# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.519999980926514*${_u_distance} variable latticeconst_converted equal 3.519999980926514*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999998092651 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000448942 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style adp pair_coeff * * ./SM_477692857359_000-files/b'Ni.adp' Ni Reading potential file ./SM_477692857359_000-files/b'Ni.adp' with DATE: 2011-06-20 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 43614.2072910155 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2072910155/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2072910155/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2072910155/(1*1*${_u_distance}) variable V0_metal equal 43614.2072910155/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2072910155*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2072910155 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.168 ghost atom cutoff = 7.168 binsize = 3.584, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair adp, perpetual attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 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 43614.207 43614.207 4217.3619 4217.3619 1000 -17441.394 -17441.394 -17618.155 -17618.155 341.95785 341.95785 44011.977 44011.977 -2284.8619 -2284.8619 Loop time of 40.9418 on 1 procs for 1000 steps with 4000 atoms Performance: 2.110 ns/day, 11.373 hours/ns, 24.425 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.474 | 40.474 | 40.474 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1167 | 0.1167 | 0.1167 | 0.0 | 0.29 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.28962 | 0.28962 | 0.28962 | 0.0 | 0.71 Other | | 0.06165 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280000 ave 280000 max 280000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17441.394 -17441.394 -17618.155 -17618.155 341.95785 341.95785 44011.977 44011.977 -2284.8619 -2284.8619 2000 -17454.938 -17454.938 -17622.162 -17622.162 323.5057 323.5057 43935.917 43935.917 283.4441 283.4441 Loop time of 43.4895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.080 hours/ns, 22.994 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.955 | 42.955 | 42.955 | 0.0 | 98.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.26 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.33944 | 0.33944 | 0.33944 | 0.0 | 0.78 Other | | 0.08167 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8047 ave 8047 max 8047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278407 ave 278407 max 278407 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278407 Ave neighs/atom = 69.6017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17454.938 -17454.938 -17622.162 -17622.162 323.5057 323.5057 43935.917 43935.917 283.4441 283.4441 3000 -17450.606 -17450.606 -17625.867 -17625.867 339.05388 339.05388 43946.792 43946.792 -15.750769 -15.750769 Loop time of 41.7151 on 1 procs for 1000 steps with 4000 atoms Performance: 2.071 ns/day, 11.588 hours/ns, 23.972 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.13 | 41.13 | 41.13 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.37 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.34954 | 0.34954 | 0.34954 | 0.0 | 0.84 Other | | 0.08183 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278540 ave 278540 max 278540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278540 Ave neighs/atom = 69.635 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17450.606 -17450.606 -17625.867 -17625.867 339.05388 339.05388 43946.792 43946.792 -15.750769 -15.750769 4000 -17449.906 -17449.906 -17622.224 -17622.224 333.36117 333.36117 43956.337 43956.337 -189.9912 -189.9912 Loop time of 43.3912 on 1 procs for 1000 steps with 4000 atoms Performance: 1.991 ns/day, 12.053 hours/ns, 23.046 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.826 | 42.826 | 42.826 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13397 | 0.13397 | 0.13397 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.39008 | 0.39008 | 0.39008 | 0.0 | 0.90 Other | | 0.04134 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8074 ave 8074 max 8074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278632 ave 278632 max 278632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278632 Ave neighs/atom = 69.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17449.906 -17449.906 -17622.224 -17622.224 333.36117 333.36117 43956.337 43956.337 -189.9912 -189.9912 5000 -17454.081 -17454.081 -17624.951 -17624.951 330.55903 330.55903 43901.153 43901.153 1807.2672 1807.2672 Loop time of 40.9996 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.389 hours/ns, 24.390 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.434 | 40.434 | 40.434 | 0.0 | 98.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12349 | 0.12349 | 0.12349 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40011 | 0.40011 | 0.40011 | 0.0 | 0.98 Other | | 0.04182 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8032 ave 8032 max 8032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278550 ave 278550 max 278550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278550 Ave neighs/atom = 69.6375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.143693815873, Press = -290.467196779295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17454.081 -17454.081 -17624.951 -17624.951 330.55903 330.55903 43901.153 43901.153 1807.2672 1807.2672 6000 -17449.555 -17449.555 -17623.513 -17623.513 336.53337 336.53337 44014.39 44014.39 -2578.8321 -2578.8321 Loop time of 41.7925 on 1 procs for 1000 steps with 4000 atoms Performance: 2.067 ns/day, 11.609 hours/ns, 23.928 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.273 | 41.273 | 41.273 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11393 | 0.11393 | 0.11393 | 0.0 | 0.27 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36442 | 0.36442 | 0.36442 | 0.0 | 0.87 Other | | 0.04154 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8110 ave 8110 max 8110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278552 ave 278552 max 278552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278552 Ave neighs/atom = 69.