# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521391771733761*${_u_distance} variable latticeconst_converted equal 3.521391771733761*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52139177173376 Lattice spacing in x,y,z = 3.5213918 3.5213918 3.5213918 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.213918 35.213918 35.213918) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimParkCho_2003_NiW__MO_500937681860_000 pair_coeff * * Ni #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43665.9622831874 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*1*${_u_distance}) variable V0_metal equal 43665.9622831874/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43665.9622831874*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43665.9622831874 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43665.962 43665.962 4212.4284 4212.4284 1000 -17443.87 -17443.87 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81279 -853.81279 Loop time of 111.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.772 ns/day, 31.092 hours/ns, 8.934 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 | 111.65 | 111.65 | 111.65 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042738 | 0.042738 | 0.042738 | 0.0 | 0.04 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.21641 | 0.21641 | 0.21641 | 0.0 | 0.19 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 344000.0 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17443.87 -17443.87 -17624.378 -17624.378 349.20584 349.20584 44225.061 44225.061 -853.81279 -853.81279 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66682 -887.66682 Loop time of 119.613 on 1 procs for 1000 steps with 4000 atoms Performance: 0.722 ns/day, 33.226 hours/ns, 8.360 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.33 | 119.33 | 119.33 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069907 | 0.069907 | 0.069907 | 0.0 | 0.06 Output | 5.63e-05 | 5.63e-05 | 5.63e-05 | 0.0 | 0.00 Modify | 0.19179 | 0.19179 | 0.19179 | 0.0 | 0.16 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360018.0 ave 360018 max 360018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360018 Ave neighs/atom = 90.004500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.609 -17454.609 -17623.77 -17623.77 327.25301 327.25301 44222.94 44222.94 -887.66682 -887.66682 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.1326 523.1326 Loop time of 115.697 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.138 hours/ns, 8.643 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.41 | 115.41 | 115.41 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03986 | 0.03986 | 0.03986 | 0.0 | 0.03 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.20635 | 0.20635 | 0.20635 | 0.0 | 0.18 Other | | 0.03914 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360722.0 ave 360722 max 360722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360722 Ave neighs/atom = 90.180500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17453.858 -17453.858 -17622.126 -17622.126 325.52599 325.52599 44191.003 44191.003 523.1326 523.1326 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.1288 514.1288 Loop time of 115.585 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.107 hours/ns, 8.652 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.27 | 115.27 | 115.27 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039105 | 0.039105 | 0.039105 | 0.0 | 0.03 Output | 6.56e-05 | 6.56e-05 | 6.56e-05 | 0.0 | 0.00 Modify | 0.23259 | 0.23259 | 0.23259 | 0.0 | 0.20 Other | | 0.03915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361338.0 ave 361338 max 361338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361338 Ave neighs/atom = 90.334500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17450.643 -17450.643 -17625.437 -17625.437 338.15071 338.15071 44188.212 44188.212 514.1288 514.1288 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36332 326.36332 44199.096 44199.096 24.88976 24.88976 Loop time of 120.645 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.513 hours/ns, 8.289 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.37 | 120.37 | 120.37 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03929 | 0.03929 | 0.03929 | 0.0 | 0.03 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21301 | 0.21301 | 0.21301 | 0.0 | 0.18 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360932.0 ave 360932 max 360932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360932 Ave neighs/atom = 90.233000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.186923146539, Press = -457.137469640643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17455.811 -17455.811 -17624.511 -17624.511 326.36332 326.36332 44199.096 44199.096 24.88976 24.88976 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69747 335.69747 44248.817 44248.817 -1803.0277 -1803.0277 Loop time of 125.11 on 1 procs for 1000 steps with 4000 atoms Performance: 0.691 ns/day, 34.753 hours/ns, 7.993 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.78 | 124.78 | 124.78 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040015 | 0.040015 | 0.040015 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.22969 | 0.22969 | 0.22969 | 0.0 | 0.18 Other | | 0.05949 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360782.0 ave 360782 max 360782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360782 Ave neighs/atom = 90.195500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.69365635571, Press = -17.2364642029151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.586 -17449.586 -17623.112 -17623.112 335.69747 335.69747 44248.817 44248.817 -1803.0277 -1803.0277 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73397 332.73397 44179.77 44179.77 566.00074 566.00074 Loop time of 117.564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.657 hours/ns, 8.506 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.28 | 117.28 | 117.28 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039474 | 0.039474 | 0.039474 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.2071 | 0.2071 | 0.2071 | 0.0 | 0.18 Other | | 0.03923 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360462.0 ave 360462 max 360462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360462 Ave neighs/atom = 90.115500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.979382098492, Press = 29.8156375021002 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17455.624 -17455.624 -17627.618 -17627.618 332.73397 332.73397 44179.77 44179.77 566.00074 566.00074 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7596 2684.7596 Loop time of 125.425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.689 ns/day, 34.840 hours/ns, 7.973 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.17 | 125.17 | 125.17 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042977 | 0.042977 | 0.042977 | 0.0 | 0.03 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.17075 | 0.17075 | 0.17075 | 0.0 | 0.14 Other | | 0.03962 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360356.0 ave 360356 max 360356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360356 Ave neighs/atom = 90.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.926839550772, Press = -9.0873709397549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17451.898 -17451.898 -17625.065 -17625.065 335.00256 335.00256 44135.688 44135.688 2684.7596 2684.7596 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11493 332.11493 44195.006 44195.006 -156.43447 -156.43447 Loop time of 115.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.746 ns/day, 32.184 hours/ns, 8.631 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.61 | 115.61 | 115.61 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039535 | 0.039535 | 0.039535 | 0.0 | 0.03 Output | 3.83e-05 | 3.83e-05 | 3.83e-05 | 0.0 | 0.00 Modify | 0.19261 | 0.19261 | 0.19261 | 0.0 | 0.17 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361652.0 ave 361652 max 361652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361652 Ave neighs/atom = 90.413000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.605830468961, Press = -14.2747218677659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17456.684 -17456.684 -17628.358 -17628.358 332.11493 332.11493 44195.006 44195.006 -156.43447 -156.43447 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81853 330.81853 44217.769 44217.769 -676.64847 -676.64847 Loop time of 117.566 on 1 procs for 1000 steps with 4000 atoms Performance: 0.735 ns/day, 32.657 hours/ns, 8.506 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.32 | 117.32 | 117.32 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060057 | 0.060057 | 0.060057 | 0.0 | 0.05 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16803 | 0.16803 | 0.16803 | 0.0 | 0.14 Other | | 0.01933 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360156.0 ave 360156 max 360156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360156 Ave neighs/atom = 90.039000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.757070315515, Press = -3.691484374187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17452.312 -17452.312 -17623.316 -17623.316 330.81853 330.81853 44217.769 44217.769 -676.64847 -676.64847 11000 -17457.39 -17457.39 -17627.562 -17627.562 329.21111 329.21111 44188.626 44188.626 59.213 59.213 Loop time of 117.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.734 ns/day, 32.681 hours/ns, 8.500 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.4 | 117.4 | 117.4 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03991 | 0.03991 | 0.03991 | 0.0 | 0.03 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.18687 | 0.18687 | 0.18687 | 0.0 | 0.16 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360652.0 ave 360652 max 360652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360652 Ave neighs/atom = 90.163000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.000102902617, Press = -1.13025834991596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17457.39 -17457.39 -17627.562 -17627.562 329.21111 329.21111 44188.626 44188.626 59.213 59.213 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18562 334.18562 44156.712 44156.712 1604.3986 1604.3986 Loop time of 112.634 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.287 hours/ns, 8.878 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.33 | 112.33 | 112.33 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040319 | 0.040319 | 0.040319 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.2282 | 0.2282 | 0.2282 | 0.0 | 0.20 Other | | 0.03926 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360940.0 ave 360940 max 360940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360940 Ave neighs/atom = 90.235000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.948494581022, Press = -2.2874196033962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17454.022 -17454.022 -17626.766 -17626.766 334.18562 334.18562 44156.712 44156.712 1604.3986 1604.3986 13000 -17452.457 -17452.457 -17620.794 -17620.794 325.66074 325.66074 44201.928 44201.928 281.2031 281.2031 Loop time of 120.728 on 1 procs for 1000 steps with 4000 atoms Performance: 0.716 ns/day, 33.536 hours/ns, 8.283 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.48 | 120.48 | 120.48 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039091 | 0.039091 | 0.039091 | 0.0 | 0.03 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.18972 | 0.18972 | 0.18972 | 0.0 | 0.16 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361434.0 ave 361434 max 361434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361434 Ave neighs/atom = 90.358500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.693842375913, Press = -11.5212956684714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17452.457 -17452.457 -17620.794 -17620.794 325.66074 325.66074 44201.928 44201.928 281.2031 281.2031 14000 -17458.589 -17458.589 -17626.775 -17626.775 325.36842 325.36842 44248.179 44248.179 -2250.902 -2250.902 Loop time of 118.561 on 1 procs for 1000 steps with 4000 atoms Performance: 0.729 ns/day, 32.934 hours/ns, 8.434 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.27 | 118.27 | 118.27 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039479 | 0.039479 | 0.039479 | 0.0 | 0.03 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.23175 | 0.23175 | 0.23175 | 0.0 | 0.20 Other | | 0.01945 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360986.0 ave 360986 max 360986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360986 Ave neighs/atom = 90.246500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.651380907123, Press = -1.23589914306008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17458.589 -17458.589 -17626.775 -17626.775 325.36842 325.36842 44248.179 44248.179 -2250.902 -2250.902 15000 -17451.53 -17451.53 -17623.066 -17623.066 331.84698 331.84698 44186.326 44186.326 782.63068 782.63068 Loop time of 115.597 on 1 procs for 1000 steps with 4000 atoms Performance: 0.747 ns/day, 32.110 hours/ns, 8.651 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.28 | 115.28 | 115.28 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039445 | 0.039445 | 0.039445 | 0.0 | 0.03 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.26053 | 0.26053 | 0.26053 | 0.0 | 0.23 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359642.0 ave 359642 max 359642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359642 Ave neighs/atom = 89.910500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.66989239788, Press = 1.76254271664788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17451.53 -17451.53 -17623.066 -17623.066 331.84698 331.84698 44186.326 44186.326 782.63068 782.63068 16000 -17448.809 -17448.809 -17623.782 -17623.782 338.49706 338.49706 44197.11 44197.11 363.66356 363.66356 Loop time of 117.206 on 1 procs for 1000 steps with 4000 atoms Performance: 0.737 ns/day, 32.557 hours/ns, 8.532 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.86 | 116.86 | 116.86 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059839 | 0.059839 | 0.059839 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.2701 | 0.2701 | 0.2701 | 0.0 | 0.23 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361188.0 ave 361188 max 361188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361188 Ave neighs/atom = 90.297000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.698131845413, Press = -2.49016352067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17448.809 -17448.809 -17623.782 -17623.782 338.49706 338.49706 44197.11 44197.11 363.66356 363.66356 17000 -17451.482 -17451.482 -17623.66 -17623.66 333.09109 333.09109 44202.87 44202.87 18.754569 18.754569 Loop time of 119.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.179 hours/ns, 8.372 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.21 | 119.21 | 119.21 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040134 | 0.040134 | 0.040134 | 0.0 | 0.03 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.17892 | 0.17892 | 0.17892 | 0.0 | 0.15 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360684.0 ave 360684 max 360684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360684 Ave neighs/atom = 90.171000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.637464178701, Press = -1.51782112904988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17451.482 -17451.482 -17623.66 -17623.66 333.09109 333.09109 44202.87 44202.87 18.754569 18.754569 18000 -17459.337 -17459.337 -17626.823 -17626.823 324.01364 324.01364 44179.975 44179.975 538.50815 538.50815 Loop time of 119.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.720 ns/day, 33.315 hours/ns, 8.338 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.64 | 119.64 | 119.