# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.999911956489086*${_u_distance} variable latticeconst_converted equal 2.999911956489086*1 lattice bcc ${latticeconst_converted} lattice bcc 2.99991195648909 Lattice spacing in x,y,z = 2.9999120 2.9999120 2.9999120 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (29.999120 29.999120 29.999120) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_MaiselKoZhang_2017_VNiTi__MO_744610363128_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 26997.6228949697 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6228949697/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6228949697/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 26997.6228949697/(1*1*${_u_distance}) variable V0_metal equal 26997.6228949697/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 26997.6228949697*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 26997.6228949697 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10534.589 -10534.589 -10600 -10600 253.15 253.15 26997.623 26997.623 2587.9327 2587.9327 1000 -10469.798 -10469.798 -10532.255 -10532.255 241.71658 241.71658 27143.424 27143.424 551.61261 551.61261 Loop time of 69.9944 on 1 procs for 1000 steps with 2000 atoms Performance: 1.234 ns/day, 19.443 hours/ns, 14.287 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.821 | 69.821 | 69.821 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025988 | 0.025988 | 0.025988 | 0.0 | 0.04 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.11567 | 0.11567 | 0.11567 | 0.0 | 0.17 Other | | 0.03135 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10469.798 -10469.798 -10532.255 -10532.255 241.71658 241.71658 27143.424 27143.424 551.61261 551.61261 2000 -10468.325 -10468.325 -10529.357 -10529.357 236.20154 236.20154 27175.597 27175.597 -1293.5809 -1293.5809 Loop time of 68.2584 on 1 procs for 1000 steps with 2000 atoms Performance: 1.266 ns/day, 18.961 hours/ns, 14.650 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.074 | 68.074 | 68.074 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026788 | 0.026788 | 0.026788 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.14596 | 0.14596 | 0.14596 | 0.0 | 0.21 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223928.0 ave 223928 max 223928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223928 Ave neighs/atom = 111.96400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10468.325 -10468.325 -10529.357 -10529.357 236.20154 236.20154 27175.597 27175.597 -1293.5809 -1293.5809 3000 -10471.06 -10471.06 -10539.407 -10539.407 264.50903 264.50903 27170.485 27170.485 -1459.7958 -1459.7958 Loop time of 68.5314 on 1 procs for 1000 steps with 2000 atoms Performance: 1.261 ns/day, 19.036 hours/ns, 14.592 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.386 | 68.386 | 68.386 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026464 | 0.026464 | 0.026464 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.10719 | 0.10719 | 0.10719 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223884.0 ave 223884 max 223884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223884 Ave neighs/atom = 111.94200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10471.06 -10471.06 -10539.407 -10539.407 264.50903 264.50903 27170.485 27170.485 -1459.7958 -1459.7958 4000 -10467.794 -10467.794 -10536.166 -10536.166 264.60867 264.60867 27138.296 27138.296 841.29139 841.29139 Loop time of 68.238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.266 ns/day, 18.955 hours/ns, 14.655 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.063 | 68.063 | 68.063 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02678 | 0.02678 | 0.02678 | 0.0 | 0.04 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.13623 | 0.13623 | 0.13623 | 0.0 | 0.20 Other | | 0.01153 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10467.794 -10467.794 -10536.166 -10536.166 264.60867 264.60867 27138.296 27138.296 841.29139 841.29139 5000 -10471.098 -10471.098 -10537.797 -10537.797 258.13146 258.13146 27090.87 27090.87 3097.9206 3097.9206 Loop time of 68.9677 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.158 hours/ns, 14.500 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.843 | 68.843 | 68.843 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026408 | 0.026408 | 0.026408 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.086944 | 0.086944 | 0.086944 | 0.0 | 0.13 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.209992330535, Press = -1230.02552344023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10471.098 -10471.098 -10537.797 -10537.797 258.13146 258.13146 27090.87 27090.87 3097.9206 3097.9206 6000 -10466.324 -10466.324 -10533.929 -10533.929 261.63672 261.63672 27171.151 27171.151 -805.70647 -805.70647 Loop time of 67.8171 on 1 procs for 1000 steps with 2000 atoms Performance: 1.274 ns/day, 18.838 hours/ns, 14.746 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.687 | 67.687 | 67.687 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 0.04 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091652 | 0.091652 | 0.091652 | 0.0 | 0.14 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223954.0 ave 223954 max 223954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223954 Ave neighs/atom = 111.97700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.739012446144, Press = -134.209972836639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10466.324 -10466.324 -10533.929 -10533.929 261.63672 261.63672 27171.151 27171.151 -805.70647 -805.70647 7000 -10468.952 -10468.952 -10531.817 -10531.817 243.29331 243.29331 27179.978 27179.978 -1423.1848 -1423.1848 Loop time of 68.9428 on 1 procs for 1000 steps with 2000 atoms Performance: 1.253 ns/day, 19.151 hours/ns, 14.505 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.795 | 68.795 | 68.795 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046175 | 0.046175 | 0.046175 | 0.0 | 0.07 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.090679 | 0.090679 | 0.090679 | 0.0 | 0.13 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.442366316155, Press = -38.0694681034264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10468.952 -10468.952 -10531.817 -10531.817 243.29331 243.29331 27179.978 27179.978 -1423.1848 -1423.1848 8000 -10467.941 -10467.941 -10533.907 -10533.907 255.29479 255.29479 27152.852 27152.852 -19.198555 -19.198555 Loop time of 69.7517 on 1 procs for 1000 steps with 2000 atoms Performance: 1.239 ns/day, 19.375 hours/ns, 14.337 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.584 | 69.584 | 69.584 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026184 | 0.026184 | 0.026184 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.13036 | 0.13036 | 0.13036 | 0.0 | 0.19 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223898.0 ave 223898 max 223898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223898 Ave neighs/atom = 111.94900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.504855872165, Press = -17.2548332935514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10467.941 -10467.941 -10533.907 -10533.907 255.29479 255.29479 27152.852 27152.852 -19.198555 -19.198555 9000 -10469.029 -10469.029 -10535.041 -10535.041 255.47329 255.47329 27118.546 27118.546 1916.8875 1916.8875 Loop time of 69.9506 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.431 hours/ns, 14.296 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.757 | 69.757 | 69.757 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051569 | 0.051569 | 0.051569 | 0.0 | 0.07 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.13085 | 0.13085 | 0.13085 | 0.0 | 0.19 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.566827580896, Press = -20.5333772177149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10469.029 -10469.029 -10535.041 -10535.041 255.47329 255.47329 27118.546 27118.546 1916.8875 1916.8875 10000 -10469.092 -10469.092 -10535.565 -10535.565 257.25656 257.25656 27141.276 27141.276 537.95656 537.95656 Loop time of 70.8168 on 1 procs for 1000 steps with 2000 atoms Performance: 1.220 ns/day, 19.671 hours/ns, 14.121 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.668 | 70.668 | 70.668 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026231 | 0.026231 | 0.026231 | 0.0 | 0.04 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.111 | 0.111 | 0.111 | 0.0 | 0.16 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223930.0 ave 223930 max 223930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223930 Ave neighs/atom = 111.96500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.027903249577, Press = -32.6614708811518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10469.092 -10469.092 -10535.565 -10535.565 257.25656 257.25656 27141.276 27141.276 537.95656 537.95656 11000 -10469.615 -10469.615 -10534.945 -10534.945 252.8331 252.8331 27214.114 27214.114 -3564.263 -3564.263 Loop time of 67.7493 on 1 procs for 1000 steps with 2000 atoms Performance: 1.275 ns/day, 18.819 hours/ns, 14.760 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.582 | 67.582 | 67.582 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025972 | 0.025972 | 0.025972 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.19 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.934607528729, Press = -19.5501174616709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10469.615 -10469.615 -10534.945 -10534.945 252.8331 252.8331 27214.114 27214.114 -3564.263 -3564.263 12000 -10468.323 -10468.323 -10535.05 -10535.05 258.2382 258.2382 27163.462 27163.462 -623.88727 -623.88727 Loop time of 68.9051 on 1 procs for 1000 steps with 2000 atoms Performance: 1.254 ns/day, 19.140 hours/ns, 14.513 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.755 | 68.755 | 68.755 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02609 | 0.02609 | 0.02609 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11235 | 0.11235 | 0.11235 | 0.0 | 0.16 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.463347699831, Press = -6.75729103006761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10468.323 -10468.323 -10535.05 -10535.05 258.2382 258.2382 27163.462 27163.462 -623.88727 -623.88727 13000 -10470.078 -10470.078 -10535.227 -10535.227 252.13208 252.13208 27130.179 27130.179 1069.6929 1069.6929 Loop time of 70.962 on 1 procs for 1000 steps with 2000 atoms Performance: 1.218 ns/day, 19.712 hours/ns, 14.092 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.792 | 70.792 | 70.792 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026367 | 0.026367 | 0.026367 | 0.0 | 0.04 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.13211 | 0.13211 | 0.13211 | 0.0 | 0.19 Other | | 0.01185 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.368959573718, Press = -7.8601922574932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10470.078 -10470.078 -10535.227 -10535.227 252.13208 252.13208 27130.179 27130.179 1069.6929 1069.6929 14000 -10469.039 -10469.039 -10532.18 -10532.18 244.36092 244.36092 27130.938 27130.938 1291.7822 1291.7822 Loop time of 65.6159 on 1 procs for 1000 steps with 2000 atoms Performance: 1.317 ns/day, 18.227 hours/ns, 15.240 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.487 | 65.487 | 65.487 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026134 | 0.026134 | 0.026134 | 0.0 | 0.04 Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 Modify | 0.091143 | 0.091143 | 0.091143 | 0.0 | 0.14 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970.0 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.61226926596, Press = -11.963975882865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10469.039 -10469.039 -10532.18 -10532.18 244.36092 244.36092 27130.938 27130.938 1291.7822 1291.7822 15000 -10469.526 -10469.526 -10535.194 -10535.194 254.14308 254.14308 27174.085 27174.085 -1345.0676 -1345.0676 Loop time of 63.6533 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.681 hours/ns, 15.710 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.505 | 63.505 | 63.505 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026322 | 0.026322 | 0.026322 | 0.0 | 0.04 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.11066 | 0.11066 | 0.11066 | 0.0 | 0.17 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223936.0 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 111.96800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.509557005985, Press = -13.328756241591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10469.526 -10469.526 -10535.194 -10535.194 254.14308 254.14308 27174.085 27174.085 -1345.0676 -1345.0676 16000 -10469.524 -10469.524 -10534.255 -10534.255 250.51429 250.51429 27205.292 27205.292 -3168.783 -3168.783 Loop time of 62.535 on 1 procs for 1000 steps with 2000 atoms Performance: 1.382 ns/day, 17.371 hours/ns, 15.991 timesteps/s 87.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.385 | 62.385 | 62.385 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026213 | 0.026213 | 0.026213 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.11178 | 0.11178 | 0.11178 | 0.0 | 0.18 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.579578610795, Press = -4.99938790973813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10469.524 -10469.524 -10534.255 -10534.255 250.51429 250.51429 27205.292 27205.292 -3168.783 -3168.783 17000 -10466.704 -10466.704 -10533.455 -10533.455 258.33507 258.33507 27145.463 27145.463 350.85177 350.85177 Loop time of 63.0948 on 1 procs for 1000 steps with 2000 atoms Performance: 1.369 ns/day, 17.526 hours/ns, 15.849 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.946 | 62.946 | 62.946 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046498 | 0.046498 | 0.046498 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090861 | 0.090861 | 0.090861 | 0.0 | 0.14 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223922.0 ave 223922 max 223922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223922 Ave neighs/atom = 111.