | 0.15 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24193 | 0.24193 | 0.24193 | 0.0 | 0.22 Other | | 0.01962 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161583 ave 161583 max 161583 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323166 ave 323166 max 323166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323166 Ave neighs/atom = 80.7915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.058310923979, Press = -0.403557329083194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13104.081 -13104.081 -13256.397 -13256.397 294.66473 294.66473 67300.08 67300.08 -382.32982 -382.32982 46000 -13109.933 -13109.933 -13258.105 -13258.105 286.65039 286.65039 67274.159 67274.159 -232.88295 -232.88295 Loop time of 128.497 on 1 procs for 1000 steps with 4000 atoms Performance: 0.672 ns/day, 35.694 hours/ns, 7.782 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.07 | 128.07 | 128.07 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059813 | 0.059813 | 0.059813 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.32242 | 0.32242 | 0.32242 | 0.0 | 0.25 Other | | 0.04019 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161581 ave 161581 max 161581 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323162 ave 323162 max 323162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323162 Ave neighs/atom = 80.7905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.036431045812, Press = -0.283618359509518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.15 | 15.15 | 15.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13109.933 -13109.933 -13258.105 -13258.105 286.65039 286.65039 67274.159 67274.159 -232.88295 -232.88295 47000 -13102.991 -13102.991 -13257.488 -13257.488 298.88484 298.88484 67284.648 67284.648 -183.642 -183.642 Loop time of 131.303 on 1 procs for 1000 steps with 4000 atoms Performance: 0.658 ns/day, 36.473 hours/ns, 7.616 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 130.85 | 130.85 | 130.85 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1199 | 0.1199 | 0.1199 | 0.0 | 0.09 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31383 | 0.31383 | 0.31383 | 0.0 | 0.24 Other | | 0.01983 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 161618 ave 161618 max 161618 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323236 ave 323236 max 323236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323236 Ave neighs/atom = 80.809 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 67259.0815773986 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0