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039387 | 0.039387 | 0.039387 | 0.0 | 0.03 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.19665 | 0.19665 | 0.19665 | 0.0 | 0.16 Other | | 0.05917 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360642.0 ave 360642 max 360642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360642 Ave neighs/atom = 90.160500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.529166121254, Press = -1.9292855120588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17459.337 -17459.337 -17626.823 -17626.823 324.01364 324.01364 44179.975 44179.975 538.50815 538.50815 19000 -17453.807 -17453.807 -17623.236 -17623.236 327.77135 327.77135 44198.594 44198.594 113.31889 113.31889 Loop time of 117.87 on 1 procs for 1000 steps with 4000 atoms Performance: 0.733 ns/day, 32.742 hours/ns, 8.484 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.54 | 117.54 | 117.54 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059372 | 0.059372 | 0.059372 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.25107 | 0.25107 | 0.25107 | 0.0 | 0.21 Other | | 0.01935 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360690.0 ave 360690 max 360690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360690 Ave neighs/atom = 90.172500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.528354964393, Press = -2.02250610521443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17453.807 -17453.807 -17623.236 -17623.236 327.77135 327.77135 44198.594 44198.594 113.31889 113.31889 20000 -17452.861 -17452.861 -17625.362 -17625.362 333.71418 333.71418 44194.945 44194.945 167.8708 167.8708 Loop time of 119.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.182 hours/ns, 8.371 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.21 | 119.21 | 119.21 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039039 | 0.039039 | 0.039039 | 0.0 | 0.03 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18654 | 0.18654 | 0.18654 | 0.0 | 0.16 Other | | 0.01997 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361124.0 ave 361124 max 361124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361124 Ave neighs/atom = 90.281000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.584111774268, Press = -2.14336960018828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17452.861 -17452.861 -17625.362 -17625.362 333.71418 333.71418 44194.945 44194.945 167.8708 167.8708 21000 -17455.172 -17455.172 -17627.381 -17627.381 333.14987 333.14987 44205.584 44205.584 -567.70289 -567.70289 Loop time of 118.208 on 1 procs for 1000 steps with 4000 atoms Performance: 0.731 ns/day, 32.836 hours/ns, 8.460 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.96 | 117.96 | 117.96 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039414 | 0.039414 | 0.039414 | 0.0 | 0.03 Output | 6.26e-05 | 6.26e-05 | 6.26e-05 | 0.0 | 0.00 Modify | 0.18672 | 0.18672 | 0.18672 | 0.0 | 0.16 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360906.0 ave 360906 max 360906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360906 Ave neighs/atom = 90.226500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.618022359764, Press = -2.66968088461328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17455.172 -17455.172 -17627.381 -17627.381 333.14987 333.14987 44205.584 44205.584 -567.70289 -567.70289 22000 -17449.974 -17449.974 -17620.7 -17620.7 330.28109 330.28109 44246.078 44246.078 -1566.5696 -1566.5696 Loop time of 117.982 on 1 procs for 1000 steps with 4000 atoms Performance: 0.732 ns/day, 32.773 hours/ns, 8.476 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.74 | 117.74 | 117.74 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039514 | 0.039514 | 0.039514 | 0.0 | 0.03 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.18703 | 0.18703 | 0.18703 | 0.0 | 0.16 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360654.0 ave 360654 max 360654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360654 Ave neighs/atom = 90.163500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.647620255217, Press = -0.443763030131736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17449.974 -17449.974 -17620.7 -17620.7 330.28109 330.28109 44246.078 44246.078 -1566.5696 -1566.5696 23000 -17458.183 -17458.183 -17627.248 -17627.248 327.06733 327.06733 44164.946 44164.946 1113.8526 1113.8526 Loop time of 121.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.714 ns/day, 33.632 hours/ns, 8.259 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.84 | 120.84 | 120.84 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039442 | 0.039442 | 0.039442 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.17315 | 0.17315 | 0.17315 | 0.0 | 0.14 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360342.0 ave 360342 max 360342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360342 Ave neighs/atom = 90.085500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.614235934904, Press = 1.61087920441418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17458.183 -17458.183 -17627.248 -17627.248 327.06733 327.06733 44164.946 44164.946 1113.8526 1113.8526 24000 -17451.905 -17451.905 -17623.75 -17623.75 332.44663 332.44663 44156.202 44156.202 1871.8334 1871.8334 Loop time of 113.101 on 1 procs for 1000 steps with 4000 atoms Performance: 0.764 ns/day, 31.417 hours/ns, 8.842 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.84 | 112.84 | 112.84 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059453 | 0.059453 | 0.059453 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.18628 | 0.18628 | 0.18628 | 0.0 | 0.16 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360936.0 ave 360936 max 360936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360936 Ave neighs/atom = 90.234000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.527435848866, Press = -2.45284222551576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17451.905 -17451.905 -17623.75 -17623.75 332.44663 332.44663 44156.202 44156.202 1871.8334 1871.8334 25000 -17457.371 -17457.371 -17629.709 -17629.709 333.39948 333.39948 44217.903 44217.903 -1300.0226 -1300.0226 Loop time of 109.332 on 1 procs for 1000 steps with 4000 atoms Performance: 0.790 ns/day, 30.370 hours/ns, 9.146 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.06 | 109.06 | 109.06 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040979 | 0.040979 | 0.040979 | 0.0 | 0.04 Output | 4.85e-05 | 4.85e-05 | 4.85e-05 | 0.0 | 0.00 Modify | 0.21318 | 0.21318 | 0.21318 | 0.0 | 0.19 Other | | 0.01956 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361758.0 ave 361758 max 361758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361758 Ave neighs/atom = 90.439500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.536048967289, Press = -3.93016648961217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17457.371 -17457.371 -17629.709 -17629.709 333.39948 333.39948 44217.903 44217.903 -1300.0226 -1300.0226 26000 -17449.978 -17449.978 -17626.816 -17626.816 342.10521 342.10521 44229.238 44229.238 -1379.0168 -1379.0168 Loop time of 107.977 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 29.994 hours/ns, 9.261 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.71 | 107.71 | 107.71 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039297 | 0.039297 | 0.039297 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.20825 | 0.20825 | 0.20825 | 0.0 | 0.19 Other | | 0.0192 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359618.0 ave 359618 max 359618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359618 Ave neighs/atom = 89.904500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.467730862169, Press = -0.724803299355459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17449.978 -17449.978 -17626.816 -17626.816 342.10521 342.10521 44229.238 44229.238 -1379.0168 -1379.0168 27000 -17451.917 -17451.917 -17623.82 -17623.82 332.55706 332.55706 44192.391 44192.391 454.94031 454.94031 Loop time of 106.298 on 1 procs for 1000 steps with 4000 atoms Performance: 0.813 ns/day, 29.527 hours/ns, 9.408 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.99 | 105.99 | 105.99 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039301 | 0.039301 | 0.039301 | 0.0 | 0.04 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.24722 | 0.24722 | 0.24722 | 0.0 | 0.23 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360008.0 ave 360008 max 360008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360008 Ave neighs/atom = 90.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.478691260613, Press = -0.219417525681767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17451.917 -17451.917 -17623.82 -17623.82 332.55706 332.55706 44192.391 44192.391 454.94031 454.94031 28000 -17453.853 -17453.853 -17627.597 -17627.597 336.12078 336.12078 44189.734 44189.734 224.62517 224.62517 Loop time of 107.918 on 1 procs for 1000 steps with 4000 atoms Performance: 0.801 ns/day, 29.977 hours/ns, 9.266 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.66 | 107.66 | 107.66 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039253 | 0.039253 | 0.039253 | 0.0 | 0.04 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.19602 | 0.19602 | 0.19602 | 0.0 | 0.18 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361128.0 ave 361128 max 361128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361128 Ave neighs/atom = 90.282000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.591136165457, Press = -1.54212214175251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17453.853 -17453.853 -17627.597 -17627.597 336.12078 336.12078 44189.734 44189.734 224.62517 224.62517 29000 -17445.544 -17445.544 -17622.244 -17622.244 341.83927 341.83927 44217.848 44217.848 -350.57502 -350.57502 Loop time of 104.599 on 1 procs for 1000 steps with 4000 atoms Performance: 0.826 ns/day, 29.055 hours/ns, 9.560 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.35 | 104.35 | 104.35 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039234 | 0.039234 | 0.039234 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.18631 | 0.18631 | 0.18631 | 0.0 | 0.18 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360514.0 ave 360514 max 360514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360514 Ave neighs/atom = 90.128500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.649237018849, Press = -1.38122910478511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17445.544 -17445.544 -17622.244 -17622.244 341.83927 341.83927 44217.848 44217.848 -350.57502 -350.57502 30000 -17456.813 -17456.813 -17627.178 -17627.178 329.58207 329.58207 44204.549 44204.549 -504.04879 -504.04879 Loop time of 99.5946 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.665 hours/ns, 10.041 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.365 | 99.365 | 99.365 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039312 | 0.039312 | 0.039312 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16637 | 0.16637 | 0.16637 | 0.0 | 0.17 Other | | 0.02417 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360556.0 ave 360556 max 360556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360556 Ave neighs/atom = 90.139000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.755939063093, Press = -0.9247400599818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17456.813 -17456.813 -17627.178 -17627.178 329.58207 329.58207 44204.549 44204.549 -504.04879 -504.04879 31000 -17452.547 -17452.547 -17626.084 -17626.084 335.71853 335.71853 44190.615 44190.615 251.11649 251.11649 Loop time of 97.9798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.882 ns/day, 27.217 hours/ns, 10.206 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.743 | 97.743 | 97.743 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039276 | 0.039276 | 0.039276 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.17755 | 0.17755 | 0.17755 | 0.0 | 0.18 Other | | 0.02007 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360244.0 ave 360244 max 360244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360244 Ave neighs/atom = 90.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.748068758527, Press = -0.199930866564508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17452.547 -17452.547 -17626.084 -17626.084 335.71853 335.71853 44190.615 44190.615 251.11649 251.11649 32000 -17457.807 -17457.807 -17628.933 -17628.933 331.0534 331.0534 44156.725 44156.725 1364.5473 1364.5473 Loop time of 98.5407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.372 hours/ns, 10.148 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.313 | 98.313 | 98.313 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039771 | 0.039771 | 0.039771 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.16852 | 0.16852 | 0.16852 | 0.0 | 0.17 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360708.0 ave 360708 max 360708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360708 Ave neighs/atom = 90.177000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.688835511206, Press = -1.34588919071442 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17457.807 -17457.807 -17628.933 -17628.933 331.0534 331.0534 44156.725 44156.725 1364.5473 1364.5473 33000 -17451.008 -17451.008 -17623.913 -17623.913 334.49782 334.49782 44214.824 44214.824 -522.7685 -522.7685 Loop time of 99.7665 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.713 hours/ns, 10.023 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.541 | 99.541 | 99.541 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039473 | 0.039473 | 0.039473 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 0.17 Other | | 0.01909 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360870.0 ave 360870 max 360870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360870 Ave neighs/atom = 90.217500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.638656857167, Press = -3.28155375711351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17451.008 -17451.008 -17623.913 -17623.913 334.49782 334.49782 44214.824 44214.824 -522.7685 -522.7685 34000 -17458.041 -17458.041 -17624.741 -17624.741 322.49394 322.49394 44247.475 44247.475 -2071.3977 -2071.3977 Loop time of 99.4927 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.637 hours/ns, 10.051 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.247 | 99.247 | 99.247 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039272 | 0.039272 | 0.039272 | 0.0 | 0.04 Output | 4.57e-05 | 4.57e-05 | 4.57e-05 | 0.0 | 0.00 Modify | 0.18748 | 0.18748 | 0.18748 | 0.0 | 0.19 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360404.0 ave 360404 max 360404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360404 Ave neighs/atom = 90.101000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.612753372517, Press = -0.892284865475763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17458.041 -17458.041 -17624.741 -17624.741 322.49394 322.49394 44247.475 44247.475 -2071.3977 -2071.3977 35000 -17450.314 -17450.314 -17623.329 -17623.329 334.70834 334.70834 44193.45 44193.45 409.60866 409.60866 Loop time of 101.