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.583848473633, Press = -3.20685173498827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10466.704 -10466.704 -10533.455 -10533.455 258.33507 258.33507 27145.463 27145.463 350.85177 350.85177 18000 -10469.665 -10469.665 -10537.829 -10537.829 263.80067 263.80067 27138.56 27138.56 527.35838 527.35838 Loop time of 63.8625 on 1 procs for 1000 steps with 2000 atoms Performance: 1.353 ns/day, 17.740 hours/ns, 15.659 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.735 | 63.735 | 63.735 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026092 | 0.026092 | 0.026092 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.090342 | 0.090342 | 0.090342 | 0.0 | 0.14 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.768731697703, Press = -6.29447059097338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10469.665 -10469.665 -10537.829 -10537.829 263.80067 263.80067 27138.56 27138.56 527.35838 527.35838 19000 -10466.275 -10466.275 -10533.008 -10533.008 258.26322 258.26322 27159.688 27159.688 -155.57807 -155.57807 Loop time of 63.1322 on 1 procs for 1000 steps with 2000 atoms Performance: 1.369 ns/day, 17.537 hours/ns, 15.840 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.004 | 63.004 | 63.004 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0261 | 0.0261 | 0.0261 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.091004 | 0.091004 | 0.091004 | 0.0 | 0.14 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.793281512446, Press = -7.73014457772658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10466.275 -10466.275 -10533.008 -10533.008 258.26322 258.26322 27159.688 27159.688 -155.57807 -155.57807 20000 -10468.95 -10468.95 -10532.222 -10532.222 244.87003 244.87003 27188.819 27188.819 -2038.4795 -2038.4795 Loop time of 63.1143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.369 ns/day, 17.532 hours/ns, 15.844 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.967 | 62.967 | 62.967 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026232 | 0.026232 | 0.026232 | 0.0 | 0.04 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090128 | 0.090128 | 0.090128 | 0.0 | 0.14 Other | | 0.03137 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223956.0 ave 223956 max 223956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223956 Ave neighs/atom = 111.97800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.812485307013, Press = -5.91038810080449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10468.95 -10468.95 -10532.222 -10532.222 244.87003 244.87003 27188.819 27188.819 -2038.4795 -2038.4795 21000 -10469.778 -10469.778 -10536.781 -10536.781 259.30706 259.30706 27161.169 27161.169 -718.14623 -718.14623 Loop time of 66.1746 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.382 hours/ns, 15.112 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.044 | 66.044 | 66.044 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026273 | 0.026273 | 0.026273 | 0.0 | 0.04 Output | 5.61e-05 | 5.61e-05 | 5.61e-05 | 0.0 | 0.00 Modify | 0.092071 | 0.092071 | 0.092071 | 0.0 | 0.14 Other | | 0.01173 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.644956258637, Press = -0.426802379480486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10469.778 -10469.778 -10536.781 -10536.781 259.30706 259.30706 27161.169 27161.169 -718.14623 -718.14623 22000 -10470.873 -10470.873 -10539.544 -10539.544 265.76191 265.76191 27112.71 27112.71 1891.3178 1891.3178 Loop time of 63.4306 on 1 procs for 1000 steps with 2000 atoms Performance: 1.362 ns/day, 17.620 hours/ns, 15.765 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.281 | 63.281 | 63.281 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026316 | 0.026316 | 0.026316 | 0.0 | 0.04 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.17 Other | | 0.01208 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223958.0 ave 223958 max 223958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223958 Ave neighs/atom = 111.97900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.558834421957, Press = -4.17907804826591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10470.873 -10470.873 -10539.544 -10539.544 265.76191 265.76191 27112.71 27112.71 1891.3178 1891.3178 23000 -10469.086 -10469.086 -10535.079 -10535.079 255.40261 255.40261 27152.229 27152.229 -50.193479 -50.193479 Loop time of 58.2249 on 1 procs for 1000 steps with 2000 atoms Performance: 1.484 ns/day, 16.174 hours/ns, 17.175 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.075 | 58.075 | 58.075 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029219 | 0.029219 | 0.029219 | 0.0 | 0.05 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.090646 | 0.090646 | 0.090646 | 0.0 | 0.16 Other | | 0.03026 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.534330310707, Press = -5.61650591422791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10469.086 -10469.086 -10535.079 -10535.079 255.40261 255.40261 27152.229 27152.229 -50.193479 -50.193479 24000 -10470.962 -10470.962 -10536.742 -10536.742 254.57588 254.57588 27162.365 27162.365 -767.83356 -767.83356 Loop time of 58.0291 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.119 hours/ns, 17.233 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.878 | 57.878 | 57.878 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027567 | 0.027567 | 0.027567 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11218 | 0.11218 | 0.11218 | 0.0 | 0.19 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.503926361823, Press = -4.66850859740439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10470.962 -10470.962 -10536.742 -10536.742 254.57588 254.57588 27162.365 27162.365 -767.83356 -767.83356 25000 -10468.797 -10468.797 -10533.996 -10533.996 252.32932 252.32932 27156.623 27156.623 -277.17125 -277.17125 Loop time of 58.1024 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.140 hours/ns, 17.211 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.973 | 57.973 | 57.973 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026239 | 0.026239 | 0.026239 | 0.0 | 0.05 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.091386 | 0.091386 | 0.091386 | 0.0 | 0.16 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223954.0 ave 223954 max 223954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223954 Ave neighs/atom = 111.97700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.445250655635, Press = -3.38457006470408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10468.797 -10468.797 -10533.996 -10533.996 252.32932 252.32932 27156.623 27156.623 -277.17125 -277.17125 26000 -10470.381 -10470.381 -10534.357 -10534.357 247.59332 247.59332 27127.516 27127.516 1220.3914 1220.3914 Loop time of 57.423 on 1 procs for 1000 steps with 2000 atoms Performance: 1.505 ns/day, 15.951 hours/ns, 17.415 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.294 | 57.294 | 57.294 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026258 | 0.026258 | 0.026258 | 0.0 | 0.05 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.090937 | 0.090937 | 0.090937 | 0.0 | 0.16 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964.0 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.98200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.320031528046, Press = -2.59174176899483 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10470.381 -10470.381 -10534.357 -10534.357 247.59332 247.59332 27127.516 27127.516 1220.3914 1220.3914 27000 -10469.197 -10469.197 -10534.213 -10534.213 251.61783 251.61783 27116.446 27116.446 2103.7353 2103.7353 Loop time of 57.8569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.071 hours/ns, 17.284 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.705 | 57.705 | 57.705 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026398 | 0.026398 | 0.026398 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.20 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.250868262207, Press = -5.32316959119453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10469.197 -10469.197 -10534.213 -10534.213 251.61783 251.61783 27116.446 27116.446 2103.7353 2103.7353 28000 -10466.371 -10466.371 -10534.948 -10534.948 265.40054 265.40054 27176.67 27176.67 -1249.4593 -1249.4593 Loop time of 57.6227 on 1 procs for 1000 steps with 2000 atoms Performance: 1.499 ns/day, 16.006 hours/ns, 17.354 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.47 | 57.47 | 57.47 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026694 | 0.026694 | 0.026694 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.20 Other | | 0.01294 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223928.0 ave 223928 max 223928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223928 Ave neighs/atom = 111.96400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.220117161516, Press = -6.01544995276482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10466.371 -10466.371 -10534.948 -10534.948 265.40054 265.40054 27176.67 27176.67 -1249.4593 -1249.4593 29000 -10470.245 -10470.245 -10534.893 -10534.893 250.19087 250.19087 27178.365 27178.365 -1533.9899 -1533.9899 Loop time of 57.2639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.509 ns/day, 15.907 hours/ns, 17.463 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.136 | 57.136 | 57.136 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026284 | 0.026284 | 0.026284 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.090184 | 0.090184 | 0.090184 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.277271384449, Press = -3.18371194801281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10470.245 -10470.245 -10534.893 -10534.893 250.19087 250.19087 27178.365 27178.365 -1533.9899 -1533.9899 30000 -10468.714 -10468.714 -10535.072 -10535.072 256.81244 256.81244 27150.523 27150.523 123.01548 123.01548 Loop time of 58.1208 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.145 hours/ns, 17.206 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.972 | 57.972 | 57.972 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026528 | 0.026528 | 0.026528 | 0.0 | 0.05 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11062 | 0.11062 | 0.11062 | 0.0 | 0.19 Other | | 0.01158 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.295891552278, Press = -2.44332883781122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10468.714 -10468.714 -10535.072 -10535.072 256.81244 256.81244 27150.523 27150.523 123.01548 123.01548 31000 -10469.474 -10469.474 -10535.216 -10535.216 254.42782 254.42782 27143.239 27143.239 492.42033 492.42033 Loop time of 57.9131 on 1 procs for 1000 steps with 2000 atoms Performance: 1.492 ns/day, 16.087 hours/ns, 17.267 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.784 | 57.784 | 57.784 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026363 | 0.026363 | 0.026363 | 0.0 | 0.05 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.091357 | 0.091357 | 0.091357 | 0.0 | 0.16 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.284923750157, Press = -3.17697534041217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10469.474 -10469.474 -10535.216 -10535.216 254.42782 254.42782 27143.239 27143.239 492.42033 492.42033 32000 -10470.265 -10470.265 -10535.942 -10535.942 254.1763 254.1763 27145.571 27145.571 249.30536 249.30536 Loop time of 57.6897 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.025 hours/ns, 17.334 timesteps/s 95.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.56 | 57.56 | 57.56 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026387 | 0.026387 | 0.026387 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.091353 | 0.091353 | 0.091353 | 0.0 | 0.16 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.269886174013, Press = -3.66044259831434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10470.265 -10470.265 -10535.942 -10535.942 254.1763 254.1763 27145.571 27145.571 249.30536 249.30536 33000 -10468.955 -10468.955 -10533.839 -10533.839 251.10771 251.10771 27159.235 27159.235 -316.23758 -316.23758 Loop time of 58.5074 on 1 procs for 1000 steps with 2000 atoms Performance: 1.477 ns/day, 16.252 hours/ns, 17.092 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.358 | 58.358 | 58.358 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026644 | 0.026644 | 0.026644 | 0.0 | 0.05 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.11121 | 0.11121 | 0.11121 | 0.0 | 0.19 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223970.0 ave 223970 max 223970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223970 Ave neighs/atom = 111.98500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.336395825131, Press = -3.35942860397515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10468.955 -10468.955 -10533.839 -10533.839 251.10771 251.10771 27159.235 27159.235 -316.23758 -316.23758 34000 -10471.721 -10471.721 -10535.368 -10535.368 246.3192 246.3192 27161.714 27161.714 -631.77227 -631.77227 Loop time of 57.7578 on 1 procs for 1000 steps with 2000 atoms Performance: 1.496 ns/day, 16.044 hours/ns, 17.314 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.608 | 57.608 | 57.608 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046459 | 0.046459 | 0.046459 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091319 | 0.091319 | 0.091319 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223954.0 ave 223954 max 223954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223954 Ave neighs/atom = 111.97700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.284049560775, Press = -2.70217872983789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10471.721 -10471.721 -10535.368 -10535.368 246.3192 246.3192 27161.714 27161.714 -631.77227 -631.77227 35000 -10468.942 -10468.942 -10533.739 -10533.739 