# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619543239474297*${_u_distance} variable latticeconst_converted equal 3.619543239474297*1 lattice fcc ${latticeconst_converted} lattice fcc 3.6195432394743 Lattice spacing in x,y,z = 3.61954 3.61954 3.61954 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.1954 36.1954 36.1954) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000344992 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style bop pair_coeff * * ./SM_566399258279_000-files/b'AlCu.bop.table' Cu Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 Reading potential file ./SM_566399258279_000-files/b'AlCu.bop.table' with DATE: 2015-07-06 comm_modify cutoff 12.7 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 47419.9735477295 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*1*${_u_distance}) variable V0_metal equal 47419.9735477295/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47419.9735477295*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47419.9735477295 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6.9 ghost atom cutoff = 12.7 binsize = 3.45, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair bop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.05 | 18.05 | 18.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13741.424 -13741.424 -13892.957 -13892.957 293.15 293.15 47419.974 47419.974 -1549.5804 -1549.5804 1000 -13579.957 -13579.957 -13738.758 -13738.758 307.21144 307.21144 47466.551 47466.551 570.09803 570.09803 Loop time of 582.854 on 1 procs for 1000 steps with 4000 atoms Performance: 0.148 ns/day, 161.904 hours/ns, 1.716 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 582.36 | 582.36 | 582.36 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18405 | 0.18405 | 0.18405 | 0.0 | 0.03 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24267 | 0.24267 | 0.24267 | 0.0 | 0.04 Other | | 0.06657 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17437 ave 17437 max 17437 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13579.957 -13579.957 -13738.758 -13738.758 307.21144 307.21144 47466.551 47466.551 570.09803 570.09803 2000 -13590.862 -13590.862 -13740.512 -13740.512 289.50693 289.50693 47470.156 47470.156 331.79019 331.79019 Loop time of 607.789 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.830 hours/ns, 1.645 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 607.04 | 607.04 | 607.04 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25662 | 0.25662 | 0.25662 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.4505 | 0.4505 | 0.4505 | 0.0 | 0.07 Other | | 0.0458 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16267 ave 16267 max 16267 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513338 ave 513338 max 513338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513338 Ave neighs/atom = 128.334 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13590.862 -13590.862 -13740.512 -13740.512 289.50693 289.50693 47470.156 47470.156 331.79019 331.79019 3000 -13584.446 -13584.446 -13741.858 -13741.858 304.52318 304.52318 47497.706 47497.706 -346.80961 -346.80961 Loop time of 606.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 168.411 hours/ns, 1.649 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 605.75 | 605.75 | 605.75 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16597 | 0.16597 | 0.16597 | 0.0 | 0.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.27719 | 0.27719 | 0.27719 | 0.0 | 0.05 Other | | 0.08567 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16129 ave 16129 max 16129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512198 ave 512198 max 512198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512198 Ave neighs/atom = 128.049 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13584.446 -13584.446 -13741.858 -13741.858 304.52318 304.52318 47497.706 47497.706 -346.80961 -346.80961 4000 -13589.493 -13589.493 -13738.253 -13738.253 287.78545 287.78545 47473.533 47473.533 169.74435 169.74435 Loop time of 606.719 on 1 procs for 1000 steps with 4000 atoms Performance: 0.142 ns/day, 168.533 hours/ns, 1.648 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 606.11 | 606.11 | 606.11 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24505 | 0.24505 | 0.24505 | 0.0 | 0.04 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.33666 | 0.33666 | 0.33666 | 0.0 | 0.06 Other | | 0.02566 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16124 ave 16124 max 16124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512818 ave 512818 max 512818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512818 Ave neighs/atom = 128.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13589.493 -13589.493 -13738.253 -13738.253 287.78545 287.78545 47473.533 47473.533 169.74435 169.74435 5000 -13586.438 -13586.438 -13737.376 -13737.376 291.99965 291.99965 47499.615 47499.615 -501.53683 -501.53683 Loop time of 687.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.883 hours/ns, 1.455 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 686.48 | 686.48 | 686.48 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26417 | 0.26417 | 0.26417 | 0.0 | 0.04 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.39086 | 0.39086 | 0.39086 | 0.0 | 0.06 Other | | 0.04551 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15982 ave 15982 max 15982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512728 ave 512728 max 512728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512728 Ave neighs/atom = 128.182 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.928862320933, Press = 97.4646595760831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13586.438 -13586.438 -13737.376 -13737.376 291.99965 291.99965 47499.615 47499.615 -501.53683 -501.53683 6000 -13585.061 -13585.061 -13737.652 -13737.652 295.19752 295.19752 47441.974 47441.974 1278.4612 1278.4612 Loop time of 670.855 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.349 hours/ns, 1.491 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 670.23 | 670.23 | 670.23 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20468 | 0.20468 | 0.20468 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37618 | 0.37618 | 0.37618 | 0.0 | 0.06 Other | | 0.04537 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16133 ave 16133 max 16133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511964 ave 511964 max 511964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511964 Ave neighs/atom = 127.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.588086923775, Press = 38.2861933952757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13585.061 -13585.061 -13737.652 -13737.652 295.19752 295.19752 47441.974 47441.974 1278.4612 1278.4612 7000 -13590.077 -13590.077 -13740.809 -13740.809 291.60188 291.60188 47508.863 47508.863 -827.77428 -827.77428 Loop time of 663.559 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.322 hours/ns, 1.507 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 662.93 | 662.93 | 662.93 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22618 | 0.22618 | 0.22618 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34138 | 0.34138 | 0.34138 | 0.0 | 0.05 Other | | 0.06546 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16230 ave 16230 max 16230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513274 ave 513274 max 513274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513274 Ave neighs/atom = 128.