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.057 hours/ns, 9.900 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.74 | 100.74 | 100.74 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039072 | 0.039072 | 0.039072 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.20658 | 0.20658 | 0.20658 | 0.0 | 0.20 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359580.0 ave 359580 max 359580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359580 Ave neighs/atom = 89.895000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.620346460074, Press = 0.615789488879134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17450.314 -17450.314 -17623.329 -17623.329 334.70834 334.70834 44193.45 44193.45 409.60866 409.60866 36000 -17454.472 -17454.472 -17627.102 -17627.102 333.9646 333.9646 44177.223 44177.223 618.16877 618.16877 Loop time of 101.18 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.105 hours/ns, 9.883 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.95 | 100.95 | 100.95 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039565 | 0.039565 | 0.039565 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16645 | 0.16645 | 0.16645 | 0.0 | 0.16 Other | | 0.01893 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360804.0 ave 360804 max 360804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360804 Ave neighs/atom = 90.201000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.634709767615, Press = -0.965397041150331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17454.472 -17454.472 -17627.102 -17627.102 333.9646 333.9646 44177.223 44177.223 618.16877 618.16877 37000 -17452.099 -17452.099 -17625.014 -17625.014 334.51621 334.51621 44200.425 44200.425 -119.45387 -119.45387 Loop time of 99.6602 on 1 procs for 1000 steps with 4000 atoms Performance: 0.867 ns/day, 27.683 hours/ns, 10.034 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.415 | 99.415 | 99.415 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039452 | 0.039452 | 0.039452 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.1866 | 0.1866 | 0.1866 | 0.0 | 0.19 Other | | 0.01927 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361132.0 ave 361132 max 361132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361132 Ave neighs/atom = 90.283000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.660211622343, Press = -1.54839798386111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17452.099 -17452.099 -17625.014 -17625.014 334.51621 334.51621 44200.425 44200.425 -119.45387 -119.45387 38000 -17451.225 -17451.225 -17624.108 -17624.108 334.45464 334.45464 44219.549 44219.549 -874.75233 -874.75233 Loop time of 99.4891 on 1 procs for 1000 steps with 4000 atoms Performance: 0.868 ns/day, 27.636 hours/ns, 10.051 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.23 | 99.23 | 99.23 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039451 | 0.039451 | 0.039451 | 0.0 | 0.04 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.18028 | 0.18028 | 0.18028 | 0.0 | 0.18 Other | | 0.03939 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360860.0 ave 360860 max 360860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360860 Ave neighs/atom = 90.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.65591463028, Press = -0.98643456573976 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17451.225 -17451.225 -17624.108 -17624.108 334.45464 334.45464 44219.549 44219.549 -874.75233 -874.75233 39000 -17457.314 -17457.314 -17626.703 -17626.703 327.69397 327.69397 44181.401 44181.401 420.59833 420.59833 Loop time of 99.8914 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.748 hours/ns, 10.011 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.664 | 99.664 | 99.664 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039009 | 0.039009 | 0.039009 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16905 | 0.16905 | 0.16905 | 0.0 | 0.17 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360874.0 ave 360874 max 360874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360874 Ave neighs/atom = 90.218500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.67918065061, Press = 0.785449743685433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17457.314 -17457.314 -17626.703 -17626.703 327.69397 327.69397 44181.401 44181.401 420.59833 420.59833 40000 -17452.081 -17452.081 -17626.468 -17626.468 337.36385 337.36385 44139.35 44139.35 2324.9731 2324.9731 Loop time of 100.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.036 hours/ns, 9.908 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.67 | 100.67 | 100.67 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039251 | 0.039251 | 0.039251 | 0.0 | 0.04 Output | 3.88e-05 | 3.88e-05 | 3.88e-05 | 0.0 | 0.00 Modify | 0.19704 | 0.19704 | 0.19704 | 0.0 | 0.20 Other | | 0.01916 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360980.0 ave 360980 max 360980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360980 Ave neighs/atom = 90.245000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.639850259351, Press = -1.56131410748737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17452.081 -17452.081 -17626.468 -17626.468 337.36385 337.36385 44139.35 44139.35 2324.9731 2324.9731 41000 -17458.486 -17458.486 -17629.127 -17629.127 330.11737 330.11737 44198.489 44198.489 -521.61145 -521.61145 Loop time of 101.004 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.057 hours/ns, 9.901 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.78 | 100.78 | 100.78 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039029 | 0.039029 | 0.039029 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16602 | 0.16602 | 0.16602 | 0.0 | 0.16 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361766.0 ave 361766 max 361766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361766 Ave neighs/atom = 90.441500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.615075994498, Press = -2.51740131550891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17458.486 -17458.486 -17629.127 -17629.127 330.11737 330.11737 44198.489 44198.489 -521.61145 -521.61145 42000 -17452.363 -17452.363 -17624.143 -17624.143 332.32107 332.32107 44230.309 44230.309 -1228.9752 -1228.9752 Loop time of 99.8916 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.748 hours/ns, 10.011 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.668 | 99.668 | 99.668 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038439 | 0.038439 | 0.038439 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16638 | 0.16638 | 0.16638 | 0.0 | 0.17 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360428.0 ave 360428 max 360428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360428 Ave neighs/atom = 90.107000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.622476261936, Press = -0.840904694533166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17452.363 -17452.363 -17624.143 -17624.143 332.32107 332.32107 44230.309 44230.309 -1228.9752 -1228.9752 43000 -17454.958 -17454.958 -17626.715 -17626.715 332.27656 332.27656 44188.774 44188.774 143.59046 143.59046 Loop time of 99.7212 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.700 hours/ns, 10.028 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.491 | 99.491 | 99.491 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037984 | 0.037984 | 0.037984 | 0.0 | 0.04 Output | 4.03e-05 | 4.03e-05 | 4.03e-05 | 0.0 | 0.00 Modify | 0.1729 | 0.1729 | 0.1729 | 0.0 | 0.17 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360322.0 ave 360322 max 360322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360322 Ave neighs/atom = 90.080500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.652920385723, Press = -0.121954379399801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17454.958 -17454.958 -17626.715 -17626.715 332.27656 332.27656 44188.774 44188.774 143.59046 143.59046 44000 -17458.442 -17458.442 -17627.786 -17627.786 327.60611 327.60611 44162.121 44162.121 1134.2766 1134.2766 Loop time of 101.338 on 1 procs for 1000 steps with 4000 atoms Performance: 0.853 ns/day, 28.149 hours/ns, 9.868 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.11 | 101.11 | 101.11 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038378 | 0.038378 | 0.038378 | 0.0 | 0.04 Output | 6.13e-05 | 6.13e-05 | 6.13e-05 | 0.0 | 0.00 Modify | 0.16794 | 0.16794 | 0.16794 | 0.0 | 0.17 Other | | 0.01889 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360640.0 ave 360640 max 360640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360640 Ave neighs/atom = 90.160000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.677023468891, Press = -0.752216010321616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17458.442 -17458.442 -17627.786 -17627.786 327.60611 327.60611 44162.121 44162.121 1134.2766 1134.2766 45000 -17451.841 -17451.841 -17622.41 -17622.41 329.97609 329.97609 44193.479 44193.479 434.75812 434.75812 Loop time of 102.259 on 1 procs for 1000 steps with 4000 atoms Performance: 0.845 ns/day, 28.405 hours/ns, 9.779 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.03 | 102.03 | 102.03 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038308 | 0.038308 | 0.038308 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.16696 | 0.16696 | 0.16696 | 0.0 | 0.16 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360652.0 ave 360652 max 360652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360652 Ave neighs/atom = 90.163000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.647053659651, Press = -1.34420040805069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17451.841 -17451.841 -17622.41 -17622.41 329.97609 329.97609 44193.479 44193.479 434.75812 434.75812 46000 -17457.669 -17457.669 -17627.71 -17627.71 328.95511 328.95511 44201.609 44201.609 -531.71806 -531.71806 Loop time of 101.075 on 1 procs for 1000 steps with 4000 atoms Performance: 0.855 ns/day, 28.076 hours/ns, 9.894 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.85 | 100.85 | 100.85 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038316 | 0.038316 | 0.038316 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16703 | 0.16703 | 0.16703 | 0.0 | 0.17 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361238.0 ave 361238 max 361238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361238 Ave neighs/atom = 90.309500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.611525591592, Press = -0.794560404342893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17457.669 -17457.669 -17627.71 -17627.71 328.95511 328.95511 44201.609 44201.609 -531.71806 -531.71806 47000 -17455.311 -17455.311 -17624.723 -17624.723 327.73874 327.73874 44179.659 44179.659 660.90577 660.90577 Loop time of 99.3315 on 1 procs for 1000 steps with 4000 atoms Performance: 0.870 ns/day, 27.592 hours/ns, 10.067 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.108 | 99.108 | 99.108 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038738 | 0.038738 | 0.038738 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.17 Other | | 0.01896 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360436.0 ave 360436 max 360436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360436 Ave neighs/atom = 90.109000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.617798942036, Press = -0.602184488366049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17455.311 -17455.311 -17624.723 -17624.723 327.73874 327.73874 44179.659 44179.659 660.90577 660.90577 48000 -17449.342 -17449.342 -17624.385 -17624.385 338.63337 338.63337 44182.494 44182.494 760.90601 760.90601 Loop time of 100.637 on 1 procs for 1000 steps with 4000 atoms Performance: 0.859 ns/day, 27.955 hours/ns, 9.937 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.39 | 100.39 | 100.39 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038537 | 0.038537 | 0.038537 | 0.0 | 0.04 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.18567 | 0.18567 | 0.18567 | 0.0 | 0.18 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361294.0 ave 361294 max 361294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361294 Ave neighs/atom = 90.323500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.627342593952, Press = -1.55325015591254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17449.342 -17449.342 -17624.385 -17624.385 338.63337 338.63337 44182.494 44182.494 760.90601 760.90601 49000 -17451.513 -17451.513 -17623.217 -17623.217 332.17146 332.17146 44253.583 44253.583 -2113.0445 -2113.0445 Loop time of 100.185 on 1 procs for 1000 steps with 4000 atoms Performance: 0.862 ns/day, 27.829 hours/ns, 9.982 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.959 | 99.959 | 99.959 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03965 | 0.03965 | 0.03965 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16662 | 0.16662 | 0.16662 | 0.0 | 0.17 Other | | 0.01915 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361130.0 ave 361130 max 361130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361130 Ave neighs/atom = 90.282500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.65497508271, Press = -1.91439095848471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17451.513 -17451.513 -17623.217 -17623.217 332.17146 332.17146 44253.583 44253.583 -2113.0445 -2113.0445 50000 -17454.459 -17454.459 -17628.023 -17628.023 335.7707 335.7707 44231.87 44231.87 -1685.7428 -1685.7428 Loop time of 100.698 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.972 hours/ns, 9.931 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.47 | 100.47 | 100.47 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038815 | 0.038815 | 0.038815 | 0.0 | 0.04 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.16 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360044.0 ave 360044 max 360044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360044 Ave neighs/atom = 90.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.660964612426, Press = 0.405956089592513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17454.459 -17454.459 -17628.023 -17628.023 335.7707 335.7707 44231.87 44231.87 -1685.7428 -1685.7428 51000 -17448.236 -17448.236 -17622.836 -17622.836 337.77681 337.77681 44173.113 44173.113 1316.0905 1316.0905 Loop time of 100.99 on 1 procs for 1000 steps with 4000 atoms Performance: 0.856 ns/day, 28.053 hours/ns, 9.902 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.77 | 100.77 | 100.77 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038379 | 0.038379 | 0.038379 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16651 | 0.16651 | 0.16651 | 0.0 | 0.16 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360184.0 ave 360184 max 360184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360184 Ave neighs/atom = 90.046000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.688940711758, Press = -0.246786414022421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17448.236 -17448.236 -17622.836 -17622.836 337.77681 337.77681 44173.113 44173.113 1316.0905 1316.0905 52000 -17453.694 -17453.694 -17624.54 -17624.54 330.51242 330.51242 44186.35 44186.35 553.15746 553.15746 Loop time of 100.077 on 1 procs for 1000 steps with 4000 atoms Performance: 0.863 ns/day, 27.799 hours/ns, 9.992 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.835 | 99.835 | 99.835 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038024 | 0.038024 | 0.038024 | 0.0 | 0.04 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.1856 | 0.1856 | 0.1856 | 0.0 | 0.19 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361818.0 ave 361818 max 361818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361818 Ave neighs/atom = 90.454500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.722721099658, Press = -1.19726677646776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17453.694 -17453.694 -17624.54 -17624.54 330.51242 330.51242 44186.35 44186.35 553.15746 553.15746 53000 -17449.379 -17449.379 -17620.503 -17620.503 331.05176 331.05176 44221.551 44221.551 -462.54561 -462.54561 Loop time of 101.216 on 1 procs for 1000 steps with 4000 atoms Performance: 0.854 ns/day, 28.115 hours/ns, 9.880 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.9 | 100.9 | 100.9 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03841 | 0.03841 | 0.03841 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.2571 | 0.2571 | 0.2571 | 0.0 | 0.25 Other | | 0.0188 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360860.0 ave 360860 max 360860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360860 Ave neighs/atom = 90.215000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.759606925198, Press = -0.96131679024926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17449.379 -17449.379 -17620.503 -17620.503 331.05176 331.05176 44221.551 44221.551 -462.54561 -462.54561 54000 -17453.731 -17453.731 -17622.206 -17622.206 325.92616 325.92616 44210.447 44210.447 -304.04031 -304.04031 Loop time of 99.7841 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.718 hours/ns, 10.022 timesteps/s 95.