250.77224 250.77224 27139.567 27139.567 774.03131 774.03131 Loop time of 57.1134 on 1 procs for 1000 steps with 2000 atoms Performance: 1.513 ns/day, 15.865 hours/ns, 17.509 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.986 | 56.986 | 56.986 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026267 | 0.026267 | 0.026267 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090009 | 0.090009 | 0.090009 | 0.0 | 0.16 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223950.0 ave 223950 max 223950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223950 Ave neighs/atom = 111.97500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.233439247066, Press = -2.05891642167623 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10468.942 -10468.942 -10533.739 -10533.739 250.77224 250.77224 27139.567 27139.567 774.03131 774.03131 36000 -10475.064 -10475.064 -10537.345 -10537.345 241.03392 241.03392 27111.247 27111.247 2055.3428 2055.3428 Loop time of 58.6202 on 1 procs for 1000 steps with 2000 atoms Performance: 1.474 ns/day, 16.283 hours/ns, 17.059 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.49 | 58.49 | 58.49 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027526 | 0.027526 | 0.027526 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090733 | 0.090733 | 0.090733 | 0.0 | 0.15 Other | | 0.01152 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.143123467035, Press = -3.35295025240097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10475.064 -10475.064 -10537.345 -10537.345 241.03392 241.03392 27111.247 27111.247 2055.3428 2055.3428 37000 -10468.747 -10468.747 -10533.717 -10533.717 251.4403 251.4403 27166.765 27166.765 -776.32416 -776.32416 Loop time of 57.2532 on 1 procs for 1000 steps with 2000 atoms Performance: 1.509 ns/day, 15.904 hours/ns, 17.466 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.125 | 57.125 | 57.125 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090651 | 0.090651 | 0.090651 | 0.0 | 0.16 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223962.0 ave 223962 max 223962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223962 Ave neighs/atom = 111.98100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.135855268766, Press = -5.06510443444504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10468.747 -10468.747 -10533.717 -10533.717 251.4403 251.4403 27166.765 27166.765 -776.32416 -776.32416 38000 -10467.111 -10467.111 -10531.478 -10531.478 249.10756 249.10756 27197.359 27197.359 -2321.1679 -2321.1679 Loop time of 58.3696 on 1 procs for 1000 steps with 2000 atoms Performance: 1.480 ns/day, 16.214 hours/ns, 17.132 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.242 | 58.242 | 58.242 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026125 | 0.026125 | 0.026125 | 0.0 | 0.04 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.0899 | 0.0899 | 0.0899 | 0.0 | 0.15 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223918.0 ave 223918 max 223918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223918 Ave neighs/atom = 111.95900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.162454379434, Press = -2.25272452892598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10467.111 -10467.111 -10531.478 -10531.478 249.10756 249.10756 27197.359 27197.359 -2321.1679 -2321.1679 39000 -10470.477 -10470.477 -10536.081 -10536.081 253.89355 253.89355 27149.747 27149.747 69.845907 69.845907 Loop time of 58.2565 on 1 procs for 1000 steps with 2000 atoms Performance: 1.483 ns/day, 16.182 hours/ns, 17.165 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.088 | 58.088 | 58.088 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026563 | 0.026563 | 0.026563 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.13065 | 0.13065 | 0.13065 | 0.0 | 0.22 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223916.0 ave 223916 max 223916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223916 Ave neighs/atom = 111.95800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.222371711953, Press = -1.76481169557035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10470.477 -10470.477 -10536.081 -10536.081 253.89355 253.89355 27149.747 27149.747 69.845907 69.845907 40000 -10467.986 -10467.986 -10534.089 -10534.089 255.82641 255.82641 27139.131 27139.131 936.66791 936.66791 Loop time of 58.1477 on 1 procs for 1000 steps with 2000 atoms Performance: 1.486 ns/day, 16.152 hours/ns, 17.198 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.018 | 58.018 | 58.018 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026365 | 0.026365 | 0.026365 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091646 | 0.091646 | 0.091646 | 0.0 | 0.16 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.268410094988, Press = -2.58254364031985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10467.986 -10467.986 -10534.089 -10534.089 255.82641 255.82641 27139.131 27139.131 936.66791 936.66791 41000 -10469.378 -10469.378 -10535.064 -10535.064 254.20971 254.20971 27150.579 27150.579 121.98652 121.98652 Loop time of 58.9729 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.381 hours/ns, 16.957 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.843 | 58.843 | 58.843 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027785 | 0.027785 | 0.027785 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.09061 | 0.09061 | 0.09061 | 0.0 | 0.15 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.294315792171, Press = -3.09317893264621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10469.378 -10469.378 -10535.064 -10535.064 254.20971 254.20971 27150.579 27150.579 121.98652 121.98652 42000 -10471.985 -10471.985 -10536.966 -10536.966 251.48233 251.48233 27173.201 27173.201 -1293.7071 -1293.7071 Loop time of 58.0933 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.137 hours/ns, 17.214 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.949 | 57.949 | 57.949 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026234 | 0.026234 | 0.026234 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090642 | 0.090642 | 0.090642 | 0.0 | 0.16 Other | | 0.02781 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.238868859524, Press = -3.15093446045618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10471.985 -10471.985 -10536.966 -10536.966 251.48233 251.48233 27173.201 27173.201 -1293.7071 -1293.7071 43000 -10468.777 -10468.777 -10533.748 -10533.748 251.44545 251.44545 27180.247 27180.247 -1433.3183 -1433.3183 Loop time of 58.2132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.484 ns/day, 16.170 hours/ns, 17.178 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.078 | 58.078 | 58.078 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 0.05 Output | 2.66e-05 | 2.66e-05 | 2.66e-05 | 0.0 | 0.00 Modify | 0.097119 | 0.097119 | 0.097119 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223958.0 ave 223958 max 223958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223958 Ave neighs/atom = 111.97900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.222830573363, Press = -1.51079968064089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10468.777 -10468.777 -10533.748 -10533.748 251.44545 251.44545 27180.247 27180.247 -1433.3183 -1433.3183 44000 -10471.346 -10471.346 -10537.182 -10537.182 254.79095 254.79095 27128.3 27128.3 1274.2212 1274.2212 Loop time of 57.4573 on 1 procs for 1000 steps with 2000 atoms Performance: 1.504 ns/day, 15.960 hours/ns, 17.404 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.328 | 57.328 | 57.328 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026019 | 0.026019 | 0.026019 | 0.0 | 0.05 Output | 4.8e-05 | 4.8e-05 | 4.8e-05 | 0.0 | 0.00 Modify | 0.091584 | 0.091584 | 0.091584 | 0.0 | 0.16 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17809394677, Press = -1.2085159992212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10471.346 -10471.346 -10537.182 -10537.182 254.79095 254.79095 27128.3 27128.3 1274.2212 1274.2212 45000 -10468.618 -10468.618 -10533.692 -10533.692 251.84521 251.84521 27124.81 27124.81 1686.9163 1686.9163 Loop time of 58.3519 on 1 procs for 1000 steps with 2000 atoms Performance: 1.481 ns/day, 16.209 hours/ns, 17.137 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.219 | 58.219 | 58.219 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029558 | 0.029558 | 0.029558 | 0.0 | 0.05 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.091798 | 0.091798 | 0.091798 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964.0 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.98200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.12093912994, Press = -2.76780192388519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10468.618 -10468.618 -10533.692 -10533.692 251.84521 251.84521 27124.81 27124.81 1686.9163 1686.9163 46000 -10470.219 -10470.219 -10535.616 -10535.616 253.09392 253.09392 27164.76 27164.76 -735.61672 -735.61672 Loop time of 56.6482 on 1 procs for 1000 steps with 2000 atoms Performance: 1.525 ns/day, 15.736 hours/ns, 17.653 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.5 | 56.5 | 56.5 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11052 | 0.11052 | 0.11052 | 0.0 | 0.20 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.11488874891, Press = -3.11378455507592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10470.219 -10470.219 -10535.616 -10535.616 253.09392 253.09392 27164.76 27164.76 -735.61672 -735.61672 47000 -10466.984 -10466.984 -10533.552 -10533.552 257.62723 257.62723 27171.631 27171.631 -912.98057 -912.98057 Loop time of 58.5823 on 1 procs for 1000 steps with 2000 atoms Performance: 1.475 ns/day, 16.273 hours/ns, 17.070 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.453 | 58.453 | 58.453 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090711 | 0.090711 | 0.090711 | 0.0 | 0.15 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.104761371366, Press = -2.02650799656605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10466.984 -10466.984 -10533.552 -10533.552 257.62723 257.62723 27171.631 27171.631 -912.98057 -912.98057 48000 -10472.242 -10472.242 -10536.034 -10536.034 246.88173 246.88173 27146.515 27146.515 243.55762 243.55762 Loop time of 57.9267 on 1 procs for 1000 steps with 2000 atoms Performance: 1.492 ns/day, 16.091 hours/ns, 17.263 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.797 | 57.797 | 57.797 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090766 | 0.090766 | 0.090766 | 0.0 | 0.16 Other | | 0.01244 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223922.0 ave 223922 max 223922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223922 Ave neighs/atom = 111.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.087285203352, Press = -1.80704494629629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10472.242 -10472.242 -10536.034 -10536.034 246.88173 246.88173 27146.515 27146.515 243.55762 243.55762 49000 -10469.952 -10469.952 -10535.015 -10535.015 251.80095 251.80095 27139.772 27139.772 710.32742 710.32742 Loop time of 57.7994 on 1 procs for 1000 steps with 2000 atoms Performance: 1.495 ns/day, 16.055 hours/ns, 17.301 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.671 | 57.671 | 57.671 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026137 | 0.026137 | 0.026137 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090404 | 0.090404 | 0.090404 | 0.0 | 0.16 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223936.0 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 111.96800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.083931098724, Press = -2.13994556227093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10469.952 -10469.952 -10535.015 -10535.015 251.80095 251.80095 27139.772 27139.772 710.32742 710.32742 50000 -10469.398 -10469.398 -10536.109 -10536.109 258.18057 258.18057 27147.388 27147.388 248.52865 248.52865 Loop time of 59.4056 on 1 procs for 1000 steps with 2000 atoms Performance: 1.454 ns/day, 16.502 hours/ns, 16.833 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.275 | 59.275 | 59.275 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026474 | 0.026474 | 0.026474 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.09247 | 0.09247 | 0.09247 | 0.0 | 0.16 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223930.0 ave 223930 max 223930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223930 Ave neighs/atom = 111.96500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.103277182561, Press = -2.4623367914979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10469.398 -10469.398 -10536.109 -10536.109 258.18057 258.18057 27147.388 27147.388 248.52865 248.52865 51000 -10469.906 -10469.906 -10534.463 -10534.463 249.84417 249.84417 27165.19 27165.19 -701.08903 -701.08903 Loop time of 58.13 on 1 procs for 1000 steps with 2000 atoms Performance: 1.486 ns/day, 16.147 hours/ns, 17.203 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.991 | 57.991 | 57.991 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026335 | 0.026335 | 0.026335 | 0.0 | 0.05 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.17 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223950.0 ave 223950 max 223950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223950 Ave neighs/atom = 111.97500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.116586141455, Press = -2.32796648373608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10469.906 -10469.906 -10534.463 -10534.463 249.84417 249.84417 27165.19 27165.19 -701.08903 -701.08903 52000 -10469.423 -10469.423 -10534.968 -10534.968 253.66473 253.66473 27164.98 27164.98 -707.38287 -707.38287 Loop time of 58.5818 on 1 procs for 1000 steps with 2000 atoms Performance: 1.475 ns/day, 16.273 hours/ns, 17.070 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.452 | 58.452 | 58.452 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026408 | 0.026408 | 0.026408 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.091349 | 0.091349 | 0.091349 | 0.0 | 0.16 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.088209522106, Press = -1.52090673841665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10469.423 -10469.423 -10534.968 -10534.968 253.66473 253.66473 27164.98 27164.98 -707.38287 -707.38287 53000 -10471.872 -10471.872 -10536.624 -10536.624 250.59879 250.59879 27114.343 27114.343 1997.951 1997.951 Loop time of 58.6013 on 1 procs for 1000 steps with 2000 atoms Performance: 1.474 ns/day, 16.278 hours/ns, 17.064 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.473 | 58.473 | 58.473 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026275 | 0.026275 | 0.026275 | 0.0 | 0.04 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090735 | 0.090735 | 0.090735 | 0.0 | 0.15 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.084923155832, Press = -1.00367771134006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10471.872 -10471.872 -10536.624 -10536.624 250.59879 250.59879 27114.343 27114.343 1997.951 1997.951 54000 -10468.993 -10468.993 -10534.607 -10534.607 253.93265 253.93265 27111.489 27111.489 2358.8413 2358.8413 Loop time of 57.6596 on 1 procs for 1000 steps with 2000 atoms Performance: 1.498 ns/day, 16.017 hours/ns, 17.343 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.53 | 57.53 | 57.53 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026428 | 0.026428 | 0.026428 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.091223 | 0.091223 | 0.091223 | 0.0 | 0.16 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.068363901011, Press = -2.77214353733032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10468.993 -10468.993 -10534.607 -10534.607 253.93265 253.93265 27111.489 27111.489 2358.8413 2358.8413 55000 -10471.469 -10471.469 -10535.627 -10535.627 248.30073 248.30073 27169.272 27169.272 -1103.9832 -1103.9832 Loop time of 57.8588 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.072 hours/ns, 17.283 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.73 | 57.73 | 57.73 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026205 | 0.026205 | 0.026205 | 0.0 | 0.05 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.090878 | 0.090878 | 0.090878 | 0.0 | 0.16 Other | | 0.01155 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.023427250669, Press = -2.63758233239292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10471.469 -10471.469 -10535.627 -10535.627 248.30073 248.30073 27169.272 27169.272 -1103.9832 -1103.9832 56000 -10469.729 -10469.729 -10535.899 -10535.899 256.08473 256.08473 27165.309 27165.309 -856.66365 -856.66365 Loop time of 58.012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.489 ns/day, 16.114 hours/ns, 17.238 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.863 | 57.863 | 57.863 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026184 | 0.026184 | 0.026184 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.19 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.022470268856, Press = -1.77162347338317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10469.729 -10469.729 -10535.899 -10535.899 256.08473 256.08473 27165.309 27165.309 -856.66365 -856.66365 57000 -10467.658 -10467.658 -10532.761 -10532.761 251.95813 251.95813 27151.941 27151.941 219.70664 219.70664 Loop time of 56.8471 on 1 procs for 1000 steps with 2000 atoms Performance: 1.520 ns/day, 15.791 hours/ns, 17.591 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.718 | 56.718 | 56.718 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026339 | 0.026339 | 0.026339 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090768 | 0.090768 | 0.090768 | 0.0 | 0.16 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.010111325242, Press = -1.51151428707711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10467.658 -10467.658 -10532.761 -10532.761 251.95813 251.95813 27151.941 27151.941 219.70664 219.70664 58000 -10470.089 -10470.089 -10535.45 -10535.45 252.95438 252.95438 27137.397 27137.397 824.7776 824.7776 Loop time of 57.5388 on 1 procs for 1000 steps with 2000 atoms Performance: 1.502 ns/day, 15.983 hours/ns, 17.380 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.369 | 57.369 | 57.369 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02659 | 0.02659 | 0.02659 | 0.0 | 0.05 Output | 0.020063 | 0.020063 | 0.020063 | 0.0 | 0.03 Modify | 0.1111 | 0.1111 | 0.1111 | 0.0 | 0.19 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.04503816616, Press = -1.81130570999316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10470.089 -10470.089 -10535.45 -10535.45 252.95438 252.95438 27137.397 27137.397 824.7776 824.7776 59000 -10468.074 -10468.074 -10533.841 -10533.841 254.52386 254.52386 27147.489 27147.489 391.48674 391.48674 Loop time of 57.754 on 1 procs for 1000 steps with 2000 atoms Performance: 1.496 ns/day, 16.043 hours/ns, 17.315 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.626 | 57.626 | 57.626 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026153 | 0.026153 | 0.026153 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090272 | 0.090272 | 0.090272 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.071595380652, Press = -2.32521842839125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10468.074 -10468.074 -10533.841 -10533.841 254.52386 254.52386 27147.489 27147.489 391.48674 391.48674 60000 -10468.628 -10468.628 -10534.082 -10534.082 253.3145 253.3145 27187.713 27187.713 -1979.6008 -1979.6008 Loop time of 58.3602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.480 ns/day, 16.211 hours/ns, 17.135 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.222 | 58.222 | 58.222 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026357 | 0.026357 | 0.026357 | 0.0 | 0.05 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.10044 | 0.10044 | 0.10044 | 0.0 | 0.17 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.065726983351, Press = -2.43501228939874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10468.628 -10468.628 -10534.082 -10534.082 253.3145 253.3145 27187.713 27187.713 -1979.6008 -1979.6008 61000 -10470.379 -10470.379 -10534.441 -10534.441 247.92407 247.92407 27183.235 27183.235 -1813.9522 -1813.9522 Loop time of 58.1777 on 1 procs for 1000 steps with 2000 atoms Performance: 1.485 ns/day, 16.160 hours/ns, 17.189 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.05 | 58.05 | 58.05 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026071 | 0.026071 | 0.026071 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.090401 | 0.090401 | 0.090401 | 0.0 | 0.16 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.100384047965, Press = -0.898536914576734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10470.379 -10470.379 -10534.441 -10534.441 247.92407 247.92407 27183.235 27183.235 -1813.9522 -1813.9522 62000 -10466.349 -10466.349 -10533.947 -10533.947 261.61314 261.61314 27132.95 27132.95 1422.3589 1422.3589 Loop time of 56.8602 on 1 procs for 1000 steps with 2000 atoms Performance: 1.520 ns/day, 15.794 hours/ns, 17.587 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.732 | 56.732 | 56.732 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025986 | 0.025986 | 0.025986 | 0.0 | 0.05 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.090327 | 0.090327 | 0.090327 | 0.0 | 0.16 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223928.0 ave 223928 max 223928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223928 Ave neighs/atom = 111.96400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.134781635418, Press = -1.04809576975464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10466.349 -10466.349 -10533.947 -10533.947 261.61314 261.61314 27132.95 27132.95 1422.3589 1422.3589 63000 -10469.104 -10469.104 -10535.614 -10535.614 257.3994 257.3994 27145.376 27145.376 333.20332 333.20332 Loop time of 57.9523 on 1 procs for 1000 steps with 2000 atoms Performance: 1.491 ns/day, 16.098 hours/ns, 17.256 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.824 | 57.824 | 57.824 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 0.04 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.091178 | 0.091178 | 0.091178 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223952.0 ave 223952 max 223952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223952 Ave neighs/atom = 111.97600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.153418385286, Press = -1.75016278664765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10469.104 -10469.104 -10535.614 -10535.614 257.3994 257.3994 27145.376 27145.376 333.20332 333.20332 64000 -10469.832 -10469.832 -10533.607 -10533.607 246.81362 246.81362 27152.086 27152.086 42.235466 42.235466 Loop time of 58.4585 on 1 procs for 1000 steps with 2000 atoms Performance: 1.478 ns/day, 16.238 hours/ns, 17.106 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.33 | 58.33 | 58.33 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026061 | 0.026061 | 0.026061 | 0.0 | 0.04 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091179 | 0.091179 | 0.091179 | 0.0 | 0.16 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 111.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174647122693, Press = -1.74745588409153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10469.832 -10469.832 -10533.607 -10533.607 246.81362 246.81362 27152.086 27152.086 42.235466 42.235466 65000 -10465.928 -10465.928 -10531.91 -10531.91 255.3574 255.3574 27163.733 27163.733 -366.79874 -366.79874 Loop time of 58.3069 on 1 procs for 1000 steps with 2000 atoms Performance: 1.482 ns/day, 16.196 hours/ns, 17.151 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.174 | 58.174 | 58.174 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026289 | 0.026289 | 0.026289 | 0.0 | 0.05 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.094104 | 0.094104 | 0.094104 | 0.0 | 0.16 Other | | 0.0122 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194727060017, Press = -1.71776405933685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10465.928 -10465.928 -10531.91 -10531.91 255.3574 255.3574 27163.733 27163.733 -366.79874 -366.79874 66000 -10469.918 -10469.918 -10535.187 -10535.187 252.60066 252.60066 27148.336 27148.336 199.79681 199.79681 Loop time of 58.1168 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.144 hours/ns, 17.207 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.966 | 57.966 | 57.966 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02645 | 0.02645 | 0.02645 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11274 | 0.11274 | 0.11274 | 0.0 | 0.19 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223894.0 ave 223894 max 223894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223894 Ave neighs/atom = 111.94700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.224622817211, Press = -1.41254666913615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10469.918 -10469.918 -10535.187 -10535.187 252.60066 252.60066 27148.336 27148.336 199.79681 199.79681 67000 -10466.553 -10466.553 -10533.401 -10533.401 258.7072 258.7072 27138.843 27138.843 995.86026 995.86026 Loop time of 58.8499 on 1 procs for 1000 steps with 2000 atoms Performance: 1.468 ns/day, 16.347 hours/ns, 16.992 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.721 | 58.721 | 58.721 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02612 | 0.02612 | 0.02612 | 0.0 | 0.04 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.09088 | 0.09088 | 0.09088 | 0.0 | 0.15 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223928.0 ave 223928 max 223928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223928 Ave neighs/atom = 111.96400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.252776015021, Press = -1.69385399425515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10466.553 -10466.553 -10533.401 -10533.401 258.7072 258.7072 27138.843 27138.843 995.86026 995.86026 68000 -10469.591 -10469.591 -10535.384 -10535.384 254.6278 254.6278 27152.94 27152.94 -49.644284 -49.644284 Loop time of 57.6112 on 1 procs for 1000 steps with 2000 atoms Performance: 1.500 ns/day, 16.003 hours/ns, 17.358 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.462 | 57.462 | 57.462 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026285 | 0.026285 | 0.026285 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11092 | 0.11092 | 0.11092 | 0.0 | 0.19 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.265475275446, Press = -2.18852603132362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10469.591 -10469.591 -10535.384 -10535.384 254.6278 254.6278 27152.94 27152.94 -49.644284 -49.644284 69000 -10469.855 -10469.855 -10535.23 -10535.23 253.0049 253.0049 27189.585 27189.585 -2247.9965 -2247.9965 Loop time of 58.1728 on 1 procs for 1000 steps with 2000 atoms Performance: 1.485 ns/day, 16.159 hours/ns, 17.190 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.021 | 58.021 | 58.021 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02629 | 0.02629 | 0.02629 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11375 | 0.11375 | 0.11375 | 0.0 | 0.20 Other | | 0.01164 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.274454515052, Press = -1.74543023328378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10469.855 -10469.855 -10535.23 -10535.23 253.0049 253.0049 27189.585 27189.585 -2247.9965 -2247.9965 70000 -10466.293 -10466.293 -10533.017 -10533.017 258.22727 258.22727 27167.181 27167.181 -560.78287 -560.78287 Loop time of 58.1624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.485 ns/day, 16.156 hours/ns, 17.193 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.033 | 58.033 | 58.033 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026328 | 0.026328 | 0.026328 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091285 | 0.091285 | 