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.212595421831, Press = -23.9411688789186 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13590.077 -13590.077 -13740.809 -13740.809 291.60188 291.60188 47508.863 47508.863 -827.77428 -827.77428 8000 -13586.627 -13586.627 -13737.164 -13737.164 291.22394 291.22394 47499.058 47499.058 -411.78701 -411.78701 Loop time of 656.821 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.450 hours/ns, 1.522 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 656.15 | 656.15 | 656.15 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19446 | 0.19446 | 0.19446 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.43275 | 0.43275 | 0.43275 | 0.0 | 0.07 Other | | 0.04524 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16082 ave 16082 max 16082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512616 ave 512616 max 512616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512616 Ave neighs/atom = 128.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.225709402219, Press = 18.0114001987195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13586.627 -13586.627 -13737.164 -13737.164 291.22394 291.22394 47499.058 47499.058 -411.78701 -411.78701 9000 -13584.204 -13584.204 -13737.393 -13737.393 296.3533 296.3533 47459.273 47459.273 786.61868 786.61868 Loop time of 765.183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.113 ns/day, 212.551 hours/ns, 1.307 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 764.51 | 764.51 | 764.51 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26565 | 0.26565 | 0.26565 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34116 | 0.34116 | 0.34116 | 0.0 | 0.04 Other | | 0.0654 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15965 ave 15965 max 15965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511798 ave 511798 max 511798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511798 Ave neighs/atom = 127.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.01094799499, Press = -3.17730272028352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13584.204 -13584.204 -13737.393 -13737.393 296.3533 296.3533 47459.273 47459.273 786.61868 786.61868 10000 -13586.718 -13586.718 -13738.926 -13738.926 294.45663 294.45663 47503.498 47503.498 -595.9855 -595.9855 Loop time of 820.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.105 ns/day, 227.889 hours/ns, 1.219 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 819.46 | 819.46 | 819.46 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37113 | 0.37113 | 0.37113 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.45883 | 0.45883 | 0.45883 | 0.0 | 0.06 Other | | 0.1054 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16112 ave 16112 max 16112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513122 ave 513122 max 513122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513122 Ave neighs/atom = 128.28 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.913663377473, Press = 2.91374195418314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13586.718 -13586.718 -13738.926 -13738.926 294.45663 294.45663 47503.498 47503.498 -595.9855 -595.9855 11000 -13588.617 -13588.617 -13740.66 -13740.66 294.13781 294.13781 47458.377 47458.377 675.37022 675.37022 Loop time of 787.49 on 1 procs for 1000 steps with 4000 atoms Performance: 0.110 ns/day, 218.747 hours/ns, 1.270 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 786.69 | 786.69 | 786.69 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29589 | 0.29589 | 0.29589 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46234 | 0.46234 | 0.46234 | 0.0 | 0.06 Other | | 0.04538 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16163 ave 16163 max 16163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512142 ave 512142 max 512142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512142 Ave neighs/atom = 128.036 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.70224332977, Press = 2.30569099957901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13588.617 -13588.617 -13740.66 -13740.66 294.13781 294.13781 47458.377 47458.377 675.37022 675.37022 12000 -13591.543 -13591.543 -13743.444 -13743.444 293.86178 293.86178 47499.463 47499.463 -560.23021 -560.23021 Loop time of 757.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.114 ns/day, 210.306 hours/ns, 1.321 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 756.41 | 756.41 | 756.41 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21457 | 0.21457 | 0.21457 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.4508 | 0.4508 | 0.4508 | 0.0 | 0.06 Other | | 0.02521 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16138 ave 16138 max 16138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513696 ave 513696 max 513696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513696 Ave neighs/atom = 128.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.870023524767, Press = -1.17814862205361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13591.543 -13591.543 -13743.444 -13743.444 293.86178 293.86178 47499.463 47499.463 -560.23021 -560.23021 13000 -13586.509 -13586.509 -13737.205 -13737.205 291.53193 291.53193 47472.446 47472.446 319.36736 319.36736 Loop time of 676.635 on 1 procs for 1000 steps with 4000 atoms Performance: 0.128 ns/day, 187.954 hours/ns, 1.478 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 675.96 | 675.96 | 675.96 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20348 | 0.20348 | 0.20348 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42645 | 0.42645 | 0.42645 | 0.0 | 0.06 Other | | 0.045 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16055 ave 16055 max 16055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512740 ave 512740 max 512740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512740 Ave neighs/atom = 128.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.819569293509, Press = 6.93865490478502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13586.509 -13586.509 -13737.205 -13737.205 291.53193 291.53193 47472.446 47472.446 319.36736 319.36736 14000 -13582.439 -13582.439 -13737.194 -13737.194 299.38309 299.38309 47448.812 47448.812 1178.3151 1178.3151 Loop time of 644.521 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.034 hours/ns, 1.552 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 643.86 | 643.86 | 643.86 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25916 | 0.25916 | 0.25916 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33659 | 0.33659 | 0.33659 | 0.0 | 0.05 Other | | 0.06547 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16037 ave 16037 max 16037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512374 ave 512374 max 512374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512374 Ave neighs/atom = 128.