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.561 | 99.561 | 99.561 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038472 | 0.038472 | 0.038472 | 0.0 | 0.04 Output | 4.28e-05 | 4.28e-05 | 4.28e-05 | 0.0 | 0.00 Modify | 0.16557 | 0.16557 | 0.16557 | 0.0 | 0.17 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360716.0 ave 360716 max 360716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360716 Ave neighs/atom = 90.179000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.770169454101, Press = -0.166042667980961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17453.731 -17453.731 -17622.206 -17622.206 325.92616 325.92616 44210.447 44210.447 -304.04031 -304.04031 55000 -17453.084 -17453.084 -17625.401 -17625.401 333.35944 333.35944 44165.54 44165.54 1358.064 1358.064 Loop time of 99.4554 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.626 hours/ns, 10.055 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.199 | 99.199 | 99.199 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03852 | 0.03852 | 0.03852 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.19884 | 0.19884 | 0.19884 | 0.0 | 0.20 Other | | 0.019 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360880.0 ave 360880 max 360880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360880 Ave neighs/atom = 90.220000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.787907634261, Press = -0.195650398223564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17453.084 -17453.084 -17625.401 -17625.401 333.35944 333.35944 44165.54 44165.54 1358.064 1358.064 56000 -17452.703 -17452.703 -17625.035 -17625.035 333.38723 333.38723 44160.776 44160.776 1573.0862 1573.0862 Loop time of 99.8877 on 1 procs for 1000 steps with 4000 atoms Performance: 0.865 ns/day, 27.747 hours/ns, 10.011 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.665 | 99.665 | 99.665 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038177 | 0.038177 | 0.038177 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.1651 | 0.1651 | 0.1651 | 0.0 | 0.17 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361240.0 ave 361240 max 361240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361240 Ave neighs/atom = 90.310000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.786279384762, Press = -1.38662393197728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17452.703 -17452.703 -17625.035 -17625.035 333.38723 333.38723 44160.776 44160.776 1573.0862 1573.0862 57000 -17454.986 -17454.986 -17626.342 -17626.342 331.50023 331.50023 44241.314 44241.314 -1953.0441 -1953.0441 Loop time of 97.1889 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.997 hours/ns, 10.289 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.925 | 96.925 | 96.925 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059711 | 0.059711 | 0.059711 | 0.0 | 0.06 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16522 | 0.16522 | 0.16522 | 0.0 | 0.17 Other | | 0.03881 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361702.0 ave 361702 max 361702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361702 Ave neighs/atom = 90.425500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.806147769737, Press = -1.91941364823838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17454.986 -17454.986 -17626.342 -17626.342 331.50023 331.50023 44241.314 44241.314 -1953.0441 -1953.0441 58000 -17443.653 -17443.653 -17622.926 -17622.926 346.81628 346.81628 44282.977 44282.977 -3076.3165 -3076.3165 Loop time of 100.646 on 1 procs for 1000 steps with 4000 atoms Performance: 0.858 ns/day, 27.957 hours/ns, 9.936 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.38 | 100.38 | 100.38 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038475 | 0.038475 | 0.038475 | 0.0 | 0.04 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.20582 | 0.20582 | 0.20582 | 0.0 | 0.20 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359696.0 ave 359696 max 359696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359696 Ave neighs/atom = 89.924000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838733936597, Press = 0.377045548345718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17443.653 -17443.653 -17622.926 -17622.926 346.81628 346.81628 44282.977 44282.977 -3076.3165 -3076.3165 59000 -17454.689 -17454.689 -17627.306 -17627.306 333.93942 333.93942 44162.192 44162.192 1267.9706 1267.9706 Loop time of 99.3922 on 1 procs for 1000 steps with 4000 atoms Performance: 0.869 ns/day, 27.609 hours/ns, 10.061 timesteps/s 94.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.168 | 99.168 | 99.168 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038315 | 0.038315 | 0.038315 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.17 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359354.0 ave 359354 max 359354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359354 Ave neighs/atom = 89.838500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872807218503, Press = 0.0668062602191027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17454.689 -17454.689 -17627.306 -17627.306 333.93942 333.93942 44162.192 44162.192 1267.9706 1267.9706 60000 -17447.869 -17447.869 -17622.414 -17622.414 337.67 337.67 44191.413 44191.413 591.86408 591.86408 Loop time of 93.169 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.880 hours/ns, 10.733 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.948 | 92.948 | 92.948 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038026 | 0.038026 | 0.038026 | 0.0 | 0.04 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.16465 | 0.16465 | 0.16465 | 0.0 | 0.18 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361382.0 ave 361382 max 361382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361382 Ave neighs/atom = 90.345500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903139606222, Press = -0.965478609986965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17447.869 -17447.869 -17622.414 -17622.414 337.67 337.67 44191.413 44191.413 591.86408 591.86408 61000 -17455.936 -17455.936 -17626.218 -17626.218 329.42194 329.42194 44211.964 44211.964 -783.00246 -783.00246 Loop time of 93.3257 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.924 hours/ns, 10.715 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.104 | 93.104 | 93.104 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037919 | 0.037919 | 0.037919 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.1652 | 0.1652 | 0.1652 | 0.0 | 0.18 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361376.0 ave 361376 max 361376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361376 Ave neighs/atom = 90.344000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929839998381, Press = -0.892614267268245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17455.936 -17455.936 -17626.218 -17626.218 329.42194 329.42194 44211.964 44211.964 -783.00246 -783.00246 62000 -17458.905 -17458.905 -17627.715 -17627.715 326.57519 326.57519 44189.656 44189.656 -18.059665 -18.059665 Loop time of 94.3368 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.205 hours/ns, 10.600 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.113 | 94.113 | 94.113 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038246 | 0.038246 | 0.038246 | 0.0 | 0.04 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.16617 | 0.16617 | 0.16617 | 0.0 | 0.18 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360872.0 ave 360872 max 360872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360872 Ave neighs/atom = 90.218000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.929671448397, Press = 0.147538210627521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17458.905 -17458.905 -17627.715 -17627.715 326.57519 326.57519 44189.656 44189.656 -18.059665 -18.059665 63000 -17451.351 -17451.351 -17623.004 -17623.004 332.07441 332.07441 44113.127 44113.127 3624.5276 3624.5276 Loop time of 93.9278 on 1 procs for 1000 steps with 4000 atoms Performance: 0.920 ns/day, 26.091 hours/ns, 10.646 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.705 | 93.705 | 93.705 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03816 | 0.03816 | 0.03816 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.166 | 0.166 | 0.166 | 0.0 | 0.18 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360688.0 ave 360688 max 360688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360688 Ave neighs/atom = 90.172000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905164897921, Press = -0.422541168102617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17451.351 -17451.351 -17623.004 -17623.004 332.07441 332.07441 44113.127 44113.127 3624.5276 3624.5276 64000 -17453.343 -17453.343 -17626.995 -17626.995 335.94244 335.94244 44202.278 44202.278 -347.50578 -347.50578 Loop time of 94.3358 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.204 hours/ns, 10.600 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.113 | 94.113 | 94.113 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038406 | 0.038406 | 0.038406 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16571 | 0.16571 | 0.16571 | 0.0 | 0.18 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 363028.0 ave 363028 max 363028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 363028 Ave neighs/atom = 90.757000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891379703392, Press = -1.8207335368004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17453.343 -17453.343 -17626.995 -17626.995 335.94244 335.94244 44202.278 44202.278 -347.50578 -347.50578 65000 -17450.591 -17450.591 -17626.19 -17626.19 339.70802 339.70802 44242.69 44242.69 -1869.9281 -1869.9281 Loop time of 93.4009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.945 hours/ns, 10.707 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.177 | 93.177 | 93.177 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03837 | 0.03837 | 0.03837 | 0.0 | 0.04 Output | 2.56e-05 | 2.56e-05 | 2.56e-05 | 0.0 | 0.00 Modify | 0.16679 | 0.16679 | 0.16679 | 0.0 | 0.18 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360510.0 ave 360510 max 360510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360510 Ave neighs/atom = 90.127500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891197496056, Press = -0.658397644228598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17450.591 -17450.591 -17626.19 -17626.19 339.70802 339.70802 44242.69 44242.69 -1869.9281 -1869.9281 66000 -17457.747 -17457.747 -17626.684 -17626.684 326.81975 326.81975 44186.99 44186.99 278.98261 278.98261 Loop time of 94.0323 on 1 procs for 1000 steps with 4000 atoms Performance: 0.919 ns/day, 26.120 hours/ns, 10.635 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.809 | 93.809 | 93.809 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038271 | 0.038271 | 0.038271 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16626 | 0.16626 | 0.16626 | 0.0 | 0.18 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359990.0 ave 359990 max 359990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359990 Ave neighs/atom = 89.997500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.863156635337, Press = 0.15660514278217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17457.747 -17457.747 -17626.684 -17626.684 326.81975 326.81975 44186.99 44186.99 278.98261 278.98261 67000 -17454.591 -17454.591 -17626.865 -17626.865 333.2748 333.2748 44154.042 44154.042 1693.7472 1693.7472 Loop time of 92.9063 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.807 hours/ns, 10.764 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.684 | 92.684 | 92.684 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037629 | 0.037629 | 0.037629 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16581 | 0.16581 | 0.16581 | 0.0 | 0.18 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360610.0 ave 360610 max 360610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360610 Ave neighs/atom = 90.152500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852182554615, Press = -0.522756343302721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17454.591 -17454.591 -17626.865 -17626.865 333.2748 333.2748 44154.042 44154.042 1693.7472 1693.7472 68000 -17449.761 -17449.761 -17621.572 -17621.572 332.37976 332.37976 44204.204 44204.204 213.38171 213.38171 Loop time of 90.6147 on 1 procs for 1000 steps with 4000 atoms Performance: 0.953 ns/day, 25.171 hours/ns, 11.036 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.398 | 90.398 | 90.398 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037116 | 0.037116 | 0.037116 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.16152 | 0.16152 | 0.16152 | 0.0 | 0.18 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361438.0 ave 361438 max 361438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361438 Ave neighs/atom = 90.359500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850731160364, Press = -2.16957669773596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17449.761 -17449.761 -17621.572 -17621.572 332.37976 332.37976 44204.204 44204.204 213.38171 213.38171 69000 -17452.563 -17452.563 -17627.4 -17627.4 338.2341 338.2341 44279.695 44279.695 -3542.7932 -3542.7932 Loop time of 90.0741 on 1 procs for 1000 steps with 4000 atoms Performance: 0.959 ns/day, 25.021 hours/ns, 11.102 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.858 | 89.858 | 89.858 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037262 | 0.037262 | 0.037262 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.18 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360834.0 ave 360834 max 360834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360834 Ave neighs/atom = 90.208500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.865606160662, Press = -0.53531444069578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17452.563 -17452.563 -17627.4 -17627.4 338.2341 338.2341 44279.695 44279.695 -3542.7932 -3542.7932 70000 -17454.479 -17454.479 -17625.24 -17625.24 330.34877 330.34877 44190.234 44190.234 283.73673 283.73673 Loop time of 89.7432 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.929 hours/ns, 11.143 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.526 | 89.526 | 89.526 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037332 | 0.037332 | 0.037332 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16121 | 0.16121 | 0.16121 | 0.0 | 0.18 Other | | 0.01834 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359242.0 ave 359242 max 359242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359242 Ave neighs/atom = 89.810500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.908088563735, Press = 0.200497554735145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17454.479 -17454.479 -17625.24 -17625.24 330.34877 330.34877 44190.234 44190.234 283.73673 283.73673 71000 -17449.525 -17449.525 -17624.518 -17624.518 338.53636 338.53636 44167.205 44167.205 1460.0872 1460.0872 Loop time of 90.0307 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 25.009 hours/ns, 11.107 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.815 | 89.815 | 89.815 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037027 | 0.037027 | 0.037027 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.18 Other | | 0.01825 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361176.0 ave 361176 max 361176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361176 Ave neighs/atom = 90.294000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.919583998769, Press = -0.430996403950035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17449.525 -17449.525 -17624.518 -17624.518 338.53636 338.53636 44167.205 44167.205 1460.0872 1460.0872 72000 -17458.482 -17458.482 -17629.847 -17629.847 331.51844 331.51844 44194.645 44194.645 -372.74843 -372.74843 Loop time of 90.2593 