0.091285 | 0.0 | 0.16 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.279981532347, Press = -0.590076406475582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10466.293 -10466.293 -10533.017 -10533.017 258.22727 258.22727 27167.181 27167.181 -560.78287 -560.78287 71000 -10470.229 -10470.229 -10535.392 -10535.392 252.187 252.187 27111.259 27111.259 2302.0436 2302.0436 Loop time of 58.9582 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.377 hours/ns, 16.961 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.802 | 58.802 | 58.802 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053189 | 0.053189 | 0.053189 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.091078 | 0.091078 | 0.091078 | 0.0 | 0.15 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.273144203021, Press = -1.08310302099236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10470.229 -10470.229 -10535.392 -10535.392 252.187 252.187 27111.259 27111.259 2302.0436 2302.0436 72000 -10467.609 -10467.609 -10533.173 -10533.173 253.73965 253.73965 27142.501 27142.501 695.18687 695.18687 Loop time of 57.3648 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.935 hours/ns, 17.432 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.236 | 57.236 | 57.236 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026276 | 0.026276 | 0.026276 | 0.0 | 0.05 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.090708 | 0.090708 | 0.090708 | 0.0 | 0.16 Other | | 0.01141 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.279296280627, Press = -1.82446542367082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10467.609 -10467.609 -10533.173 -10533.173 253.73965 253.73965 27142.501 27142.501 695.18687 695.18687 73000 -10471.387 -10471.387 -10537.094 -10537.094 254.29163 254.29163 27159.922 27159.922 -707.24249 -707.24249 Loop time of 57.4707 on 1 procs for 1000 steps with 2000 atoms Performance: 1.503 ns/day, 15.964 hours/ns, 17.400 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.343 | 57.343 | 57.343 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026143 | 0.026143 | 0.026143 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090597 | 0.090597 | 0.090597 | 0.0 | 0.16 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223910.0 ave 223910 max 223910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223910 Ave neighs/atom = 111.95500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.265186698276, Press = -1.67792583050901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10471.387 -10471.387 -10537.094 -10537.094 254.29163 254.29163 27159.922 27159.922 -707.24249 -707.24249 74000 -10468.424 -10468.424 -10533.438 -10533.438 251.61064 251.61064 27164.5 27164.5 -655.76211 -655.76211 Loop time of 58.663 on 1 procs for 1000 steps with 2000 atoms Performance: 1.473 ns/day, 16.295 hours/ns, 17.047 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.534 | 58.534 | 58.534 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026254 | 0.026254 | 0.026254 | 0.0 | 0.04 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091705 | 0.091705 | 0.091705 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25015254767, Press = -1.30351112052801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10468.424 -10468.424 -10533.438 -10533.438 251.61064 251.61064 27164.5 27164.5 -655.76211 -655.76211 75000 -10470.003 -10470.003 -10535.734 -10535.734 254.38384 254.38384 27125.775 27125.775 1408.5923 1408.5923 Loop time of 57.3143 on 1 procs for 1000 steps with 2000 atoms Performance: 1.507 ns/day, 15.921 hours/ns, 17.448 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.185 | 57.185 | 57.185 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.092053 | 0.092053 | 0.092053 | 0.0 | 0.16 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 111.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.21102823765, Press = -0.989425054496232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10470.003 -10470.003 -10535.734 -10535.734 254.38384 254.38384 27125.775 27125.775 1408.5923 1408.5923 76000 -10469.213 -10469.213 -10535.197 -10535.197 255.36557 255.36557 27109.96 27109.96 2388.9173 2388.9173 Loop time of 57.9739 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.104 hours/ns, 17.249 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.845 | 57.845 | 57.845 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026034 | 0.026034 | 0.026034 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090922 | 0.090922 | 0.090922 | 0.0 | 0.16 Other | | 0.01146 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.211559654004, Press = -2.06514451069578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10469.213 -10469.213 -10535.197 -10535.197 255.36557 255.36557 27109.96 27109.96 2388.9173 2388.9173 77000 -10470.866 -10470.866 -10534.966 -10534.966 248.07128 248.07128 27172.411 27172.411 -1215.8088 -1215.8088 Loop time of 58.5114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.477 ns/day, 16.253 hours/ns, 17.091 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.382 | 58.382 | 58.382 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026215 | 0.026215 | 0.026215 | 0.0 | 0.04 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091943 | 0.091943 | 0.091943 | 0.0 | 0.16 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.206346267708, Press = -2.06275501928758 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10470.866 -10470.866 -10534.966 -10534.966 248.07128 248.07128 27172.411 27172.411 -1215.8088 -1215.8088 78000 -10470.374 -10470.374 -10535.849 -10535.849 253.39415 253.39415 27178.13 27178.13 -1583.4338 -1583.4338 Loop time of 56.7782 on 1 procs for 1000 steps with 2000 atoms Performance: 1.522 ns/day, 15.772 hours/ns, 17.612 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.649 | 56.649 | 56.649 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026797 | 0.026797 | 0.026797 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.091142 | 0.091142 | 0.091142 | 0.0 | 0.16 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.219177658621, Press = -1.24126136508506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10470.374 -10470.374 -10535.849 -10535.849 253.39415 253.39415 27178.13 27178.13 -1583.4338 -1583.4338 79000 -10467.458 -10467.458 -10532.692 -10532.692 252.46114 252.46114 27145.683 27145.683 597.49311 597.49311 Loop time of 55.6702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.552 ns/day, 15.464 hours/ns, 17.963 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.542 | 55.542 | 55.542 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026322 | 0.026322 | 0.026322 | 0.0 | 0.05 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.090663 | 0.090663 | 0.090663 | 0.0 | 0.16 Other | | 0.01163 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964.0 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.98200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.234352610111, Press = -0.979525768057307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10467.458 -10467.458 -10532.692 -10532.692 252.46114 252.46114 27145.683 27145.683 597.49311 597.49311 80000 -10469.653 -10469.653 -10535.1 -10535.1 253.28377 253.28377 27133.553 27133.553 1092.0199 1092.0199 Loop time of 56.2248 on 1 procs for 1000 steps with 2000 atoms Performance: 1.537 ns/day, 15.618 hours/ns, 17.786 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.097 | 56.097 | 56.097 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026152 | 0.026152 | 0.026152 | 0.0 | 0.05 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090224 | 0.090224 | 0.090224 | 0.0 | 0.16 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223916.0 ave 223916 max 223916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223916 Ave neighs/atom = 111.95800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.257438437094, Press = -1.49112495402403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10469.653 -10469.653 -10535.1 -10535.1 253.28377 253.28377 27133.553 27133.553 1092.0199 1092.0199 81000 -10469.336 -10469.336 -10536.311 -10536.311 259.20178 259.20178 27153.742 27153.742 -172.41422 -172.41422 Loop time of 57.3781 on 1 procs for 1000 steps with 2000 atoms Performance: 1.506 ns/day, 15.938 hours/ns, 17.428 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.246 | 57.246 | 57.246 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02633 | 0.02633 | 0.02633 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.094438 | 0.094438 | 0.094438 | 0.0 | 0.16 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223946.0 ave 223946 max 223946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223946 Ave neighs/atom = 111.97300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264642745665, Press = -1.62177886092736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10469.336 -10469.336 -10536.311 -10536.311 259.20178 259.20178 27153.742 27153.742 -172.41422 -172.41422 82000 -10471.431 -10471.431 -10537.015 -10537.015 253.81414 253.81414 27162.703 27162.703 -696.29856 -696.29856 Loop time of 58.0864 on 1 procs for 1000 steps with 2000 atoms Performance: 1.487 ns/day, 16.135 hours/ns, 17.216 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.957 | 57.957 | 57.957 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026259 | 0.026259 | 0.026259 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091031 | 0.091031 | 0.091031 | 0.0 | 0.16 Other | | 0.01169 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.270533177296, Press = -1.4110944896127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10471.431 -10471.431 -10537.015 -10537.015 253.81414 253.81414 27162.703 27162.703 -696.29856 -696.29856 83000 -10468.712 -10468.712 -10533.57 -10533.57 251.01001 251.01001 27150.534 27150.534 222.61184 222.61184 Loop time of 57.8976 on 1 procs for 1000 steps with 2000 atoms Performance: 1.492 ns/day, 16.083 hours/ns, 17.272 timesteps/s 94.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.749 | 57.749 | 57.749 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026192 | 0.026192 | 0.026192 | 0.0 | 0.05 Output | 5.76e-05 | 5.76e-05 | 5.76e-05 | 0.0 | 0.00 Modify | 0.11055 | 0.11055 | 0.11055 | 0.0 | 0.19 Other | | 0.0114 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223908.0 ave 223908 max 223908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223908 Ave neighs/atom = 111.95400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.257545816769, Press = -1.06026024018937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10468.712 -10468.712 -10533.57 -10533.57 251.01001 251.01001 27150.534 27150.534 222.61184 222.61184 84000 -10471.34 -10471.34 -10534.96 -10534.96 246.21503 246.21503 27118.028 27118.028 1803.7074 1803.7074 Loop time of 58.0023 on 1 procs for 1000 steps with 2000 atoms Performance: 1.490 ns/day, 16.112 hours/ns, 17.241 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.854 | 57.854 | 57.854 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026301 | 0.026301 | 0.026301 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.111 | 0.111 | 0.111 | 0.0 | 0.19 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.221845869511, Press = -1.14478966523681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10471.34 -10471.34 -10534.96 -10534.96 246.21503 246.21503 27118.028 27118.028 1803.7074 1803.7074 85000 -10469.337 -10469.337 -10535.501 -10535.501 256.06115 256.06115 27131.801 27131.801 1151.7196 1151.7196 Loop time of 58.4776 on 1 procs for 1000 steps with 2000 atoms Performance: 1.477 ns/day, 16.244 hours/ns, 17.101 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.35 | 58.35 | 58.35 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026038 | 0.026038 | 0.026038 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.090361 | 0.090361 | 0.090361 | 0.0 | 0.15 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223962.0 ave 223962 max 223962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223962 Ave neighs/atom = 111.98100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.211017641696, Press = -2.00285302130153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10469.337 -10469.337 -10535.501 -10535.501 256.06115 256.06115 27131.801 27131.801 1151.7196 1151.7196 86000 -10468.558 -10468.558 -10534.569 -10534.569 255.46665 255.46665 27187.816 27187.816 -1911.4843 -1911.4843 Loop time of 57.8807 on 1 procs for 1000 steps with 2000 atoms Performance: 1.493 ns/day, 16.078 hours/ns, 17.277 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.748 | 57.748 | 57.748 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026814 | 0.026814 | 0.026814 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.094821 | 0.094821 | 0.094821 | 0.0 | 0.16 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223954.0 ave 223954 max 223954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223954 Ave neighs/atom = 111.97700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180609884664, Press = -1.78137423910773 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10468.558 -10468.558 -10534.569 -10534.569 255.46665 255.46665 27187.816 27187.816 -1911.4843 -1911.4843 87000 -10470.62 -10470.62 -10536.04 -10536.04 253.18023 253.18023 27173.359 27173.359 -1360.1596 -1360.1596 Loop time of 57.2617 on 1 procs for 1000 steps with 2000 atoms Performance: 1.509 ns/day, 15.906 hours/ns, 17.464 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.131 | 57.131 | 57.131 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026203 | 0.026203 | 0.026203 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.093055 | 0.093055 | 0.093055 | 0.0 | 0.16 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18965721007, Press = -1.04403934987467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10470.62 -10470.62 -10536.04 -10536.04 253.18023 253.18023 27173.359 27173.359 -1360.1596 -1360.1596 88000 -10468.289 -10468.289 -10533.548 -10533.548 252.55664 252.55664 27146.441 27146.441 383.94909 383.94909 Loop time of 56.7674 on 1 procs for 1000 steps with 2000 atoms Performance: 1.522 ns/day, 15.769 hours/ns, 17.616 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.639 | 56.639 | 56.639 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026083 | 0.026083 | 0.026083 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.090469 | 0.090469 | 0.090469 | 0.0 | 0.16 Other | | 0.01162 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223930.0 ave 223930 max 223930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223930 Ave neighs/atom = 111.96500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.216073753067, Press = -1.10678882783722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10468.289 -10468.289 -10533.548 -10533.548 252.55664 252.55664 27146.441 27146.441 383.94909 383.94909 89000 -10469.575 -10469.575 -10533.528 -10533.528 247.50479 247.50479 27142.925 27142.925 551.81681 551.81681 Loop time of 57.02 on 1 procs for 1000 steps with 2000 atoms Performance: 1.515 ns/day, 15.839 hours/ns, 17.538 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.891 | 56.891 | 56.891 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026343 | 0.026343 | 0.026343 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.091389 | 0.091389 | 0.091389 | 0.0 | 0.16 Other | | 0.0116 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 111.