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912975738191, Press = -5.85723262196203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13582.439 -13582.439 -13737.194 -13737.194 299.38309 299.38309 47448.812 47448.812 1178.3151 1178.3151 15000 -13589.242 -13589.242 -13739.285 -13739.285 290.26694 290.26694 47530.301 47530.301 -1447.3677 -1447.3677 Loop time of 587.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.147 ns/day, 163.057 hours/ns, 1.704 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 586.32 | 586.32 | 586.32 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22642 | 0.22642 | 0.22642 | 0.0 | 0.04 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.43263 | 0.43263 | 0.43263 | 0.0 | 0.07 Other | | 0.02586 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16154 ave 16154 max 16154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512968 ave 512968 max 512968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512968 Ave neighs/atom = 128.242 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.091936173156, Press = 3.14716564723188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13589.242 -13589.242 -13739.285 -13739.285 290.26694 290.26694 47530.301 47530.301 -1447.3677 -1447.3677 16000 -13590.053 -13590.053 -13740.08 -13740.08 290.23702 290.23702 47447.288 47447.288 987.22176 987.22176 Loop time of 663.723 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.368 hours/ns, 1.507 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 663.13 | 663.13 | 663.13 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18562 | 0.18562 | 0.18562 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3039 | 0.3039 | 0.3039 | 0.0 | 0.05 Other | | 0.1055 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16125 ave 16125 max 16125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511812 ave 511812 max 511812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511812 Ave neighs/atom = 127.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.109618503744, Press = 1.0082901439192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13590.053 -13590.053 -13740.08 -13740.08 290.23702 290.23702 47447.288 47447.288 987.22176 987.22176 17000 -13588.724 -13588.724 -13738.434 -13738.434 289.62314 289.62314 47509.113 47509.113 -858.91985 -858.91985 Loop time of 672.229 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 186.730 hours/ns, 1.488 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 671.51 | 671.51 | 671.51 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28647 | 0.28647 | 0.28647 | 0.0 | 0.04 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.34216 | 0.34216 | 0.34216 | 0.0 | 0.05 Other | | 0.08557 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16245 ave 16245 max 16245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513754 ave 513754 max 513754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513754 Ave neighs/atom = 128.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.126088705433, Press = -0.778119692228034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13588.724 -13588.724 -13738.434 -13738.434 289.62314 289.62314 47509.113 47509.113 -858.91985 -858.91985 18000 -13585.006 -13585.006 -13737.682 -13737.682 295.36152 295.36152 47474.052 47474.052 324.58954 324.58954 Loop time of 602.838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 167.455 hours/ns, 1.659 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 602.15 | 602.15 | 602.15 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26679 | 0.26679 | 0.26679 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.37344 | 0.37344 | 0.37344 | 0.0 | 0.06 Other | | 0.04579 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16084 ave 16084 max 16084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512070 ave 512070 max 512070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512070 Ave neighs/atom = 128.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.089859879681, Press = 3.27591588292351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13585.006 -13585.006 -13737.682 -13737.682 295.36152 295.36152 47474.052 47474.052 324.58954 324.58954 19000 -13588.996 -13588.996 -13739.496 -13739.496 291.15136 291.15136 47459.075 47459.075 649.82028 649.82028 Loop time of 746.633 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 207.398 hours/ns, 1.339 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 745.95 | 745.95 | 745.95 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25555 | 0.25555 | 0.25555 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4035 | 0.4035 | 0.4035 | 0.0 | 0.05 Other | | 0.02633 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15933 ave 15933 max 15933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512076 ave 512076 max 512076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512076 Ave neighs/atom = 128.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.097005426915, Press = -3.22538455340535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13588.996 -13588.996 -13739.496 -13739.496 291.15136 291.15136 47459.075 47459.075 649.82028 649.82028 20000 -13580.808 -13580.808 -13734.56 -13734.56 297.44398 297.44398 47608.258 47608.258 -3565.0669 -3565.0669 Loop time of 657.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.131 ns/day, 182.650 hours/ns, 1.521 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 656.95 | 656.95 | 656.95 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2167 | 0.2167 | 0.2167 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.29299 | 0.29299 | 0.29299 | 0.0 | 0.04 Other | | 0.08555 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16216 ave 16216 max 16216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512700 ave 512700 max 512700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512700 Ave neighs/atom = 128.175 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.130320674554, Press = 5.65407001054761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13580.808 -13580.808 -13734.56 -13734.56 297.44398 297.44398 47608.258 47608.258 -3565.0669 -3565.0669 21000 -13588.1 -13588.1 -13740.123 -13740.123 294.09954 294.09954 47417.904 47417.904 1937.9562 1937.9562 Loop time of 572.38 on 1 procs for 1000 steps with 4000 atoms Performance: 0.151 ns/day, 158.994 hours/ns, 1.747 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 571.7 | 571.7 | 571.7 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22841 | 0.22841 | 0.22841 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.36621 | 0.36621 | 0.36621 | 0.0 | 0.06 Other | | 0.08538 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16058 ave 16058 