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.072 hours/ns, 11.079 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.042 | 90.042 | 90.042 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038181 | 0.038181 | 0.038181 | 0.0 | 0.04 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16094 | 0.16094 | 0.16094 | 0.0 | 0.18 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361364.0 ave 361364 max 361364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361364 Ave neighs/atom = 90.341000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905628432898, Press = -1.1708252874156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17458.482 -17458.482 -17629.847 -17629.847 331.51844 331.51844 44194.645 44194.645 -372.74843 -372.74843 73000 -17452.057 -17452.057 -17622.861 -17622.861 330.43204 330.43204 44253.603 44253.603 -2107.7116 -2107.7116 Loop time of 90.0399 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 25.011 hours/ns, 11.106 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.823 | 89.823 | 89.823 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03714 | 0.03714 | 0.03714 | 0.0 | 0.04 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.16173 | 0.16173 | 0.16173 | 0.0 | 0.18 Other | | 0.01823 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360330.0 ave 360330 max 360330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360330 Ave neighs/atom = 90.082500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.889364445547, Press = -0.34915426100079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17452.057 -17452.057 -17622.861 -17622.861 330.43204 330.43204 44253.603 44253.603 -2107.7116 -2107.7116 74000 -17455.125 -17455.125 -17626.708 -17626.708 331.93907 331.93907 44171.544 44171.544 897.34818 897.34818 Loop time of 89.0525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.970 ns/day, 24.737 hours/ns, 11.229 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.839 | 88.839 | 88.839 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036456 | 0.036456 | 0.036456 | 0.0 | 0.04 Output | 6.7e-05 | 6.7e-05 | 6.7e-05 | 0.0 | 0.00 Modify | 0.1589 | 0.1589 | 0.1589 | 0.0 | 0.18 Other | | 0.01817 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359948.0 ave 359948 max 359948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359948 Ave neighs/atom = 89.987000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.911746968701, Press = 1.05854750018893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17455.125 -17455.125 -17626.708 -17626.708 331.93907 331.93907 44171.544 44171.544 897.34818 897.34818 75000 -17451.224 -17451.224 -17626.45 -17626.45 338.98607 338.98607 44153.505 44153.505 1784.2996 1784.2996 Loop time of 113.776 on 1 procs for 1000 steps with 4000 atoms Performance: 0.759 ns/day, 31.604 hours/ns, 8.789 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.49 | 113.49 | 113.49 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040522 | 0.040522 | 0.040522 | 0.0 | 0.04 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.22935 | 0.22935 | 0.22935 | 0.0 | 0.20 Other | | 0.01991 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360888.0 ave 360888 max 360888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360888 Ave neighs/atom = 90.222000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924105593239, Press = -0.524460861728103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17451.224 -17451.224 -17626.45 -17626.45 338.98607 338.98607 44153.505 44153.505 1784.2996 1784.2996 76000 -17458.629 -17458.629 -17626.926 -17626.926 325.58145 325.58145 44197.048 44197.048 -148.06291 -148.06291 Loop time of 106.579 on 1 procs for 1000 steps with 4000 atoms Performance: 0.811 ns/day, 29.605 hours/ns, 9.383 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.32 | 106.32 | 106.32 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070155 | 0.070155 | 0.070155 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.16853 | 0.16853 | 0.16853 | 0.0 | 0.16 Other | | 0.01948 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361504.0 ave 361504 max 361504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361504 Ave neighs/atom = 90.376000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918511891229, Press = -0.817736179070878 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17458.629 -17458.629 -17626.926 -17626.926 325.58145 325.58145 44197.048 44197.048 -148.06291 -148.06291 77000 -17450.884 -17450.884 -17623.753 -17623.753 334.42871 334.42871 44223.235 44223.235 -903.50024 -903.50024 Loop time of 95.2015 on 1 procs for 1000 steps with 4000 atoms Performance: 0.908 ns/day, 26.445 hours/ns, 10.504 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.956 | 94.956 | 94.956 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039201 | 0.039201 | 0.039201 | 0.0 | 0.04 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.18659 | 0.18659 | 0.18659 | 0.0 | 0.20 Other | | 0.01919 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360430.0 ave 360430 max 360430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360430 Ave neighs/atom = 90.107500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.904006548924, Press = -0.245547274178811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17450.884 -17450.884 -17623.753 -17623.753 334.42871 334.42871 44223.235 44223.235 -903.50024 -903.50024 78000 -17461.44 -17461.44 -17630.137 -17630.137 326.35617 326.35617 44171.693 44171.693 554.1205 554.1205 Loop time of 94.1397 on 1 procs for 1000 steps with 4000 atoms Performance: 0.918 ns/day, 26.150 hours/ns, 10.623 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.915 | 93.915 | 93.915 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039494 | 0.039494 | 0.039494 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16596 | 0.16596 | 0.16596 | 0.0 | 0.18 Other | | 0.01929 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360510.0 ave 360510 max 360510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360510 Ave neighs/atom = 90.127500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.882456688598, Press = 0.260800320299095 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17461.44 -17461.44 -17630.137 -17630.137 326.35617 326.35617 44171.693 44171.693 554.1205 554.1205 79000 -17451.493 -17451.493 -17624.537 -17624.537 334.76555 334.76555 44137.298 44137.298 2663.0564 2663.0564 Loop time of 91.9235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.534 hours/ns, 10.879 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.703 | 91.703 | 91.703 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038447 | 0.038447 | 0.038447 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16296 | 0.16296 | 0.16296 | 0.0 | 0.18 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360818.0 ave 360818 max 360818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360818 Ave neighs/atom = 90.204500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.877637706239, Press = -0.604426462449028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17451.493 -17451.493 -17624.537 -17624.537 334.76555 334.76555 44137.298 44137.298 2663.0564 2663.0564 80000 -17453.205 -17453.205 -17623.215 -17623.215 328.89643 328.89643 44236.851 44236.851 -1438.4718 -1438.4718 Loop time of 89.1214 on 1 procs for 1000 steps with 4000 atoms Performance: 0.969 ns/day, 24.756 hours/ns, 11.221 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.905 | 88.905 | 88.905 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037272 | 0.037272 | 0.037272 | 0.0 | 0.04 Output | 5.03e-05 | 5.03e-05 | 5.03e-05 | 0.0 | 0.00 Modify | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.18 Other | | 0.01851 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361788.0 ave 361788 max 361788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361788 Ave neighs/atom = 90.447000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868913172609, Press = -2.04543935439261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17453.205 -17453.205 -17623.215 -17623.215 328.89643 328.89643 44236.851 44236.851 -1438.4718 -1438.4718 81000 -17460.153 -17460.153 -17628.109 -17628.109 324.92307 324.92307 44232.845 44232.845 -1866.8615 -1866.8615 Loop time of 83.2084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.038 ns/day, 23.113 hours/ns, 12.018 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.004 | 83.004 | 83.004 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034777 | 0.034777 | 0.034777 | 0.0 | 0.04 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.15264 | 0.15264 | 0.15264 | 0.0 | 0.18 Other | | 0.01722 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360266.0 ave 360266 max 360266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360266 Ave neighs/atom = 90.066500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860775215802, Press = -0.0564615474233375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17460.153 -17460.153 -17628.109 -17628.109 324.92307 324.92307 44232.845 44232.845 -1866.8615 -1866.8615 82000 -17450.373 -17450.373 -17622.548 -17622.548 333.08406 333.08406 44188.608 44188.608 704.99412 704.99412 Loop time of 83.9771 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.327 hours/ns, 11.908 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.77 | 83.77 | 83.77 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035241 | 0.035241 | 0.035241 | 0.0 | 0.04 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.15474 | 0.15474 | 0.15474 | 0.0 | 0.18 Other | | 0.01739 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359724.0 ave 359724 max 359724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359724 Ave neighs/atom = 89.931000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847732956078, Press = 0.0873099050016849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17450.373 -17450.373 -17622.548 -17622.548 333.08406 333.08406 44188.608 44188.608 704.99412 704.99412 83000 -17452.207 -17452.207 -17623.441 -17623.441 331.26445 331.26445 44180.746 44180.746 890.49001 890.49001 Loop time of 84.4001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.024 ns/day, 23.444 hours/ns, 11.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.193 | 84.193 | 84.193 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035191 | 0.035191 | 0.035191 | 0.0 | 0.04 Output | 6.8e-05 | 6.8e-05 | 6.8e-05 | 0.0 | 0.00 Modify | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.18 Other | | 0.01747 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360934.0 ave 360934 max 360934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360934 Ave neighs/atom = 90.233500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834799893204, Press = -0.516225656735202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17452.207 -17452.207 -17623.441 -17623.441 331.26445 331.26445 44180.746 44180.746 890.49001 890.49001 84000 -17450.298 -17450.298 -17620.821 -17620.821 329.88808 329.88808 44226.256 44226.256 -726.85328 -726.85328 Loop time of 82.3097 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.864 hours/ns, 12.149 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.104 | 82.104 | 82.104 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036358 | 0.036358 | 0.036358 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.15242 | 0.15242 | 0.15242 | 0.0 | 0.19 Other | | 0.01708 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361290.0 ave 361290 max 361290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361290 Ave neighs/atom = 90.322500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.826970693666, Press = -0.709831084296642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17450.298 -17450.298 -17620.821 -17620.821 329.88808 329.88808 44226.256 44226.256 -726.85328 -726.85328 85000 -17455.721 -17455.721 -17624.939 -17624.939 327.36342 327.36342 44241.441 44241.441 -1713.1124 -1713.1124 Loop time of 82.6927 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.970 hours/ns, 12.093 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.488 | 82.488 | 82.488 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034676 | 0.034676 | 0.034676 | 0.0 | 0.04 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15241 | 0.15241 | 0.15241 | 0.0 | 0.18 Other | | 0.01724 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360478.0 ave 360478 max 360478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360478 Ave neighs/atom = 90.119500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829024481406, Press = 0.378477093459412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17455.721 -17455.721 -17624.939 -17624.939 327.36342 327.36342 44241.441 44241.441 -1713.1124 -1713.1124 86000 -17450.829 -17450.829 -17624.782 -17624.782 336.52442 336.52442 44143.36 44143.36 2414.6244 2414.6244 Loop time of 83.9099 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.308 hours/ns, 11.918 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.703 | 83.703 | 83.703 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035026 | 0.035026 | 0.035026 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.18 Other | | 0.01741 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359668.0 ave 359668 max 359668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359668 Ave neighs/atom = 89.917000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.815685690944, Press = 0.404558608733941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17450.829 -17450.829 -17624.782 -17624.782 336.52442 336.52442 44143.36 44143.36 2414.6244 2414.6244 87000 -17459.971 -17459.971 -17629.682 -17629.682 328.31754 328.31754 44163.903 44163.903 883.59452 883.59452 Loop time of 83.9614 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.323 hours/ns, 11.910 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.754 | 83.754 | 83.754 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035066 | 0.035066 | 0.035066 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.18 Other | | 0.01737 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361698.0 ave 361698 max 361698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361698 Ave neighs/atom = 90.424500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.799271883726, Press = -0.659379374544528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17459.971 -17459.971 -17629.682 -17629.682 328.31754 328.31754 44163.903 44163.903 883.59452 883.59452 88000 -17452.622 -17452.622 -17625.498 -17625.498 334.43955 334.43955 44223.099 44223.099 -1001.8105 -1001.8105 Loop time of 83.8659 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.296 hours/ns, 11.924 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.659 | 83.659 | 83.659 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03515 | 0.03515 | 0.03515 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.15427 | 0.15427 | 0.15427 | 0.0 | 0.18 Other | | 0.01731 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360910.0 ave 360910 max 360910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360910 Ave neighs/atom = 90.227500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79329539345, Press = -0.678875290475501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17452.622 -17452.622 -17625.498 -17625.498 334.43955 334.43955 44223.099 44223.099 -1001.8105 -1001.8105 89000 -17447.806 -17447.806 -17624.308 -17624.308 341.45416 341.45416 44233.581 44233.581 -1245.7424 -1245.7424 Loop time of 83.5744 on 1 procs for 1000 steps with 4000 atoms Performance: 1.034 ns/day, 23.215 hours/ns, 11.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.368 | 83.368 | 83.368 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035376 | 0.035376 | 0.035376 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.15395 | 0.15395 | 0.15395 | 0.0 | 0.18 Other | | 0.01739 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360206.0 ave 360206 max 360206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360206 Ave neighs/atom = 90.051500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.797543089149, Press = -0.112237365512746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17447.806 -17447.806 -17624.308 -17624.308 341.45416 341.45416 44233.581 44233.581 -1245.7424 -1245.7424 90000 -17455.238 -17455.238 -17626.733 -17626.733 331.76932 331.76932 44180.651 44180.651 649.57905 649.57905 Loop time of 83.8638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.030 ns/day, 23.295 hours/ns, 11.