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.231482483093, Press = -1.31061950671595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10469.575 -10469.575 -10533.528 -10533.528 247.50479 247.50479 27142.925 27142.925 551.81681 551.81681 90000 -10465.968 -10465.968 -10533.694 -10533.694 262.10665 262.10665 27157.783 27157.783 -101.78348 -101.78348 Loop time of 55.7604 on 1 procs for 1000 steps with 2000 atoms Performance: 1.549 ns/day, 15.489 hours/ns, 17.934 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.632 | 55.632 | 55.632 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02624 | 0.02624 | 0.02624 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090443 | 0.090443 | 0.090443 | 0.0 | 0.16 Other | | 0.01142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264652689017, Press = -1.51460608825173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10465.968 -10465.968 -10533.694 -10533.694 262.10665 262.10665 27157.783 27157.783 -101.78348 -101.78348 91000 -10468.776 -10468.776 -10535 -10535 256.2941 256.2941 27172.713 27172.713 -1197.4532 -1197.4532 Loop time of 54.4006 on 1 procs for 1000 steps with 2000 atoms Performance: 1.588 ns/day, 15.111 hours/ns, 18.382 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.272 | 54.272 | 54.272 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025898 | 0.025898 | 0.025898 | 0.0 | 0.05 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.091155 | 0.091155 | 0.091155 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 111.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.261986850174, Press = -1.25930397259963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10468.776 -10468.776 -10535 -10535 256.2941 256.2941 27172.713 27172.713 -1197.4532 -1197.4532 92000 -10472.741 -10472.741 -10535.719 -10535.719 243.73043 243.73043 27146.134 27146.134 206.00588 206.00588 Loop time of 54.4418 on 1 procs for 1000 steps with 2000 atoms Performance: 1.587 ns/day, 15.123 hours/ns, 18.368 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.314 | 54.314 | 54.314 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026291 | 0.026291 | 0.026291 | 0.0 | 0.05 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090089 | 0.090089 | 0.090089 | 0.0 | 0.17 Other | | 0.01131 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223936.0 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 111.96800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.246800709211, Press = -0.728227390158645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10472.741 -10472.741 -10535.719 -10535.719 243.73043 243.73043 27146.134 27146.134 206.00588 206.00588 93000 -10468.09 -10468.09 -10533.655 -10533.655 253.74419 253.74419 27108.707 27108.707 2564.7724 2564.7724 Loop time of 54.4639 on 1 procs for 1000 steps with 2000 atoms Performance: 1.586 ns/day, 15.129 hours/ns, 18.361 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.335 | 54.335 | 54.335 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026907 | 0.026907 | 0.026907 | 0.0 | 0.05 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.090502 | 0.090502 | 0.090502 | 0.0 | 0.17 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223920.0 ave 223920 max 223920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223920 Ave neighs/atom = 111.96000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.230305025494, Press = -1.15653737395869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10468.09 -10468.09 -10533.655 -10533.655 253.74419 253.74419 27108.707 27108.707 2564.7724 2564.7724 94000 -10470.264 -10470.264 -10535.521 -10535.521 252.55161 252.55161 27146.37 27146.37 270.78882 270.78882 Loop time of 54.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.594 ns/day, 15.059 hours/ns, 18.446 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.084 | 54.084 | 54.084 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025968 | 0.025968 | 0.025968 | 0.0 | 0.05 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090393 | 0.090393 | 0.090393 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223950.0 ave 223950 max 223950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223950 Ave neighs/atom = 111.97500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.20716036792, Press = -1.76304470683228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10470.264 -10470.264 -10535.521 -10535.521 252.55161 252.55161 27146.37 27146.37 270.78882 270.78882 95000 -10471.019 -10471.019 -10534.786 -10534.786 246.78466 246.78466 27179.294 27179.294 -1563.3283 -1563.3283 Loop time of 54.4129 on 1 procs for 1000 steps with 2000 atoms Performance: 1.588 ns/day, 15.115 hours/ns, 18.378 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.284 | 54.284 | 54.284 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026014 | 0.026014 | 0.026014 | 0.0 | 0.05 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.090977 | 0.090977 | 0.090977 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223958.0 ave 223958 max 223958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223958 Ave neighs/atom = 111.97900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.201800137993, Press = -1.37201510296772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10471.019 -10471.019 -10534.786 -10534.786 246.78466 246.78466 27179.294 27179.294 -1563.3283 -1563.3283 96000 -10468.07 -10468.07 -10533.277 -10533.277 252.35928 252.35928 27169.812 27169.812 -799.53749 -799.53749 Loop time of 54.3185 on 1 procs for 1000 steps with 2000 atoms Performance: 1.591 ns/day, 15.088 hours/ns, 18.410 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.191 | 54.191 | 54.191 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026081 | 0.026081 | 0.026081 | 0.0 | 0.05 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.090182 | 0.090182 | 0.090182 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.223960930227, Press = -0.827173719359277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10468.07 -10468.07 -10533.277 -10533.277 252.35928 252.35928 27169.812 27169.812 -799.53749 -799.53749 97000 -10470.243 -10470.243 -10535.897 -10535.897 254.08589 254.08589 27128.589 27128.589 1277.5959 1277.5959 Loop time of 54.0375 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.010 hours/ns, 18.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.91 | 53.91 | 53.91 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025991 | 0.025991 | 0.025991 | 0.0 | 0.05 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.090018 | 0.090018 | 0.090018 | 0.0 | 0.17 Other | | 0.01128 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223906.0 ave 223906 max 223906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223906 Ave neighs/atom = 111.95300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.225373142804, Press = -0.765455650875864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10470.243 -10470.243 -10535.897 -10535.897 254.08589 254.08589 27128.589 27128.589 1277.5959 1277.5959 98000 -10467.52 -10467.52 -10533.864 -10533.864 256.75639 256.75639 27123.963 27123.963 1813.6281 1813.6281 Loop time of 54.0642 on 1 procs for 1000 steps with 2000 atoms Performance: 1.598 ns/day, 15.018 hours/ns, 18.497 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.937 | 53.937 | 53.937 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025993 | 0.025993 | 0.025993 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.090201 | 0.090201 | 0.090201 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223944.0 ave 223944 max 223944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223944 Ave neighs/atom = 111.97200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.226623713639, Press = -1.42471033008238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10467.52 -10467.52 -10533.864 -10533.864 256.75639 256.75639 27123.963 27123.963 1813.6281 1813.6281 99000 -10472.697 -10472.697 -10534.734 -10534.734 240.08871 240.08871 27164.281 27164.281 -820.18674 -820.18674 Loop time of 54.6469 on 1 procs for 1000 steps with 2000 atoms Performance: 1.581 ns/day, 15.180 hours/ns, 18.299 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.518 | 54.518 | 54.518 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026332 | 0.026332 | 0.026332 | 0.0 | 0.05 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090866 | 0.090866 | 0.090866 | 0.0 | 0.17 Other | | 0.01157 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223952.0 ave 223952 max 223952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223952 Ave neighs/atom = 111.97600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.213284702194, Press = -1.61847733875663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10472.697 -10472.697 -10534.734 -10534.734 240.08871 240.08871 27164.281 27164.281 -820.18674 -820.18674 100000 -10468.251 -10468.251 -10534.521 -10534.521 256.47249 256.47249 27183.296 27183.296 -1726.3801 -1726.3801 Loop time of 54.1747 on 1 procs for 1000 steps with 2000 atoms Performance: 1.595 ns/day, 15.049 hours/ns, 18.459 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.047 | 54.047 | 54.047 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.090251 | 0.090251 | 0.090251 | 0.0 | 0.17 Other | | 0.01151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223950.0 ave 223950 max 223950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223950 Ave neighs/atom = 111.97500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.202582193558, Press = -1.07135289651974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10468.251 -10468.251 -10534.521 -10534.521 256.47249 256.47249 27183.296 27183.296 -1726.3801 -1726.3801 101000 -10468.818 -10468.818 -10534.835 -10534.835 255.49214 255.49214 27146.479 27146.479 388.8111 388.8111 Loop time of 54.3449 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.096 hours/ns, 18.401 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.217 | 54.217 | 54.217 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025945 | 0.025945 | 0.025945 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090362 | 0.090362 | 0.090362 | 0.0 | 0.17 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223930.0 ave 223930 max 223930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223930 Ave neighs/atom = 111.96500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191965870385, Press = -0.666382114599115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10468.818 -10468.818 -10534.835 -10534.835 255.49214 255.49214 27146.479 27146.479 388.8111 388.8111 102000 -10470.173 -10470.173 -10534.788 -10534.788 250.06741 250.06741 27106.567 27106.567 2520.4691 2520.4691 Loop time of 54.5368 on 1 procs for 1000 steps with 2000 atoms Performance: 1.584 ns/day, 15.149 hours/ns, 18.