max 16058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 509578 ave 509578 max 509578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 509578 Ave neighs/atom = 127.394 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.248116480993, Press = 0.914468944599662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13588.1 -13588.1 -13740.123 -13740.123 294.09954 294.09954 47417.904 47417.904 1937.9562 1937.9562 22000 -13583.471 -13583.471 -13737.194 -13737.194 297.38836 297.38836 47518.929 47518.929 -1011.2911 -1011.2911 Loop time of 754.304 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 209.529 hours/ns, 1.326 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 753.28 | 753.28 | 753.28 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31789 | 0.31789 | 0.31789 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.62407 | 0.62407 | 0.62407 | 0.0 | 0.08 Other | | 0.08591 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16247 ave 16247 max 16247 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513830 ave 513830 max 513830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513830 Ave neighs/atom = 128.458 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.320421114473, Press = -0.591705791218587 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13583.471 -13583.471 -13737.194 -13737.194 297.38836 297.38836 47518.929 47518.929 -1011.2911 -1011.2911 23000 -13588.921 -13588.921 -13740.507 -13740.507 293.2534 293.2534 47472.627 47472.627 240.79759 240.79759 Loop time of 839.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.103 ns/day, 233.056 hours/ns, 1.192 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 838.17 | 838.17 | 838.17 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2337 | 0.2337 | 0.2337 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.55452 | 0.55452 | 0.55452 | 0.0 | 0.07 Other | | 0.04576 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15937 ave 15937 max 15937 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511550 ave 511550 max 511550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511550 Ave neighs/atom = 127.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.369449403812, Press = 2.13380637794158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13588.921 -13588.921 -13740.507 -13740.507 293.2534 293.2534 47472.627 47472.627 240.79759 240.79759 24000 -13585.062 -13585.062 -13738.807 -13738.807 297.4298 297.4298 47472.081 47472.081 359.78126 359.78126 Loop time of 852.255 on 1 procs for 1000 steps with 4000 atoms Performance: 0.101 ns/day, 236.737 hours/ns, 1.173 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 851.59 | 851.59 | 851.59 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25788 | 0.25788 | 0.25788 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33433 | 0.33433 | 0.33433 | 0.0 | 0.04 Other | | 0.07592 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16011 ave 16011 max 16011 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512514 ave 512514 max 512514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512514 Ave neighs/atom = 128.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.427171991823, Press = -0.632863137053429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13585.062 -13585.062 -13738.807 -13738.807 297.4298 297.4298 47472.081 47472.081 359.78126 359.78126 25000 -13587.716 -13587.716 -13739.127 -13739.127 292.91452 292.91452 47527.721 47527.721 -1340.8704 -1340.8704 Loop time of 732.454 on 1 procs for 1000 steps with 4000 atoms Performance: 0.118 ns/day, 203.459 hours/ns, 1.365 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 731.72 | 731.72 | 731.72 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27784 | 0.27784 | 0.27784 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41468 | 0.41468 | 0.41468 | 0.0 | 0.06 Other | | 0.04607 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16204 ave 16204 max 16204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512554 ave 512554 max 512554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512554 Ave neighs/atom = 128.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.437937921744, Press = 1.880691918996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13587.716 -13587.716 -13739.127 -13739.127 292.91452 292.91452 47527.721 47527.721 -1340.8704 -1340.8704 26000 -13590.328 -13590.328 -13738.883 -13738.883 287.39019 287.39019 47382.119 47382.119 2906.7695 2906.7695 Loop time of 741.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.098 hours/ns, 1.348 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 741.24 | 741.24 | 741.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15643 | 0.15643 | 0.15643 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.52609 | 0.52609 | 0.52609 | 0.0 | 0.07 Other | | 0.02625 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15964 ave 15964 max 15964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511040 ave 511040 max 511040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511040 Ave neighs/atom = 127.76 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.44538571755, Press = 0.687157587550106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13590.328 -13590.328 -13738.883 -13738.883 287.39019 287.39019 47382.119 47382.119 2906.7695 2906.7695 27000 -13586.562 -13586.562 -13735.978 -13735.978 289.05564 289.05564 47536.082 47536.082 -1640.1693 -1640.1693 Loop time of 709.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 197.089 hours/ns, 1.409 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 708.76 | 708.76 | 708.76 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27807 | 0.27807 | 0.27807 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42528 | 0.42528 | 0.42528 | 0.0 | 0.06 Other | | 0.05584 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16279 ave 16279 max 16279 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514528 ave 514528 max 514528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514528 Ave neighs/atom = 128.632 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376055829497, Press = -0.725366867832033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13586.562 -13586.562 -13735.978 -13735.978 289.05564 289.05564 47536.082 47536.082 -1640.1693 -1640.1693 28000 -13587.119 -13587.119 -13739.168 -13739.168 294.14846 294.14846 47466.603 47466.603 436.81484 436.81484 Loop time of 652.