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.657 | 83.657 | 83.657 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035254 | 0.035254 | 0.035254 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.15419 | 0.15419 | 0.15419 | 0.0 | 0.18 Other | | 0.01738 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360236.0 ave 360236 max 360236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360236 Ave neighs/atom = 90.059000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.820101895644, Press = 0.214366172294277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17455.238 -17455.238 -17626.733 -17626.733 331.76932 331.76932 44180.651 44180.651 649.57905 649.57905 91000 -17451.333 -17451.333 -17620.693 -17620.693 327.639 327.639 44153.119 44153.119 2309.6029 2309.6029 Loop time of 84.4337 on 1 procs for 1000 steps with 4000 atoms Performance: 1.023 ns/day, 23.454 hours/ns, 11.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.225 | 84.225 | 84.225 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035957 | 0.035957 | 0.035957 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.1553 | 0.1553 | 0.1553 | 0.0 | 0.18 Other | | 0.0176 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361026.0 ave 361026 max 361026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361026 Ave neighs/atom = 90.256500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835830229034, Press = -0.618374887592236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17451.333 -17451.333 -17620.693 -17620.693 327.639 327.639 44153.119 44153.119 2309.6029 2309.6029 92000 -17457.064 -17457.064 -17626.824 -17626.824 328.41233 328.41233 44251.3 44251.3 -2407.3807 -2407.3807 Loop time of 89.3065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.967 ns/day, 24.807 hours/ns, 11.197 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.092 | 89.092 | 89.092 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037133 | 0.037133 | 0.037133 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.159 | 0.159 | 0.159 | 0.0 | 0.18 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362160.0 ave 362160 max 362160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362160 Ave neighs/atom = 90.540000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842622179692, Press = -1.11284275037038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17457.064 -17457.064 -17626.824 -17626.824 328.41233 328.41233 44251.3 44251.3 -2407.3807 -2407.3807 93000 -17452.044 -17452.044 -17625.794 -17625.794 336.1306 336.1306 44227.483 44227.483 -1265.474 -1265.474 Loop time of 87.2533 on 1 procs for 1000 steps with 4000 atoms Performance: 0.990 ns/day, 24.237 hours/ns, 11.461 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.038 | 87.038 | 87.038 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03712 | 0.03712 | 0.03712 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15981 | 0.15981 | 0.15981 | 0.0 | 0.18 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359548.0 ave 359548 max 359548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359548 Ave neighs/atom = 89.887000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836786399594, Press = 0.0689022130590815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17452.044 -17452.044 -17625.794 -17625.794 336.1306 336.1306 44227.483 44227.483 -1265.474 -1265.474 94000 -17453.05 -17453.05 -17628.134 -17628.134 338.71206 338.71206 44184.855 44184.855 335.65911 335.65911 Loop time of 82.3821 on 1 procs for 1000 steps with 4000 atoms Performance: 1.049 ns/day, 22.884 hours/ns, 12.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.178 | 82.178 | 82.178 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03471 | 0.03471 | 0.03471 | 0.0 | 0.04 Output | 2.58e-05 | 2.58e-05 | 2.58e-05 | 0.0 | 0.00 Modify | 0.15184 | 0.15184 | 0.15184 | 0.0 | 0.18 Other | | 0.01703 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360472.0 ave 360472 max 360472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360472 Ave neighs/atom = 90.118000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85052493779, Press = 0.104587336265618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17453.05 -17453.05 -17628.134 -17628.134 338.71206 338.71206 44184.855 44184.855 335.65911 335.65911 95000 -17448.351 -17448.351 -17622.868 -17622.868 337.61537 337.61537 44174.544 44174.544 1327.8188 1327.8188 Loop time of 85.2754 on 1 procs for 1000 steps with 4000 atoms Performance: 1.013 ns/day, 23.688 hours/ns, 11.727 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.064 | 85.064 | 85.064 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036864 | 0.036864 | 0.036864 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15658 | 0.15658 | 0.15658 | 0.0 | 0.18 Other | | 0.01777 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360686.0 ave 360686 max 360686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360686 Ave neighs/atom = 90.171500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867362208516, Press = -0.437201967911018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17448.351 -17448.351 -17622.868 -17622.868 337.61537 337.61537 44174.544 44174.544 1327.8188 1327.8188 96000 -17455.959 -17455.959 -17630.218 -17630.218 337.11482 337.11482 44223.162 44223.162 -1463.6213 -1463.6213 Loop time of 86.3077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.974 hours/ns, 11.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.096 | 86.096 | 86.096 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036236 | 0.036236 | 0.036236 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.15752 | 0.15752 | 0.15752 | 0.0 | 0.18 Other | | 0.01784 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361454.0 ave 361454 max 361454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361454 Ave neighs/atom = 90.363500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892787366854, Press = -0.919191092258648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17455.959 -17455.959 -17630.218 -17630.218 337.11482 337.11482 44223.162 44223.162 -1463.6213 -1463.6213 97000 -17454.62 -17454.62 -17625.217 -17625.217 330.03099 330.03099 44268.164 44268.164 -2907.2347 -2907.2347 Loop time of 85.6534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.009 ns/day, 23.793 hours/ns, 11.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.441 | 85.441 | 85.441 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0368 | 0.0368 | 0.0368 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15774 | 0.15774 | 0.15774 | 0.0 | 0.18 Other | | 0.01779 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359560.0 ave 359560 max 359560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359560 Ave neighs/atom = 89.890000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893250552387, Press = 0.177059795162393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17454.62 -17454.62 -17625.217 -17625.217 330.03099 330.03099 44268.164 44268.164 -2907.2347 -2907.2347 98000 -17452.43 -17452.43 -17625.732 -17625.732 335.26531 335.26531 44155.307 44155.307 1793.7011 1793.7011 Loop time of 83.9749 on 1 procs for 1000 steps with 4000 atoms Performance: 1.029 ns/day, 23.326 hours/ns, 11.908 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.767 | 83.767 | 83.767 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03559 | 0.03559 | 0.03559 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.15475 | 0.15475 | 0.15475 | 0.0 | 0.18 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359326.0 ave 359326 max 359326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359326 Ave neighs/atom = 89.831500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869971447342, Press = 0.582911224169808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17452.43 -17452.43 -17625.732 -17625.732 335.26531 335.26531 44155.307 44155.307 1793.7011 1793.7011 99000 -17457.749 -17457.749 -17629.199 -17629.199 331.68195 331.68195 44172.713 44172.713 612.58735 612.58735 Loop time of 86.0513 on 1 procs for 1000 steps with 4000 atoms Performance: 1.004 ns/day, 23.903 hours/ns, 11.621 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.838 | 85.838 | 85.838 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036954 | 0.036954 | 0.036954 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15793 | 0.15793 | 0.15793 | 0.0 | 0.18 Other | | 0.01797 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361544.0 ave 361544 max 361544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361544 Ave neighs/atom = 90.386000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858757119198, Press = -0.479185084681936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17457.749 -17457.749 -17629.199 -17629.199 331.68195 331.68195 44172.713 44172.713 612.58735 612.58735 100000 -17452.679 -17452.679 -17625.876 -17625.876 335.06153 335.06153 44233.035 44233.035 -1360.5898 -1360.5898 Loop time of 85.909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.006 ns/day, 23.864 hours/ns, 11.640 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.695 | 85.695 | 85.695 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036845 | 0.036845 | 0.036845 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15842 | 0.15842 | 0.15842 | 0.0 | 0.18 Other | | 0.01835 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361094.0 ave 361094 max 361094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361094 Ave neighs/atom = 90.273500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852432598217, Press = -0.288370530417978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17452.679 -17452.679 -17625.876 -17625.876 335.06153 335.06153 44233.035 44233.035 -1360.5898 -1360.5898 101000 -17453.077 -17453.077 -17624.23 -17624.23 331.1064 331.1064 44201.035 44201.035 48.308293 48.308293 Loop time of 85.1938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.014 ns/day, 23.665 hours/ns, 11.738 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.983 | 84.983 | 84.983 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036243 | 0.036243 | 0.036243 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15687 | 0.15687 | 0.15687 | 0.0 | 0.18 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360068.0 ave 360068 max 360068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360068 Ave neighs/atom = 90.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854924851797, Press = 0.360123521012704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17453.077 -17453.077 -17624.23 -17624.23 331.1064 331.1064 44201.035 44201.035 48.308293 48.308293 102000 -17449.203 -17449.203 -17625.053 -17625.053 340.19415 340.19415 44138.948 44138.948 2571.745 2571.745 Loop time of 82.8435 on 1 procs for 1000 steps with 4000 atoms Performance: 1.043 ns/day, 23.012 hours/ns, 12.071 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.636 | 82.636 | 82.636 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035727 | 0.035727 | 0.035727 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.1542 | 0.1542 | 0.1542 | 0.0 | 0.19 Other | | 0.01741 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360882.0 ave 360882 max 360882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360882 Ave neighs/atom = 90.220500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.863977917722, Press = -0.0922938607534515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17449.203 -17449.203 -17625.053 -17625.053 340.19415 340.19415 44138.948 44138.948 2571.745 2571.745 103000 -17453.689 -17453.689 -17625.672 -17625.672 332.71252 332.71252 44209.36 44209.36 -508.77304 -508.77304 Loop time of 81.2578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.572 hours/ns, 12.307 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.053 | 81.053 | 81.053 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035195 | 0.035195 | 0.035195 | 0.0 | 0.04 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.19 Other | | 0.01726 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361574.0 ave 361574 max 361574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361574 Ave neighs/atom = 90.393500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864343701589, Press = -1.21032867418657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17453.689 -17453.689 -17625.672 -17625.672 332.71252 332.71252 44209.36 44209.36 -508.77304 -508.77304 104000 -17454.371 -17454.371 -17625.799 -17625.799 331.63941 331.63941 44234.877 44234.877 -1626.5407 -1626.5407 Loop time of 80.592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.072 ns/day, 22.387 hours/ns, 12.408 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.388 | 80.388 | 80.388 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035182 | 0.035182 | 0.035182 | 0.0 | 0.04 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.19 Other | | 0.0171 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360392.0 ave 360392 max 360392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360392 Ave neighs/atom = 90.098000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86621814977, Press = -0.174247409345499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17454.371 -17454.371 -17625.799 -17625.799 331.63941 331.63941 44234.877 44234.877 -1626.5407 -1626.5407 105000 -17450.189 -17450.189 -17622.964 -17622.964 334.24471 334.24471 44198.425 44198.425 237.86074 237.86074 Loop time of 81.0604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.517 hours/ns, 12.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.855 | 80.855 | 80.855 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035426 | 0.035426 | 0.035426 | 0.0 | 0.04 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.15273 | 0.15273 | 0.15273 | 0.0 | 0.19 Other | | 0.01729 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360096.0 ave 360096 max 360096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360096 Ave neighs/atom = 90.024000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850209264482, Press = 0.146313500137217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17450.189 -17450.189 -17622.964 -17622.964 334.24471 334.24471 44198.425 44198.425 237.86074 237.86074 106000 -17453.589 -17453.589 -17625.248 -17625.248 332.08542 332.08542 44159.878 44159.878 1611.3621 1611.3621 Loop time of 81.8251 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.729 hours/ns, 12.221 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.616 | 81.616 | 81.616 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037815 | 0.037815 | 0.037815 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.19 Other | | 0.01764 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361058.0 ave 361058 max 361058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361058 Ave neighs/atom = 90.264500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850719341085, Press = -0.156353950124568 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17453.589 -17453.589 -17625.248 -17625.248 332.08542 332.08542 44159.878 44159.878 1611.3621 1611.3621 107000 -17456.455 -17456.455 -17626.702 -17626.702 329.354 329.354 44198.882 44198.882 -220.70862 -220.70862 Loop time of 81.4762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.060 ns/day, 22.632 hours/ns, 12.274 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.267 | 81.267 | 81.267 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036074 | 0.036074 | 0.036074 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.15495 | 0.15495 | 0.15495 | 0.0 | 0.19 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361296.0 ave 361296 max 361296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361296 Ave neighs/atom = 90.324000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856900838445, Press = -0.823292947525847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17456.455 -17456.455 -17626.702 -17626.702 329.354 329.354 44198.882 44198.882 -220.70862 -220.70862 108000 -17452.144 -17452.144 -17622.857 -17622.857 330.25454 330.25454 44302.281 44302.281 -4099.8493 -4099.8493 Loop time of 80.9266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.480 hours/ns, 12.357 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.721 | 80.721 | 80.721 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035562 | 0.035562 | 0.035562 | 0.0 | 0.04 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.15237 | 0.15237 | 0.15237 | 0.0 | 0.19 Other | | 0.01737 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361084.0 ave 361084 max 361084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361084 Ave neighs/atom = 90.271000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853207380126, Press = 0.0612273098542455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17452.144 -17452.144 -17622.857 -17622.857 330.25454 330.25454 44302.281 44302.281 -4099.8493 -4099.8493 109000 -17456.872 -17456.872 -17626.185 -17626.185 327.54803 327.54803 44172.616 44172.616 897.09974 897.09974 Loop time of 80.4473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.074 ns/day, 22.346 hours/ns, 12.