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.408 | 54.408 | 54.408 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089977 | 0.089977 | 0.089977 | 0.0 | 0.16 Other | | 0.01262 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223928.0 ave 223928 max 223928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223928 Ave neighs/atom = 111.96400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.201283258242, Press = -1.16349728279889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10470.173 -10470.173 -10534.788 -10534.788 250.06741 250.06741 27106.567 27106.567 2520.4691 2520.4691 103000 -10467.928 -10467.928 -10532.125 -10532.125 248.44966 248.44966 27151.138 27151.138 278.43332 278.43332 Loop time of 54.307 on 1 procs for 1000 steps with 2000 atoms Performance: 1.591 ns/day, 15.085 hours/ns, 18.414 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.179 | 54.179 | 54.179 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025851 | 0.025851 | 0.025851 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090702 | 0.090702 | 0.090702 | 0.0 | 0.17 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.200808007164, Press = -1.85936561147847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10467.928 -10467.928 -10532.125 -10532.125 248.44966 248.44966 27151.138 27151.138 278.43332 278.43332 104000 -10470.3 -10470.3 -10535.694 -10535.694 253.08358 253.08358 27188.541 27188.541 -2148.855 -2148.855 Loop time of 54.797 on 1 procs for 1000 steps with 2000 atoms Performance: 1.577 ns/day, 15.221 hours/ns, 18.249 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.669 | 54.669 | 54.669 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090583 | 0.090583 | 0.090583 | 0.0 | 0.17 Other | | 0.01138 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223920.0 ave 223920 max 223920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223920 Ave neighs/atom = 111.96000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.181634102886, Press = -1.1789049338775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10470.3 -10470.3 -10535.694 -10535.694 253.08358 253.08358 27188.541 27188.541 -2148.855 -2148.855 105000 -10469.219 -10469.219 -10534.963 -10534.963 254.43478 254.43478 27158.585 27158.585 -383.8366 -383.8366 Loop time of 54.706 on 1 procs for 1000 steps with 2000 atoms Performance: 1.579 ns/day, 15.196 hours/ns, 18.280 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.578 | 54.578 | 54.578 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025948 | 0.025948 | 0.025948 | 0.0 | 0.05 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.090473 | 0.090473 | 0.090473 | 0.0 | 0.17 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.18347009182, Press = -0.894584820022166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10469.219 -10469.219 -10534.963 -10534.963 254.43478 254.43478 27158.585 27158.585 -383.8366 -383.8366 106000 -10471.251 -10471.251 -10535.123 -10535.123 247.19043 247.19043 27135.744 27135.744 804.51617 804.51617 Loop time of 54.5174 on 1 procs for 1000 steps with 2000 atoms Performance: 1.585 ns/day, 15.144 hours/ns, 18.343 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.385 | 54.385 | 54.385 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026226 | 0.026226 | 0.026226 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.092698 | 0.092698 | 0.092698 | 0.0 | 0.17 Other | | 0.01362 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223964.0 ave 223964 max 223964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223964 Ave neighs/atom = 111.98200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.161302148002, Press = -0.922047864983106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10471.251 -10471.251 -10535.123 -10535.123 247.19043 247.19043 27135.744 27135.744 804.51617 804.51617 107000 -10467.447 -10467.447 -10535.187 -10535.187 262.16407 262.16407 27146.477 27146.477 349.99787 349.99787 Loop time of 54.5741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.583 ns/day, 15.159 hours/ns, 18.324 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.446 | 54.446 | 54.446 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025952 | 0.025952 | 0.025952 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.091044 | 0.091044 | 0.091044 | 0.0 | 0.17 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223924.0 ave 223924 max 223924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223924 Ave neighs/atom = 111.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.162450267007, Press = -1.23851828259721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10467.447 -10467.447 -10535.187 -10535.187 262.16407 262.16407 27146.477 27146.477 349.99787 349.99787 108000 -10470.086 -10470.086 -10533.16 -10533.16 244.10395 244.10395 27186.234 27186.234 -1926.0592 -1926.0592 Loop time of 54.6254 on 1 procs for 1000 steps with 2000 atoms Performance: 1.582 ns/day, 15.174 hours/ns, 18.307 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.492 | 54.492 | 54.492 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026074 | 0.026074 | 0.026074 | 0.0 | 0.05 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.095675 | 0.095675 | 0.095675 | 0.0 | 0.18 Other | | 0.01148 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178301661229, Press = -1.49464309572697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10470.086 -10470.086 -10533.16 -10533.16 244.10395 244.10395 27186.234 27186.234 -1926.0592 -1926.0592 109000 -10469.368 -10469.368 -10535.641 -10535.641 256.48274 256.48274 27193.296 27193.296 -2549.5301 -2549.5301 Loop time of 54.6455 on 1 procs for 1000 steps with 2000 atoms Performance: 1.581 ns/day, 15.179 hours/ns, 18.300 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.517 | 54.517 | 54.517 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026379 | 0.026379 | 0.026379 | 0.0 | 0.05 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.090611 | 0.090611 | 0.090611 | 0.0 | 0.17 Other | | 0.0115 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191716132046, Press = -0.619091512638382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10469.368 -10469.368 -10535.641 -10535.641 256.48274 256.48274 27193.296 27193.296 -2549.5301 -2549.5301 110000 -10468.662 -10468.662 -10534.634 -10534.634 255.31813 255.31813 27133.657 27133.657 1047.3891 1047.3891 Loop time of 54.7926 on 1 procs for 1000 steps with 2000 atoms Performance: 1.577 ns/day, 15.220 hours/ns, 18.251 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.664 | 54.664 | 54.664 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026414 | 0.026414 | 0.026414 | 0.0 | 0.05 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.091132 | 0.091132 | 0.091132 | 0.0 | 0.17 Other | | 0.01139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223936.0 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 111.96800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.172696128909, Press = -0.612979569941088 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10468.662 -10468.662 -10534.634 -10534.634 255.31813 255.31813 27133.657 27133.657 1047.3891 1047.3891 111000 -10473.116 -10473.116 -10536.882 -10536.882 246.78298 246.78298 27124.709 27124.709 1237.3105 1237.3105 Loop time of 54.3504 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.097 hours/ns, 18.399 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.222 | 54.222 | 54.222 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026093 | 0.026093 | 0.026093 | 0.0 | 0.05 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090254 | 0.090254 | 0.090254 | 0.0 | 0.17 Other | | 0.01189 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223936.0 ave 223936 max 223936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223936 Ave neighs/atom = 111.96800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.15690451479, Press = -1.13165599861919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10473.116 -10473.116 -10536.882 -10536.882 246.78298 246.78298 27124.709 27124.709 1237.3105 1237.3105 112000 -10468.271 -10468.271 -10534.195 -10534.195 255.1303 255.1303 27160.627 27160.627 -517.5889 -517.5889 Loop time of 54.5419 on 1 procs for 1000 steps with 2000 atoms Performance: 1.584 ns/day, 15.151 hours/ns, 18.335 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.413 | 54.413 | 54.413 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026147 | 0.026147 | 0.026147 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.091102 | 0.091102 | 0.091102 | 0.0 | 0.17 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223952.0 ave 223952 max 223952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223952 Ave neighs/atom = 111.97600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.149544883763, Press = -1.27892463140836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10468.271 -10468.271 -10534.195 -10534.195 255.1303 255.1303 27160.627 27160.627 -517.5889 -517.5889 113000 -10469.643 -10469.643 -10535.303 -10535.303 254.11162 254.11162 27177.78 27177.78 -1583.2684 -1583.2684 Loop time of 54.4581 on 1 procs for 1000 steps with 2000 atoms Performance: 1.587 ns/day, 15.127 hours/ns, 18.363 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.331 | 54.331 | 54.331 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.09001 | 0.09001 | 0.09001 | 0.0 | 0.17 Other | | 0.01134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.136559926333, Press = -1.02722260422743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10469.643 -10469.643 -10535.303 -10535.303 254.11162 254.11162 27177.78 27177.78 -1583.2684 -1583.2684 114000 -10468.158 -10468.158 -10534.486 -10534.486 256.69797 256.69797 27159.553 27159.553 -468.14087 -468.14087 Loop time of 54.1624 on 1 procs for 1000 steps with 2000 atoms Performance: 1.595 ns/day, 15.045 hours/ns, 18.463 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.035 | 54.035 | 54.035 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02588 | 0.02588 | 0.02588 | 0.0 | 0.05 Output | 5.48e-05 | 5.48e-05 | 5.48e-05 | 0.0 | 0.00 Modify | 0.0904 | 0.0904 | 0.0904 | 0.0 | 0.17 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223910.0 ave 223910 max 223910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223910 Ave neighs/atom = 111.95500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.122476717155, Press = -0.258186263388997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10468.158 -10468.158 -10534.486 -10534.486 256.69797 256.69797 27159.553 27159.553 -468.14087 -468.14087 115000 -10466.914 -10466.914 -10533.162 -10533.162 256.38733 256.38733 27102.575 27102.575 3040.9892 3040.9892 Loop time of 54.0312 on 1 procs for 1000 steps with 2000 atoms Performance: 1.599 ns/day, 15.009 hours/ns, 18.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.904 | 53.904 | 53.904 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 0.05 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089322 | 0.089322 | 0.089322 | 0.0 | 0.17 Other | | 0.01137 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223930.0 ave 223930 max 223930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223930 Ave neighs/atom = 111.96500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.115939966798, Press = -0.699386827637232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10466.914 -10466.914 -10533.162 -10533.162 256.38733 256.38733 27102.575 27102.575 3040.9892 3040.9892 116000 -10470.197 -10470.197 -10535.643 -10535.643 253.28645 253.28645 27139.606 27139.606 661.05735 661.05735 Loop time of 53.955 on 1 procs for 1000 steps with 2000 atoms Performance: 1.601 ns/day, 14.987 hours/ns, 18.534 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.828 | 53.828 | 53.828 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025753 | 0.025753 | 0.025753 | 0.0 | 0.05 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.089623 | 0.089623 | 0.089623 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223940.0 ave 223940 max 223940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223940 Ave neighs/atom = 111.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.129608513607, Press = -1.22736283042218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10470.197 -10470.197 -10535.643 -10535.643 253.28645 253.28645 27139.606 27139.606 661.05735 661.05735 117000 -10465.778 -10465.778 -10530.987 -10530.987 252.36665 252.36665 27175.854 27175.854 -1070.2647 -1070.2647 Loop time of 54.4226 on 1 procs for 1000 steps with 2000 atoms Performance: 1.588 ns/day, 15.117 hours/ns, 18.375 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.293 | 54.293 | 54.293 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025837 | 0.025837 | 0.025837 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.092143 | 0.092143 | 0.092143 | 0.0 | 0.17 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223956.0 ave 223956 max 223956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223956 Ave neighs/atom = 111.97800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.134156625588, Press = -1.15105732621979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10465.778 -10465.778 -10530.987 -10530.987 252.36665 252.36665 27175.854 27175.854 -1070.2647 -1070.2647 118000 -10469.572 -10469.572 -10534.282 -10534.282 250.43236 250.43236 27172.243 27172.243 -1008.5498 -1008.5498 Loop time of 54.72 on 1 procs for 1000 steps with 2000 atoms Performance: 1.579 ns/day, 15.200 hours/ns, 18.275 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.591 | 54.591 | 54.591 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026086 | 0.026086 | 0.026086 | 0.0 | 0.05 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.091286 | 0.091286 | 0.091286 | 0.0 | 0.17 Other | | 0.01159 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.156486108686, Press = -0.763775726296094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10469.572 -10469.572 -10534.282 -10534.282 250.43236 250.43236 27172.243 27172.243 -1008.5498 -1008.5498 119000 -10467.326 -10467.326 -10534.361 -10534.361 259.4302 259.4302 27132.01 27132.01 1352.8329 1352.8329 Loop time of 54.3342 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.093 hours/ns, 18.405 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.205 | 54.205 | 54.205 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026318 | 0.026318 | 0.026318 | 0.0 | 0.05 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.091556 | 0.091556 | 0.091556 | 0.0 | 0.17 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223934.0 ave 223934 max 223934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223934 Ave neighs/atom = 111.96700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.152316980191, Press = -0.514395404392434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10467.326 -10467.326 -10534.361 -10534.361 259.4302 259.4302 27132.01 27132.01 1352.8329 1352.8329 120000 -10469.978 -10469.978 -10535.338 -10535.338 252.94765 252.94765 27075.452 27075.452 4409.1764 4409.1764 Loop time of 54.256 on 1 procs for 1000 steps with 2000 atoms Performance: 1.592 ns/day, 15.071 hours/ns, 18.431 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.128 | 54.128 | 54.128 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025901 | 0.025901 | 0.025901 | 0.0 | 0.05 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.090383 | 0.090383 | 0.090383 | 0.0 | 0.17 Other | | 0.01132 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223942.0 ave 223942 max 223942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223942 Ave neighs/atom = 111.