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 181.287 hours/ns, 1.532 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 652.07 | 652.07 | 652.07 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17633 | 0.17633 | 0.17633 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.3244 | 0.3244 | 0.3244 | 0.0 | 0.05 Other | | 0.06564 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15900 ave 15900 max 15900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511352 ave 511352 max 511352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511352 Ave neighs/atom = 127.838 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.313325484188, Press = 2.10851763465445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13587.119 -13587.119 -13739.168 -13739.168 294.14846 294.14846 47466.603 47466.603 436.81484 436.81484 29000 -13591.027 -13591.027 -13742.233 -13742.233 292.51873 292.51873 47469.832 47469.832 295.64949 295.64949 Loop time of 627.371 on 1 procs for 1000 steps with 4000 atoms Performance: 0.138 ns/day, 174.270 hours/ns, 1.594 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 626.71 | 626.71 | 626.71 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21701 | 0.21701 | 0.21701 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35427 | 0.35427 | 0.35427 | 0.0 | 0.06 Other | | 0.08597 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16106 ave 16106 max 16106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512222 ave 512222 max 512222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512222 Ave neighs/atom = 128.055 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.32515632521, Press = -0.770544172818898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13591.027 -13591.027 -13742.233 -13742.233 292.51873 292.51873 47469.832 47469.832 295.64949 295.64949 30000 -13585.463 -13585.463 -13738.86 -13738.86 296.75633 296.75633 47517.994 47517.994 -952.22089 -952.22089 Loop time of 543.758 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 151.044 hours/ns, 1.839 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.23 | 543.23 | 543.23 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25719 | 0.25719 | 0.25719 | 0.0 | 0.05 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22374 | 0.22374 | 0.22374 | 0.0 | 0.04 Other | | 0.04584 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16245 ave 16245 max 16245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513294 ave 513294 max 513294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513294 Ave neighs/atom = 128.323 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.309586212359, Press = 1.8647486981072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13585.463 -13585.463 -13738.86 -13738.86 296.75633 296.75633 47517.994 47517.994 -952.22089 -952.22089 31000 -13589.138 -13589.138 -13739.146 -13739.146 290.19981 290.19981 47409.71 47409.71 2122.9437 2122.9437 Loop time of 561.895 on 1 procs for 1000 steps with 4000 atoms Performance: 0.154 ns/day, 156.082 hours/ns, 1.780 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 561.41 | 561.41 | 561.41 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095327 | 0.095327 | 0.095327 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29989 | 0.29989 | 0.29989 | 0.0 | 0.05 Other | | 0.08573 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16068 ave 16068 max 16068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511280 ave 511280 max 511280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511280 Ave neighs/atom = 127.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361518530936, Press = 0.324682378353289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13589.138 -13589.138 -13739.146 -13739.146 290.19981 290.19981 47409.71 47409.71 2122.9437 2122.9437 32000 -13586.908 -13586.908 -13740.383 -13740.383 296.90723 296.90723 47575.992 47575.992 -2758.2556 -2758.2556 Loop time of 662.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 183.958 hours/ns, 1.510 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 661.61 | 661.61 | 661.61 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2478 | 0.2478 | 0.2478 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32928 | 0.32928 | 0.32928 | 0.0 | 0.05 Other | | 0.06582 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16129 ave 16129 max 16129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513496 ave 513496 max 513496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513496 Ave neighs/atom = 128.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347434830733, Press = -0.78660310014654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13586.908 -13586.908 -13740.383 -13740.383 296.90723 296.90723 47575.992 47575.992 -2758.2556 -2758.2556 33000 -13588.889 -13588.889 -13740.127 -13740.127 292.58057 292.58057 47448.36 47448.36 957.15572 957.15572 Loop time of 688.641 on 1 procs for 1000 steps with 4000 atoms Performance: 0.125 ns/day, 191.289 hours/ns, 1.452 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 688.02 | 688.02 | 688.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24602 | 0.24602 | 0.24602 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.34622 | 0.34622 | 0.34622 | 0.0 | 0.05 Other | | 0.02558 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15902 ave 15902 max 15902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511098 ave 511098 max 511098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511098 Ave neighs/atom = 127.775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.271321636224, Press = 2.02273944575089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13588.889 -13588.889 -13740.127 -13740.127 292.58057 292.58057 47448.36 47448.36 957.15572 957.15572 34000 -13591.734 -13591.734 -13742.216 -13742.216 291.1186 291.1186 47474.789 47474.789 143.63538 143.63538 Loop time of 554.384 on 1 procs for 1000 steps with 4000 atoms Performance: 0.156 ns/day, 153.995 hours/ns, 1.804 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 553.86 | 553.86 | 553.86 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19565 | 0.19565 | 0.19565 | 0.0 | 0.04 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.30305 | 0.30305 | 0.30305 | 0.0 | 0.05 Other | | 0.02551 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16161 ave 16161 max 16161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513714 ave 513714 max 513714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513714 Ave neighs/atom = 128.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.274682047086, Press = -0.324501265339571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13591.734 -13591.734 -13742.216 -13742.216 291.1186 291.1186 47474.789 47474.789 143.63538 143.63538 35000 -13582.815 -13582.815 -13736.382 -13736.382 297.08639 297.08639 47502.769 47502.769 -487.41192 -487.41192 Loop time of 544.162 on 1 procs for 1000 steps with 4000 atoms Performance: 0.159 ns/day, 151.156 hours/ns, 1.838 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.57 | 543.57 | 543.57 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2173 | 0.2173 | 0.2173 | 0.0 | 0.