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.243 | 80.243 | 80.243 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035427 | 0.035427 | 0.035427 | 0.0 | 0.04 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.15168 | 0.15168 | 0.15168 | 0.0 | 0.19 Other | | 0.01724 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359354.0 ave 359354 max 359354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359354 Ave neighs/atom = 89.838500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83911019228, Press = 0.26523441465967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17456.872 -17456.872 -17626.185 -17626.185 327.54803 327.54803 44172.616 44172.616 897.09974 897.09974 110000 -17450.803 -17450.803 -17624.005 -17624.005 335.07191 335.07191 44184.222 44184.222 711.34439 711.34439 Loop time of 80.7896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.069 ns/day, 22.442 hours/ns, 12.378 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.585 | 80.585 | 80.585 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035274 | 0.035274 | 0.035274 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15197 | 0.15197 | 0.15197 | 0.0 | 0.19 Other | | 0.01731 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360988.0 ave 360988 max 360988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360988 Ave neighs/atom = 90.247000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82261353965, Press = -0.314462376175349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17450.803 -17450.803 -17624.005 -17624.005 335.07191 335.07191 44184.222 44184.222 711.34439 711.34439 111000 -17453.948 -17453.948 -17625.558 -17625.558 331.99088 331.99088 44216.458 44216.458 -841.39948 -841.39948 Loop time of 81.695 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.693 hours/ns, 12.241 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.486 | 81.486 | 81.486 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03597 | 0.03597 | 0.03597 | 0.0 | 0.04 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.19 Other | | 0.0178 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361238.0 ave 361238 max 361238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361238 Ave neighs/atom = 90.309500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.820428594499, Press = -0.355802069818724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17453.948 -17453.948 -17625.558 -17625.558 331.99088 331.99088 44216.458 44216.458 -841.39948 -841.39948 112000 -17451.004 -17451.004 -17625.108 -17625.108 336.81474 336.81474 44231.367 44231.367 -1302.0669 -1302.0669 Loop time of 82.2663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.050 ns/day, 22.852 hours/ns, 12.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.058 | 82.058 | 82.058 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036141 | 0.036141 | 0.036141 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15486 | 0.15486 | 0.15486 | 0.0 | 0.19 Other | | 0.01772 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360966.0 ave 360966 max 360966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360966 Ave neighs/atom = 90.241500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82217154446, Press = 0.280636545779339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17451.004 -17451.004 -17625.108 -17625.108 336.81474 336.81474 44231.367 44231.367 -1302.0669 -1302.0669 113000 -17455.038 -17455.038 -17627.859 -17627.859 334.33375 334.33375 44128.672 44128.672 2703.4901 2703.4901 Loop time of 81.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.060 ns/day, 22.633 hours/ns, 12.273 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.273 | 81.273 | 81.273 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0361 | 0.0361 | 0.0361 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.19 Other | | 0.01766 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360228.0 ave 360228 max 360228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360228 Ave neighs/atom = 90.057000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844698000482, Press = 0.443210818887056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17455.038 -17455.038 -17627.859 -17627.859 334.33375 334.33375 44128.672 44128.672 2703.4901 2703.4901 114000 -17454.302 -17454.302 -17626.875 -17626.875 333.85553 333.85553 44167.279 44167.279 1155.5114 1155.5114 Loop time of 81.8362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.732 hours/ns, 12.220 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.628 | 81.628 | 81.628 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036212 | 0.036212 | 0.036212 | 0.0 | 0.04 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.15425 | 0.15425 | 0.15425 | 0.0 | 0.19 Other | | 0.01766 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361356.0 ave 361356 max 361356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361356 Ave neighs/atom = 90.339000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.848949426414, Press = -0.690951776644573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17454.302 -17454.302 -17626.875 -17626.875 333.85553 333.85553 44167.279 44167.279 1155.5114 1155.5114 115000 -17453.613 -17453.613 -17621.7 -17621.7 325.1757 325.1757 44247.998 44247.998 -1721.7436 -1721.7436 Loop time of 81.5768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.660 hours/ns, 12.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.37 | 81.37 | 81.37 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035535 | 0.035535 | 0.035535 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.1536 | 0.1536 | 0.1536 | 0.0 | 0.19 Other | | 0.0175 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361108.0 ave 361108 max 361108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361108 Ave neighs/atom = 90.277000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82899816035, Press = -0.234287007038374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17453.613 -17453.613 -17621.7 -17621.7 325.1757 325.1757 44247.998 44247.998 -1721.7436 -1721.7436 116000 -17457.349 -17457.349 -17628.411 -17628.411 330.93125 330.93125 44204.264 44204.264 -634.50202 -634.50202 Loop time of 81.7259 on 1 procs for 1000 steps with 4000 atoms Performance: 1.057 ns/day, 22.702 hours/ns, 12.236 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.518 | 81.518 | 81.518 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03608 | 0.03608 | 0.03608 | 0.0 | 0.04 Output | 4.04e-05 | 4.04e-05 | 4.04e-05 | 0.0 | 0.00 Modify | 0.15416 | 0.15416 | 0.15416 | 0.0 | 0.19 Other | | 0.0175 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359924.0 ave 359924 max 359924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359924 Ave neighs/atom = 89.981000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827443740073, Press = 0.414383775512678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17457.349 -17457.349 -17628.411 -17628.411 330.93125 330.93125 44204.264 44204.264 -634.50202 -634.50202 117000 -17449.558 -17449.558 -17624.624 -17624.624 338.67872 338.67872 44172.699 44172.699 1229.4597 1229.4597 Loop time of 81.8098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.056 ns/day, 22.725 hours/ns, 12.223 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.603 | 81.603 | 81.603 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035682 | 0.035682 | 0.035682 | 0.0 | 0.04 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.19 Other | | 0.01739 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360502.0 ave 360502 max 360502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360502 Ave neighs/atom = 90.125500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812759817168, Press = -0.0171996051250086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17449.558 -17449.558 -17624.624 -17624.624 338.67872 338.67872 44172.699 44172.699 1229.4597 1229.4597 118000 -17452.691 -17452.691 -17624.966 -17624.966 333.27752 333.27752 44204.16 44204.16 -172.8636 -172.8636 Loop time of 81.9603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.054 ns/day, 22.767 hours/ns, 12.201 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.753 | 81.753 | 81.753 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035531 | 0.035531 | 0.035531 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15379 | 0.15379 | 0.15379 | 0.0 | 0.19 Other | | 0.01756 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361150.0 ave 361150 max 361150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361150 Ave neighs/atom = 90.287500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.819199224247, Press = -0.249283691910749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17452.691 -17452.691 -17624.966 -17624.966 333.27752 333.27752 44204.16 44204.16 -172.8636 -172.8636 119000 -17448.285 -17448.285 -17623.31 -17623.31 338.59773 338.59773 44214.308 44214.308 -414.96028 -414.96028 Loop time of 81.6998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.058 ns/day, 22.694 hours/ns, 12.240 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.494 | 81.494 | 81.494 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035565 | 0.035565 | 0.035565 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.15293 | 0.15293 | 0.15293 | 0.0 | 0.19 Other | | 0.01741 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360410.0 ave 360410 max 360410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360410 Ave neighs/atom = 90.102500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840967960279, Press = -0.0711547209432729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17448.285 -17448.285 -17623.31 -17623.31 338.59773 338.59773 44214.308 44214.308 -414.96028 -414.96028 120000 -17455.014 -17455.014 -17624.9 -17624.9 328.6564 328.6564 44191.011 44191.011 215.03768 215.03768 Loop time of 81.2702 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.575 hours/ns, 12.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.065 | 81.065 | 81.065 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035521 | 0.035521 | 0.035521 | 0.0 | 0.04 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15258 | 0.15258 | 0.15258 | 0.0 | 0.19 Other | | 0.0175 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360660.0 ave 360660 max 360660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360660 Ave neighs/atom = 90.165000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854277375383, Press = -0.0851464530706497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17455.014 -17455.014 -17624.9 -17624.9 328.6564 328.6564 44191.011 44191.011 215.03768 215.03768 121000 -17449.913 -17449.913 -17623.347 -17623.347 335.51913 335.51913 44203.611 44203.611 -0.19003286 -0.19003286 Loop time of 81.5564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.655 hours/ns, 12.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.35 | 81.35 | 81.35 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035242 | 0.035242 | 0.035242 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.19 Other | | 0.0174 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361370.0 ave 361370 max 361370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361370 Ave neighs/atom = 90.342500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.868215309673, Press = -0.0967838971927032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -17449.913 -17449.913 -17623.347 -17623.347 335.51913 335.51913 44203.611 44203.611 -0.19003286 -0.19003286 122000 -17456.693 -17456.693 -17626.951 -17626.951 329.37455 329.37455 44169.078 44169.078 1058.9964 1058.9964 Loop time of 82.78 on 1 procs for 1000 steps with 4000 atoms Performance: 1.044 ns/day, 22.994 hours/ns, 12.080 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.571 | 82.571 | 82.571 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03594 | 0.03594 | 0.03594 | 0.0 | 0.04 Output | 6.2e-05 | 6.2e-05 | 6.2e-05 | 0.0 | 0.00 Modify | 0.15507 | 0.15507 | 0.15507 | 0.0 | 0.19 Other | | 0.01761 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361350.0 ave 361350 max 361350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361350 Ave neighs/atom = 90.337500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871161840457, Press = 0.11171323830244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -17456.693 -17456.693 -17626.951 -17626.951 329.37455 329.37455 44169.078 44169.078 1058.9964 1058.9964 123000 -17450.744 -17450.744 -17624.029 -17624.029 335.23167 335.23167 44166.119 44166.119 1479.8481 1479.8481 Loop time of 81.2788 on 1 procs for 1000 steps with 4000 atoms Performance: 1.063 ns/day, 22.577 hours/ns, 12.303 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.074 | 81.074 | 81.074 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035254 | 0.035254 | 0.035254 | 0.0 | 0.04 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.15205 | 0.15205 | 0.15205 | 0.0 | 0.19 Other | | 0.01719 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360878.0 ave 360878 max 360878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360878 Ave neighs/atom = 90.219500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.863488348186, Press = -0.503112037858823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -17450.744 -17450.744 -17624.029 -17624.029 335.23167 335.23167 44166.119 44166.119 1479.8481 1479.8481 124000 -17460.827 -17460.827 -17630.211 -17630.211 327.68519 327.68519 44238.843 44238.843 -2245.3674 -2245.3674 Loop time of 81.0994 on 1 procs for 1000 steps with 4000 atoms Performance: 1.065 ns/day, 22.528 hours/ns, 12.331 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.895 | 80.895 | 80.895 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035338 | 0.035338 | 0.035338 | 0.0 | 0.04 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.15218 | 0.15218 | 0.15218 | 0.0 | 0.19 Other | | 0.0173 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361494.0 ave 361494 max 361494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361494 Ave neighs/atom = 90.373500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852447835402, Press = -0.453386550606997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -17460.827 -17460.827 -17630.211 -17630.211 327.68519 327.68519 44238.843 44238.843 -2245.3674 -2245.3674 125000 -17452.74 -17452.74 -17625.389 -17625.389 334.00133 334.00133 44219.187 44219.187 -807.92789 -807.92789 Loop time of 80.236 on 1 procs for 1000 steps with 4000 atoms Performance: 1.077 ns/day, 22.288 hours/ns, 12.463 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.033 | 80.033 | 