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.158250310292, Press = -1.34895786961518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10469.978 -10469.978 -10535.338 -10535.338 252.94765 252.94765 27075.452 27075.452 4409.1764 4409.1764 121000 -10469.413 -10469.413 -10532.367 -10532.367 243.63886 243.63886 27166.239 27166.239 -637.14346 -637.14346 Loop time of 53.799 on 1 procs for 1000 steps with 2000 atoms Performance: 1.606 ns/day, 14.944 hours/ns, 18.588 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.671 | 53.671 | 53.671 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026018 | 0.026018 | 0.026018 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.090141 | 0.090141 | 0.090141 | 0.0 | 0.17 Other | | 0.01143 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.179841279684, Press = -1.31087568913553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10469.413 -10469.413 -10532.367 -10532.367 243.63886 243.63886 27166.239 27166.239 -637.14346 -637.14346 122000 -10466.99 -10466.99 -10532.896 -10532.896 255.06427 255.06427 27182.414 27182.414 -1405.4643 -1405.4643 Loop time of 54.5662 on 1 procs for 1000 steps with 2000 atoms Performance: 1.583 ns/day, 15.157 hours/ns, 18.326 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.438 | 54.438 | 54.438 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025977 | 0.025977 | 0.025977 | 0.0 | 0.05 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.090672 | 0.090672 | 0.090672 | 0.0 | 0.17 Other | | 0.01133 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186667482072, Press = -0.865931730237584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10466.99 -10466.99 -10532.896 -10532.896 255.06427 255.06427 27182.414 27182.414 -1405.4643 -1405.4643 123000 -10470.071 -10470.071 -10535.002 -10535.002 251.29031 251.29031 27162.816 27162.816 -655.75955 -655.75955 Loop time of 54.2238 on 1 procs for 1000 steps with 2000 atoms Performance: 1.593 ns/day, 15.062 hours/ns, 18.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.095 | 54.095 | 54.095 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090962 | 0.090962 | 0.090962 | 0.0 | 0.17 Other | | 0.01145 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223922.0 ave 223922 max 223922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223922 Ave neighs/atom = 111.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.175072216732, Press = -0.522268049006897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10470.071 -10470.071 -10535.002 -10535.002 251.29031 251.29031 27162.816 27162.816 -655.75955 -655.75955 124000 -10466.926 -10466.926 -10533.373 -10533.373 257.15978 257.15978 27124.365 27124.365 1857.5525 1857.5525 Loop time of 54.3643 on 1 procs for 1000 steps with 2000 atoms Performance: 1.589 ns/day, 15.101 hours/ns, 18.394 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.236 | 54.236 | 54.236 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026122 | 0.026122 | 0.026122 | 0.0 | 0.05 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.090577 | 0.090577 | 0.090577 | 0.0 | 0.17 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223950.0 ave 223950 max 223950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223950 Ave neighs/atom = 111.97500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.180547167181, Press = -0.555358763255855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10466.926 -10466.926 -10533.373 -10533.373 257.15978 257.15978 27124.365 27124.365 1857.5525 1857.5525 125000 -10469.668 -10469.668 -10534.717 -10534.717 251.74684 251.74684 27120.272 27120.272 1849.1627 1849.1627 Loop time of 54.2754 on 1 procs for 1000 steps with 2000 atoms Performance: 1.592 ns/day, 15.076 hours/ns, 18.425 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.148 | 54.148 | 54.148 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026016 | 0.026016 | 0.026016 | 0.0 | 0.05 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.090038 | 0.090038 | 0.090038 | 0.0 | 0.17 Other | | 0.01136 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186799357306, Press = -1.18919554420484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10469.668 -10469.668 -10534.717 -10534.717 251.74684 251.74684 27120.272 27120.272 1849.1627 1849.1627 126000 -10466.374 -10466.374 -10534.269 -10534.269 262.76181 262.76181 27185.28 27185.28 -1731.3967 -1731.3967 Loop time of 54.3433 on 1 procs for 1000 steps with 2000 atoms Performance: 1.590 ns/day, 15.095 hours/ns, 18.402 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.215 | 54.215 | 54.215 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026356 | 0.026356 | 0.026356 | 0.0 | 0.05 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090455 | 0.090455 | 0.090455 | 0.0 | 0.17 Other | | 0.01135 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223948.0 ave 223948 max 223948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223948 Ave neighs/atom = 111.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.206358671996, Press = -1.21429436329856 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10466.374 -10466.374 -10534.269 -10534.269 262.76181 262.76181 27185.28 27185.28 -1731.3967 -1731.3967 127000 -10470.05 -10470.05 -10534.442 -10534.442 249.20411 249.20411 27170.648 27170.648 -1066.747 -1066.747 Loop time of 54.2863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.592 ns/day, 15.080 hours/ns, 18.421 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.159 | 54.159 | 54.159 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025985 | 0.025985 | 0.025985 | 0.0 | 0.05 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.090133 | 0.090133 | 0.090133 | 0.0 | 0.17 Other | | 0.01147 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223926.0 ave 223926 max 223926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223926 Ave neighs/atom = 111.96300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.212764677199, Press = -0.730008850284697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10470.05 -10470.05 -10534.442 -10534.442 249.20411 249.20411 27170.648 27170.648 -1066.747 -1066.747 128000 -10471.927 -10471.927 -10535.379 -10535.379 245.56413 245.56413 27147.028 27147.028 160.68719 160.68719 Loop time of 74.4926 on 1 procs for 1000 steps with 2000 atoms Performance: 1.160 ns/day, 20.692 hours/ns, 13.424 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.294 | 74.294 | 74.294 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026294 | 0.026294 | 0.026294 | 0.0 | 0.04 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.22 Other | | 0.01154 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.216966563525, Press = -0.62563239612213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10471.927 -10471.927 -10535.379 -10535.379 245.56413 245.56413 27147.028 27147.028 160.68719 160.68719 129000 -10468.504 -10468.504 -10532.614 -10532.614 248.11445 248.11445 27133.461 27133.461 1178.6629 1178.6629 Loop time of 75.2021 on 1 procs for 1000 steps with 2000 atoms Performance: 1.149 ns/day, 20.889 hours/ns, 13.297 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.033 | 75.033 | 75.033 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026253 | 0.026253 | 0.026253 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.13134 | 0.13134 | 0.13134 | 0.0 | 0.17 Other | | 0.01168 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223954.0 ave 223954 max 223954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223954 Ave neighs/atom = 111.97700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.20232712779, Press = -0.804338490565065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10468.504 -10468.504 -10532.614 -10532.614 248.11445 248.11445 27133.461 27133.461 1178.6629 1178.6629 130000 -10470.428 -10470.428 -10534.963 -10534.963 249.76015 249.76015 27157.204 27157.204 -353.49737 -353.49737 Loop time of 77.225 on 1 procs for 1000 steps with 2000 atoms Performance: 1.119 ns/day, 21.451 hours/ns, 12.949 timesteps/s 71.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.976 | 76.976 | 76.976 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046515 | 0.046515 | 0.046515 | 0.0 | 0.06 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.1912 | 0.1912 | 0.1912 | 0.0 | 0.25 Other | | 0.01148 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223956.0 ave 223956 max 223956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223956 Ave neighs/atom = 111.97800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191765640207, Press = -1.31279150313958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10470.428 -10470.428 -10534.963 -10534.963 249.76015 249.76015 27157.204 27157.204 -353.49737 -353.49737 131000 -10469.749 -10469.749 -10533.782 -10533.782 247.81548 247.81548 27218.921 27218.921 -3837.9547 -3837.9547 Loop time of 75.205 on 1 procs for 1000 steps with 2000 atoms Performance: 1.149 ns/day, 20.890 hours/ns, 13.297 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.035 | 75.035 | 75.035 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026392 | 0.026392 | 0.026392 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.13112 | 0.13112 | 0.13112 | 0.0 | 0.17 Other | | 0.01239 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223962.0 ave 223962 max 223962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223962 Ave neighs/atom = 111.98100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.193521831902, Press = -0.827756781681151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10469.749 -10469.749 -10533.782 -10533.782 247.81548 247.81548 27218.921 27218.921 -3837.9547 -3837.9547 132000 -10469.026 -10469.026 -10533.73 -10533.73 250.41089 250.41089 27157.674 27157.674 -374.29749 -374.29749 Loop time of 74.3758 on 1 procs for 1000 steps with 2000 atoms Performance: 1.162 ns/day, 20.660 hours/ns, 13.445 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.228 | 74.228 | 74.228 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02628 | 0.02628 | 0.02628 | 0.0 | 0.04 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.15 Other | | 0.01149 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223908.0 ave 223908 max 223908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223908 Ave neighs/atom = 111.95400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.187180625297, Press = -0.435071017374746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10469.026 -10469.026 -10533.73 -10533.73 250.41089 250.41089 27157.674 27157.674 -374.29749 -374.29749 133000 -10468.551 -10468.551 -10535.561 -10535.561 259.33616 259.33616 27132.507 27132.507 972.97843 972.97843 Loop time of 77.5794 on 1 procs for 1000 steps with 2000 atoms Performance: 1.114 ns/day, 21.550 hours/ns, 12.890 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.451 | 77.451 | 77.451 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026204 | 0.026204 | 0.026204 | 0.0 | 0.03 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.090537 | 0.090537 | 0.090537 | 0.0 | 0.12 Other | | 0.0116 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223918.0 ave 223918 max 223918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223918 Ave neighs/atom = 111.95900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.202224082191, Press = -0.646491680776611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10468.551 -10468.551 -10535.561 -10535.561 259.33616 259.33616 27132.507 27132.507 972.97843 972.97843 134000 -10468.874 -10468.874 -10533.79 -10533.79 251.23246 251.23246 27134.403 27134.403 1086.8482 1086.8482 Loop time of 74.7273 on 1 procs for 1000 steps with 2000 atoms Performance: 1.156 ns/day, 20.758 hours/ns, 13.382 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.539 | 74.539 | 74.539 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066239 | 0.066239 | 0.066239 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.1105 | 0.1105 | 0.1105 | 0.0 | 0.15 Other | | 0.01144 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223932.0 ave 223932 max 223932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223932 Ave neighs/atom = 111.96600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.210241756875, Press = -0.963894860761594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10468.874 -10468.874 -10533.79 -10533.79 251.23246 251.23246 27134.403 27134.403 1086.8482 1086.8482 135000 -10469.828 -10469.828 -10535.137 -10535.137 252.75491 252.75491 27181.276 27181.276 -1813.8595 -1813.8595 Loop time of 76.7454 on 1 procs for 1000 steps with 2000 atoms Performance: 1.126 ns/day, 21.318 hours/ns, 13.030 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.616 | 76.616 | 76.616 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026503 | 0.026503 | 0.026503 | 0.0 | 0.03 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.091298 | 0.091298 | 0.091298 | 0.0 | 0.12 Other | | 0.01175 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223938.0 ave 223938 max 223938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223938 Ave neighs/atom = 111.96900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.22767164903, Press = -1.04130421972378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10469.828 -10469.828 -10535.137 -10535.137 252.75491 252.75491 27181.276 27181.276 -1813.8595 -1813.8595 136000 -10466.262 -10466.262 -10534.184 -10534.184 262.86712 262.86712 27220.684 27220.684 -3779.547 -3779.547 Loop time of 74.3465 on 1 procs for 1000 steps with 2000 atoms Performance: 1.162 ns/day, 20.652 hours/ns, 13.451 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.218 | 74.218 | 74.218 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026418 | 0.026418 | 0.026418 | 0.0 | 0.04 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.090893 | 0.090893 | 0.090893 | 0.0 | 0.12 Other | | 0.01156 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223922.0 ave 223922 max 223922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223922 Ave neighs/atom = 111.96100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 27152.2891243973 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0