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30402 | 0.30402 | 0.30402 | 0.0 | 0.06 Other | | 0.06602 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16140 ave 16140 max 16140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513318 ave 513318 max 513318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513318 Ave neighs/atom = 128.329 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.27508784622, Press = 1.17754192968431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13582.815 -13582.815 -13736.382 -13736.382 297.08639 297.08639 47502.769 47502.769 -487.41192 -487.41192 36000 -13589.403 -13589.403 -13738.703 -13738.703 288.83193 288.83193 47442.571 47442.571 1153.7729 1153.7729 Loop time of 737.591 on 1 procs for 1000 steps with 4000 atoms Performance: 0.117 ns/day, 204.886 hours/ns, 1.356 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 736.76 | 736.76 | 736.76 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13747 | 0.13747 | 0.13747 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.54415 | 0.54415 | 0.54415 | 0.0 | 0.07 Other | | 0.1458 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16091 ave 16091 max 16091 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511594 ave 511594 max 511594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511594 Ave neighs/atom = 127.898 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.325255225279, Press = 0.256096000469454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13589.403 -13589.403 -13738.703 -13738.703 288.83193 288.83193 47442.571 47442.571 1153.7729 1153.7729 37000 -13584.084 -13584.084 -13739.339 -13739.339 300.35286 300.35286 47578.434 47578.434 -2726.5874 -2726.5874 Loop time of 833.963 on 1 procs for 1000 steps with 4000 atoms Performance: 0.104 ns/day, 231.656 hours/ns, 1.199 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 833.28 | 833.28 | 833.28 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2292 | 0.2292 | 0.2292 | 0.0 | 0.03 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.40453 | 0.40453 | 0.40453 | 0.0 | 0.05 Other | | 0.04579 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16130 ave 16130 max 16130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512898 ave 512898 max 512898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512898 Ave neighs/atom = 128.225 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.361768740985, Press = -0.359925239248898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13584.084 -13584.084 -13739.339 -13739.339 300.35286 300.35286 47578.434 47578.434 -2726.5874 -2726.5874 38000 -13584.811 -13584.811 -13737.693 -13737.693 295.75986 295.75986 47437.116 47437.116 1383.6301 1383.6301 Loop time of 743.017 on 1 procs for 1000 steps with 4000 atoms Performance: 0.116 ns/day, 206.394 hours/ns, 1.346 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 742.18 | 742.18 | 742.18 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31772 | 0.31772 | 0.31772 | 0.0 | 0.04 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.44949 | 0.44949 | 0.44949 | 0.0 | 0.06 Other | | 0.06596 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15972 ave 15972 max 15972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 510664 ave 510664 max 510664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 510664 Ave neighs/atom = 127.666 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347490302294, Press = 2.13012469203788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13584.811 -13584.811 -13737.693 -13737.693 295.75986 295.75986 47437.116 47437.116 1383.6301 1383.6301 39000 -13588.394 -13588.394 -13738.235 -13738.235 289.87675 289.87675 47486.293 47486.293 -166.49658 -166.49658 Loop time of 647.061 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 179.739 hours/ns, 1.545 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 646.59 | 646.59 | 646.59 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098588 | 0.098588 | 0.098588 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30324 | 0.30324 | 0.30324 | 0.0 | 0.05 Other | | 0.06613 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16159 ave 16159 max 16159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512818 ave 512818 max 512818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512818 Ave neighs/atom = 128.204 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.39549556484, Press = -0.808268210889129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13588.394 -13588.394 -13738.235 -13738.235 289.87675 289.87675 47486.293 47486.293 -166.49658 -166.49658 40000 -13586.118 -13586.118 -13739.094 -13739.094 295.94409 295.94409 47506.372 47506.372 -668.76962 -668.76962 Loop time of 642.955 on 1 procs for 1000 steps with 4000 atoms Performance: 0.134 ns/day, 178.599 hours/ns, 1.555 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 642.24 | 642.24 | 642.24 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27902 | 0.27902 | 0.27902 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3469 | 0.3469 | 0.3469 | 0.0 | 0.05 Other | | 0.08617 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16076 ave 16076 max 16076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511892 ave 511892 max 511892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511892 Ave neighs/atom = 127.973 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.389726390796, Press = 1.58407666557828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13586.118 -13586.118 -13739.094 -13739.094 295.94409 295.94409 47506.372 47506.372 -668.76962 -668.76962 41000 -13587.123 -13587.123 -13739.011 -13739.011 293.83613 293.83613 47445.643 47445.643 1168.3633 1168.3633 Loop time of 711.642 on 1 procs for 1000 steps with 4000 atoms Performance: 0.121 ns/day, 197.678 hours/ns, 1.405 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 710.97 | 710.97 | 710.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19601 | 0.19601 | 0.19601 | 0.0 | 0.03 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.40613 | 0.40613 | 0.40613 | 0.0 | 0.06 Other | | 0.06595 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16099 ave 16099 max 16099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511734 ave 511734 max 511734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511734 Ave neighs/atom = 127.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.395471012506, Press = 0.208167889769115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13587.123 -13587.123 -13739.011 -13739.011 293.83613 293.83613 47445.643 47445.643 1168.3633 1168.3633 42000 -13583.255 -13583.255 -13736.161 -13736.161 295.80726 295.80726 47512.503 47512.503 -802.35546 -802.35546 Loop time of 688.214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 191.170 hours/ns, 1.453 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 687.51 | 687.51 | 687.51 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13681 | 0.13681 | 0.13681 | 0.0 | 0.02 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.4778 | 0.4778 | 0.4778 | 0.0 | 0.07 Other | | 0.08591 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16065 ave 16065 max 16065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512750 ave 512750 max 512750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512750 Ave neighs/atom = 128.