80.033 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034932 | 0.034932 | 0.034932 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 0.19 Other | | 0.01712 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359372.0 ave 359372 max 359372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359372 Ave neighs/atom = 89.843000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846724755068, Press = 0.283651191915048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -17452.74 -17452.74 -17625.389 -17625.389 334.00133 334.00133 44219.187 44219.187 -807.92789 -807.92789 126000 -17446.935 -17446.935 -17623.721 -17623.721 342.00448 342.00448 44189.168 44189.168 700.6052 700.6052 Loop time of 81.875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.743 hours/ns, 12.214 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.669 | 81.669 | 81.669 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035657 | 0.035657 | 0.035657 | 0.0 | 0.04 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.15289 | 0.15289 | 0.15289 | 0.0 | 0.19 Other | | 0.01725 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360012.0 ave 360012 max 360012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360012 Ave neighs/atom = 90.003000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.855578683285, Press = -0.0513374448175367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -17446.935 -17446.935 -17623.721 -17623.721 342.00448 342.00448 44189.168 44189.168 700.6052 700.6052 127000 -17454.246 -17454.246 -17627.709 -17627.709 335.57612 335.57612 44192.168 44192.168 52.959907 52.959907 Loop time of 81.6034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.059 ns/day, 22.668 hours/ns, 12.254 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.398 | 81.398 | 81.398 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03543 | 0.03543 | 0.03543 | 0.0 | 0.04 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.15239 | 0.15239 | 0.15239 | 0.0 | 0.19 Other | | 0.01728 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361012.0 ave 361012 max 361012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361012 Ave neighs/atom = 90.253000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.867352338631, Press = -0.243840422264693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -17454.246 -17454.246 -17627.709 -17627.709 335.57612 335.57612 44192.168 44192.168 52.959907 52.959907 128000 -17450.95 -17450.95 -17623.887 -17623.887 334.5572 334.5572 44216.679 44216.679 -588.99756 -588.99756 Loop time of 79.8382 on 1 procs for 1000 steps with 4000 atoms Performance: 1.082 ns/day, 22.177 hours/ns, 12.525 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.636 | 79.636 | 79.636 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03477 | 0.03477 | 0.03477 | 0.0 | 0.04 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.14992 | 0.14992 | 0.14992 | 0.0 | 0.19 Other | | 0.017 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360598.0 ave 360598 max 360598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360598 Ave neighs/atom = 90.149500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886059565353, Press = -0.231025783909394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -17450.95 -17450.95 -17623.887 -17623.887 334.5572 334.5572 44216.679 44216.679 -588.99756 -588.99756 129000 -17454.601 -17454.601 -17626.218 -17626.218 332.00428 332.00428 44199.427 44199.427 -113.09808 -113.09808 Loop time of 78.8663 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.907 hours/ns, 12.680 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.665 | 78.665 | 78.665 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034338 | 0.034338 | 0.034338 | 0.0 | 0.04 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.1497 | 0.1497 | 0.1497 | 0.0 | 0.19 Other | | 0.01688 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360826.0 ave 360826 max 360826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360826 Ave neighs/atom = 90.206500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896084955029, Press = -0.00647597659488994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -17454.601 -17454.601 -17626.218 -17626.218 332.00428 332.00428 44199.427 44199.427 -113.09808 -113.09808 130000 -17451.676 -17451.676 -17626.152 -17626.152 337.53527 337.53527 44172.777 44172.777 1048.8253 1048.8253 Loop time of 79.1447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.985 hours/ns, 12.635 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.944 | 78.944 | 78.944 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034486 | 0.034486 | 0.034486 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.14919 | 0.14919 | 0.14919 | 0.0 | 0.19 Other | | 0.01677 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360990.0 ave 360990 max 360990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360990 Ave neighs/atom = 90.247500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90505555585, Press = -0.127358283779464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -17451.676 -17451.676 -17626.152 -17626.152 337.53527 337.53527 44172.777 44172.777 1048.8253 1048.8253 131000 -17458.126 -17458.126 -17630.223 -17630.223 332.93412 332.93412 44188.753 44188.753 -139.44873 -139.44873 Loop time of 78.5125 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.809 hours/ns, 12.737 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.312 | 78.312 | 78.312 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034277 | 0.034277 | 0.034277 | 0.0 | 0.04 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.14905 | 0.14905 | 0.14905 | 0.0 | 0.19 Other | | 0.01668 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361332.0 ave 361332 max 361332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361332 Ave neighs/atom = 90.333000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895474006073, Press = -0.502415583478223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -17458.126 -17458.126 -17630.223 -17630.223 332.93412 332.93412 44188.753 44188.753 -139.44873 -139.44873 132000 -17449.305 -17449.305 -17623.295 -17623.295 336.59441 336.59441 44261.493 44261.493 -2353.0121 -2353.0121 Loop time of 76.8163 on 1 procs for 1000 steps with 4000 atoms Performance: 1.125 ns/day, 21.338 hours/ns, 13.018 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.619 | 76.619 | 76.619 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033814 | 0.033814 | 0.033814 | 0.0 | 0.04 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.14646 | 0.14646 | 0.14646 | 0.0 | 0.19 Other | | 0.0165 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360468.0 ave 360468 max 360468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360468 Ave neighs/atom = 90.117000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895482320353, Press = -0.154892119506723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -17449.305 -17449.305 -17623.295 -17623.295 336.59441 336.59441 44261.493 44261.493 -2353.0121 -2353.0121 133000 -17453.794 -17453.794 -17623.467 -17623.467 328.244 328.244 44183.489 44183.489 761.1822 761.1822 Loop time of 77.3776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.117 ns/day, 21.494 hours/ns, 12.924 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.179 | 77.179 | 77.179 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 0.04 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 0.19 Other | | 0.01653 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359890.0 ave 359890 max 359890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359890 Ave neighs/atom = 89.972500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.90382304407, Press = 0.436184063393191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -17453.794 -17453.794 -17623.467 -17623.467 328.244 328.244 44183.489 44183.489 761.1822 761.1822 134000 -17452.201 -17452.201 -17620.991 -17620.991 326.53491 326.53491 44154.892 44154.892 2255.36 2255.36 Loop time of 77.8595 on 1 procs for 1000 steps with 4000 atoms Performance: 1.110 ns/day, 21.628 hours/ns, 12.844 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.661 | 77.661 | 77.661 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034125 | 0.034125 | 0.034125 | 0.0 | 0.04 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.19 Other | | 0.01663 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361162.0 ave 361162 max 361162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361162 Ave neighs/atom = 90.290500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920808057555, Press = -0.200881400554597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -17452.201 -17452.201 -17620.991 -17620.991 326.53491 326.53491 44154.892 44154.892 2255.36 2255.36 135000 -17450.886 -17450.886 -17620.513 -17620.513 328.15542 328.15542 44216.074 44216.074 -327.5443 -327.5443 Loop time of 77.9888 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.664 hours/ns, 12.822 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.789 | 77.789 | 77.789 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034071 | 0.034071 | 0.034071 | 0.0 | 0.04 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.14843 | 0.14843 | 0.14843 | 0.0 | 0.19 Other | | 0.01681 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362038.0 ave 362038 max 362038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362038 Ave neighs/atom = 90.509500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915511139082, Press = -0.467565834598876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -17450.886 -17450.886 -17620.513 -17620.513 328.15542 328.15542 44216.074 44216.074 -327.5443 -327.5443 136000 -17454.716 -17454.716 -17624.464 -17624.464 328.38872 328.38872 44238.621 44238.621 -1679.485 -1679.485 Loop time of 79.0023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.945 hours/ns, 12.658 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.802 | 78.802 | 78.802 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034587 | 0.034587 | 0.034587 | 0.0 | 0.04 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.1489 | 0.1489 | 0.1489 | 0.0 | 0.19 Other | | 0.01685 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360934.0 ave 360934 max 360934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360934 Ave neighs/atom = 90.233500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928251102102, Press = -0.0493287346666887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -17454.716 -17454.716 -17624.464 -17624.464 328.38872 328.38872 44238.621 44238.621 -1679.485 -1679.485 137000 -17453.387 -17453.387 -17626.675 -17626.675 335.23623 335.23623 44180.439 44180.439 525.23386 525.23386 Loop time of 77.9626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.656 hours/ns, 12.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.764 | 77.764 | 77.764 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034242 | 0.034242 | 0.034242 | 0.0 | 0.04 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.14813 | 0.14813 | 0.14813 | 0.0 | 0.19 Other | | 0.01654 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360248.0 ave 360248 max 360248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360248 Ave neighs/atom = 90.062000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938391706622, Press = 0.323525462546754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -17453.387 -17453.387 -17626.675 -17626.675 335.23623 335.23623 44180.439 44180.439 525.23386 525.23386 138000 -17451.997 -17451.997 -17624.44 -17624.44 333.60276 333.60276 44131.034 44131.034 2905.2008 2905.2008 Loop time of 77.4651 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.518 hours/ns, 12.909 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.266 | 77.266 | 77.266 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034069 | 0.034069 | 0.034069 | 0.0 | 0.04 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.14809 | 0.14809 | 0.14809 | 0.0 | 0.19 Other | | 0.01663 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361212.0 ave 361212 max 361212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361212 Ave neighs/atom = 90.303000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.957880715398, Press = -0.404504937506451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -17451.997 -17451.997 -17624.44 -17624.44 333.60276 333.60276 44131.034 44131.034 2905.2008 2905.2008 139000 -17454.278 -17454.278 -17620.609 -17620.609 321.77951 321.77951 44229.642 44229.642 -1076.2912 -1076.2912 Loop time of 77.281 on 1 procs for 1000 steps with 4000 atoms Performance: 1.118 ns/day, 21.467 hours/ns, 12.940 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.083 | 77.083 | 77.083 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034015 | 0.034015 | 0.034015 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.14748 | 0.14748 | 0.14748 | 0.0 | 0.19 Other | | 0.0166 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 362208.0 ave 362208 max 362208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 362208 Ave neighs/atom = 90.552000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.954886739801, Press = -0.556239635018926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -17454.278 -17454.278 -17620.609 -17620.609 321.77951 321.77951 44229.642 44229.642 -1076.2912 -1076.2912 140000 -17458.958 -17458.958 -17630.319 -17630.319 331.50927 331.50927 44216.665 44216.665 -1289.7027 -1289.7027 Loop time of 77.7845 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.607 hours/ns, 12.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.585 | 77.585 | 77.585 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034339 | 0.034339 | 0.034339 | 0.0 | 0.04 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.14887 | 0.14887 | 0.14887 | 0.0 | 0.19 Other | | 0.01655 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361260.0 ave 361260 max 361260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361260 Ave neighs/atom = 90.315000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.949023114386, Press = -0.00966030263593402 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -17458.958 -17458.958 -17630.319 -17630.319 331.50927 331.50927 44216.665 44216.665 -1289.7027 -1289.7027 141000 -17452.41 -17452.41 -17626.352 -17626.352 336.50248 336.50248 44191.416 44191.416 254.97633 254.97633 Loop time of 77.7001 on 1 procs for 1000 steps with 4000 atoms Performance: 1.112 ns/day, 21.583 hours/ns, 12.870 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.502 | 77.502 | 77.502 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034222 | 0.034222 | 0.034222 | 0.0 | 0.04 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.14741 | 0.14741 | 0.14741 | 0.0 | 0.19 Other | | 0.01646 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 359898.0 ave 359898 max 359898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 359898 Ave neighs/atom = 89.974500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.946141189553, Press = 0.0742245641581433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.607 | 4.607 | 4.607 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -17452.41 -17452.41 -17626.352 -17626.352 336.50248 336.50248 44191.416 44191.416 254.97633 254.97633 142000 -17446.095 -17446.095 -17621.986 -17621.986 340.27331 340.27331 44191.906 44191.906 772.17174 772.17174 Loop time of 76.2402 on 1 procs for 1000 steps with 4000 atoms Performance: 1.133 ns/day, 21.178 hours/ns, 13.116 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.046 | 76.046 | 76.046 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033107 | 0.033107 | 0.033107 | 0.0 | 0.04 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.14495 | 0.14495 | 0.14495 | 0.0 | 0.19 Other | | 0.01604 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361076.0 ave 361076 max 361076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361076 Ave neighs/atom = 90.269000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 44198.056123238 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0