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.435979279528, Press = 0.271350165740707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13583.255 -13583.255 -13736.161 -13736.161 295.80726 295.80726 47512.503 47512.503 -802.35546 -802.35546 43000 -13588.519 -13588.519 -13741.886 -13741.886 296.69861 296.69861 47476.726 47476.726 154.92739 154.92739 Loop time of 678.648 on 1 procs for 1000 steps with 4000 atoms Performance: 0.127 ns/day, 188.513 hours/ns, 1.474 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 677.82 | 677.82 | 677.82 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31651 | 0.31651 | 0.31651 | 0.0 | 0.05 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36711 | 0.36711 | 0.36711 | 0.0 | 0.05 Other | | 0.146 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15993 ave 15993 max 15993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511222 ave 511222 max 511222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511222 Ave neighs/atom = 127.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.470519978626, Press = 0.775122272582396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13588.519 -13588.519 -13741.886 -13741.886 296.69861 296.69861 47476.726 47476.726 154.92739 154.92739 44000 -13584.158 -13584.158 -13739.273 -13739.273 300.08141 300.08141 47487.707 47487.707 -44.291034 -44.291034 Loop time of 668.911 on 1 procs for 1000 steps with 4000 atoms Performance: 0.129 ns/day, 185.809 hours/ns, 1.495 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 668.06 | 668.06 | 668.06 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17652 | 0.17652 | 0.17652 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.57348 | 0.57348 | 0.57348 | 0.0 | 0.09 Other | | 0.09588 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16161 ave 16161 max 16161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512514 ave 512514 max 512514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512514 Ave neighs/atom = 128.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.481962665477, Press = 0.197515883369572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13584.158 -13584.158 -13739.273 -13739.273 300.08141 300.08141 47487.707 47487.707 -44.291034 -44.291034 45000 -13587.451 -13587.451 -13738.824 -13738.824 292.8419 292.8419 47496.625 47496.625 -374.88399 -374.88399 Loop time of 748.962 on 1 procs for 1000 steps with 4000 atoms Performance: 0.115 ns/day, 208.045 hours/ns, 1.335 timesteps/s 37.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 748.21 | 748.21 | 748.21 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21699 | 0.21699 | 0.21699 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46262 | 0.46262 | 0.46262 | 0.0 | 0.06 Other | | 0.07618 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16137 ave 16137 max 16137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511874 ave 511874 max 511874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511874 Ave neighs/atom = 127.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.438771071896, Press = 0.672362821669545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13587.451 -13587.451 -13738.824 -13738.824 292.8419 292.8419 47496.625 47496.625 -374.88399 -374.88399 46000 -13590.069 -13590.069 -13739.383 -13739.383 288.85844 288.85844 47434.743 47434.743 1398.4682 1398.4682 Loop time of 794.356 on 1 procs for 1000 steps with 4000 atoms Performance: 0.109 ns/day, 220.655 hours/ns, 1.259 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 793.64 | 793.64 | 793.64 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21266 | 0.21266 | 0.21266 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39706 | 0.39706 | 0.39706 | 0.0 | 0.05 Other | | 0.1059 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16101 ave 16101 max 16101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512252 ave 512252 max 512252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512252 Ave neighs/atom = 128.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.407289495344, Press = 0.331744078282213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13590.069 -13590.069 -13739.383 -13739.383 288.85844 288.85844 47434.743 47434.743 1398.4682 1398.4682 47000 -13586.752 -13586.752 -13740.335 -13740.335 297.11737 297.11737 47539.585 47539.585 -1613.5669 -1613.5669 Loop time of 706.331 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.203 hours/ns, 1.416 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 705.66 | 705.66 | 705.66 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28615 | 0.28615 | 0.28615 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.33687 | 0.33687 | 0.33687 | 0.0 | 0.05 Other | | 0.04524 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16079 ave 16079 max 16079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513272 ave 513272 max 513272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513272 Ave neighs/atom = 128.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.357111120414, Press = -0.30292037672871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13586.752 -13586.752 -13740.335 -13740.335 297.11737 297.11737 47539.585 47539.585 -1613.5669 -1613.5669 48000 -13590.603 -13590.603 -13739.531 -13739.531 288.11142 288.11142 47455.698 47455.698 744.34835 744.34835 Loop time of 699.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.123 ns/day, 194.409 hours/ns, 1.429 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 699.03 | 699.03 | 699.03 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20497 | 0.20497 | 0.20497 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.56245 | 0.56245 | 0.56245 | 0.0 | 0.08 Other | | 0.07314 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16039 ave 16039 max 16039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511376 ave 511376 max 511376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511376 Ave neighs/atom = 127.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.350998327886, Press = 1.36299658815881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13590.603 -13590.603 -13739.531 -13739.531 288.11142 288.11142 47455.698 47455.698 744.34835 744.34835 49000 -13585.313 -13585.313 -13736.812 -13736.812 293.08472 293.08472 47477.81 47477.81 221.01648 221.01648 Loop time of 718.022 on 1 procs for 1000 steps with 4000 atoms Performance: 0.120 ns/day, 199.450 hours/ns, 1.393 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 717.36 | 717.36 | 717.36 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23549 | 0.23549 | 0.23549 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3807 | 0.3807 | 0.3807 | 0.0 | 0.05 Other | | 0.04742 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16169 ave 16169 max 16169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512864 ave 512864 max 512864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512864 Ave neighs/atom = 128.216 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376578764171, Press = -0.526493218464811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13585.313 -13585.313 -13736.812 -13736.812 293.08472 293.08472 47477.81 47477.81 221.01648 221.01648 50000 -13590.508 -13590.508 -13741.287 -13741.287 291.6909 291.6909 47501.638 47501.638 -592.51489 -592.51489 Loop time of 655.618 on 1 procs for 1000 steps with 4000 atoms Performance: 0.132 ns/day, 182.116 hours/ns, 1.525 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 654.91 | 654.91 | 654.91 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23563 | 0.23563 | 0.23563 | 0.0 | 0.04 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.39893 | 0.39893 | 0.39893 | 0.0 | 0.06 Other | | 0.06847 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16121 ave 16121 max 16121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512034 ave 512034 max 512034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512034 Ave neighs/atom = 128.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.380643850636, Press = 0.78304984632007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13590.508 -13590.508 -13741.287 -13741.287 291.6909 291.6909 47501.638 47501.638 -592.51489 -592.51489 51000 -13585.754 -13585.754 -13743.184 -13743.184 304.5607 304.5607 47459.172 47459.172 733.42624 733.42624 Loop time of 687.515 on 1 procs for 1000 steps with 4000 atoms Performance: 0.126 ns/day, 190.976 hours/ns, 1.455 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 686.71 | 686.71 | 686.71 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20148 | 0.20148 | 0.20148 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.53965 | 0.53965 | 0.53965 | 0.0 | 0.08 Other | | 0.06696 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16026 ave 16026 max 16026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512300 ave 512300 max 512300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512300 Ave neighs/atom = 128.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.350689036339, Press = 0.154743244115148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13585.754 -13585.754 -13743.184 -13743.184 304.5607 304.5607 47459.172 47459.172 733.42624 733.42624 52000 -13588.231 -13588.231 -13735.936 -13735.936 285.74593 285.74593 47515.893 47515.893 -975.41185 -975.41185 Loop time of 708.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.122 ns/day, 196.709 hours/ns, 1.412 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 707.51 | 707.51 | 707.51 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25452 | 0.25452 | 0.25452 | 0.0 | 0.04 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35931 | 0.35931 | 0.35931 | 0.0 | 0.05 Other | | 0.02786 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16142 ave 16142 max 16142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513424 ave 513424 max 513424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513424 Ave neighs/atom = 128.356 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.337194967389, Press = 0.205908771062291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13588.231 -13588.231 -13735.936 -13735.936 285.74593 285.74593 47515.893 47515.893 -975.41185 -975.41185 53000 -13591.984 -13591.984 -13742.903 -13742.903 291.96291 291.96291 47435.335 47435.335 1308.9604 1308.9604 Loop time of 664.349 on 1 procs for 1000 steps with 4000 atoms Performance: 0.130 ns/day, 184.541 hours/ns, 1.505 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 663.45 | 663.45 | 663.45 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2422 | 0.2422 | 0.2422 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.50743 | 0.50743 | 0.50743 | 0.0 | 0.08 Other | | 0.1443 | | | 0.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16113 ave 16113 max 16113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511758 ave 511758 max 511758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511758 Ave neighs/atom = 127.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.317629469387, Press = 1.08652022110464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13591.984 -13591.984 -13742.903 -13742.903 291.96291 291.96291 47435.335 47435.335 1308.9604 1308.9604 54000 -13585.303 -13585.303 -13739.993 -13739.993 299.25753 299.25753 47508.278 47508.278 -697.53568 -697.53568 Loop time of 532.4 on 1 procs for 1000 steps with 4000 atoms Performance: 0.162 ns/day, 147.889 hours/ns, 1.878 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.84 | 531.84 | 531.84 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27189 | 0.27189 | 0.27189 | 0.0 | 0.05 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24212 | 0.24212 | 0.24212 | 0.0 | 0.05 Other | | 0.04579 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16194 ave 16194 max 16194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 513868 ave 513868 max 513868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 513868 Ave neighs/atom = 128.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.279836182643, Press = -1.20541388935678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.03 | 18.03 | 18.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13585.303 -13585.303 -13739.993 -13739.993 299.25753 299.25753 47508.278 47508.278 -697.53568 -697.53568 55000 -13584.777 -13584.777 -13737.928 -13737.928 296.27948 296.27948 47507.875 47507.875 -651.44767 -651.44767 Loop time of 604.114 on 1 procs for 1000 steps with 4000 atoms Performance: 0.143 ns/day, 167.810 hours/ns, 1.655 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 603.5 | 603.5 | 603.5 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17933 | 0.17933 | 0.17933 | 0.0 | 0.03 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.365 | 0.365 | 0.365 | 0.0 | 0.06 Other | | 0.06633 | | | 0.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 16153 ave 16153 max 16153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 512160 ave 512160 max 512160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 512160 Ave neighs/atom = 128.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.266724655617, Press = 1.27122946761039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 18.02 | 18.02 | 18.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13584.777 -13584.777 -13737.928 -13737.928 296.27948 296.27948 47507.875 47507.875 -651.44767 -651.44767 56000 -13587.292 -13587.292 -13741.635 -13741.635 298.58637 298.58637 47459.021 47459.021 759.51576 759.51576 Loop time of 612.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.141 ns/day, 170.218 hours/ns, 1.632 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 612.19 | 612.19 | 612.19 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2396 | 0.2396 | 0.2396 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32726 | 0.32726 | 0.32726 | 0.0 | 0.05 Other | | 0.02632 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15967 ave 15967 max 15967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 511894 ave 511894 max 511894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 511894 Ave neighs/atom = 127.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 47482.9665105937 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0