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.618237528997, Press = -42.8287079930265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17449.555 -17449.555 -17623.513 -17623.513 336.53337 336.53337 44014.39 44014.39 -2578.8321 -2578.8321 7000 -17454.767 -17454.767 -17626.297 -17626.297 331.83646 331.83646 43893.248 43893.248 1984.6871 1984.6871 Loop time of 42.4145 on 1 procs for 1000 steps with 4000 atoms Performance: 2.037 ns/day, 11.782 hours/ns, 23.577 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.92 | 41.92 | 41.92 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073185 | 0.073185 | 0.073185 | 0.0 | 0.17 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.39949 | 0.39949 | 0.39949 | 0.0 | 0.94 Other | | 0.02147 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7996 ave 7996 max 7996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278410 ave 278410 max 278410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278410 Ave neighs/atom = 69.6025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.016376730426, Press = 14.6834056328754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17454.767 -17454.767 -17626.297 -17626.297 331.83646 331.83646 43893.248 43893.248 1984.6871 1984.6871 8000 -17448.34 -17448.34 -17620.698 -17620.698 333.43882 333.43882 43947.792 43947.792 96.384723 96.384723 Loop time of 42.49 on 1 procs for 1000 steps with 4000 atoms Performance: 2.033 ns/day, 11.803 hours/ns, 23.535 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.936 | 41.936 | 41.936 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11389 | 0.11389 | 0.11389 | 0.0 | 0.27 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.39791 | 0.39791 | 0.39791 | 0.0 | 0.94 Other | | 0.04197 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8062 ave 8062 max 8062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278523 ave 278523 max 278523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278523 Ave neighs/atom = 69.6308 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.129289682067, Press = -18.7194379392837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17448.34 -17448.34 -17620.698 -17620.698 333.43882 333.43882 43947.792 43947.792 96.384723 96.384723 9000 -17459.757 -17459.757 -17627.362 -17627.362 324.24303 324.24303 43957.268 43957.268 -637.37028 -637.37028 Loop time of 41.9272 on 1 procs for 1000 steps with 4000 atoms Performance: 2.061 ns/day, 11.646 hours/ns, 23.851 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.469 | 41.469 | 41.469 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.27 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30275 | 0.30275 | 0.30275 | 0.0 | 0.72 Other | | 0.0416 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8048 ave 8048 max 8048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278473 ave 278473 max 278473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278473 Ave neighs/atom = 69.6183 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.568803475104, Press = 0.758651740466025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17459.757 -17459.757 -17627.362 -17627.362 324.24303 324.24303 43957.268 43957.268 -637.37028 -637.37028 10000 -17448.494 -17448.494 -17623.798 -17623.798 339.13875 339.13875 43930.803 43930.803 684.54861 684.54861 Loop time of 42.04 on 1 procs for 1000 steps with 4000 atoms Performance: 2.055 ns/day, 11.678 hours/ns, 23.787 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.55 | 41.55 | 41.55 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14397 | 0.14397 | 0.14397 | 0.0 | 0.34 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.30472 | 0.30472 | 0.30472 | 0.0 | 0.72 Other | | 0.04159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8070 ave 8070 max 8070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278500 ave 278500 max 278500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278500 Ave neighs/atom = 69.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.588695431725, Press = -4.73304571868201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17448.494 -17448.494 -17623.798 -17623.798 339.13875 339.13875 43930.803 43930.803 684.54861 684.54861 11000 -17454.137 -17454.137 -17623.007 -17623.007 326.69146 326.69146 44022.064 44022.064 -2994.6222 -2994.6222 Loop time of 42.6497 on 1 procs for 1000 steps with 4000 atoms Performance: 2.026 ns/day, 11.847 hours/ns, 23.447 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.161 | 42.161 | 42.161 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12179 | 0.12179 | 0.12179 | 0.0 | 0.29 Output | 9.203e-05 | 9.203e-05 | 9.203e-05 | 0.0 | 0.00 Modify | 0.34551 | 0.34551 | 0.34551 | 0.0 | 0.81 Other | | 0.02139 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8084 ave 8084 max 8084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278578 ave 278578 max 278578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278578 Ave neighs/atom = 69.6445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.938775181931, Press = -10.895564844473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17454.137 -17454.137 -17623.007 -17623.007 326.69146 326.69146 44022.064 44022.064 -2994.6222 -2994.6222 12000 -17447.743 -17447.743 -17621.768 -17621.768 336.66287 336.66287 43902.107 43902.107 1909.9876 1909.9876 Loop time of 40.2191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.148 ns/day, 11.172 hours/ns, 24.864 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.627 | 39.627 | 39.627 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12302 | 0.12302 | 0.12302 | 0.0 | 0.31 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.38763 | 0.38763 | 0.38763 | 0.0 | 0.96 Other | | 0.08151 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8013 ave 8013 max 8013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278360 ave 278360 max 278360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278360 Ave neighs/atom = 69.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.184998289258, Press = 8.37943779293727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17447.743 -17447.743 -17621.768 -17621.768 336.66287 336.66287 43902.107 43902.107 1909.9876 1909.9876 13000 -17452.922 -17452.922 -17628.163 -17628.163 339.0162 339.0162 43949.39 43949.39 -228.16374 -228.16374 Loop time of 41.3001 on 1 procs for 1000 steps with 4000 atoms Performance: 2.092 ns/day, 11.472 hours/ns, 24.213 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.783 | 40.783 | 40.783 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093413 | 0.093413 | 0.093413 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37177 | 0.37177 | 0.37177 | 0.0 | 0.90 Other | | 0.05147 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8077 ave 8077 max 8077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278533 ave 278533 max 278533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278533 Ave neighs/atom = 69.6333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.371047482716, Press = -6.6458265066152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17452.922 -17452.922 -17628.163 -17628.163 339.0162 339.0162 43949.39 43949.39 -228.16374 -228.16374 14000 -17452.909 -17452.909 -17623.494 -17623.494 330.00835 330.00835 43964.959 43964.959 -771.79156 -771.79156 Loop time of 40.7137 on 1 procs for 1000 steps with 4000 atoms Performance: 2.122 ns/day, 11.309 hours/ns, 24.562 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.204 | 40.204 | 40.204 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13345 | 0.13345 | 0.13345 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35484 | 0.35484 | 0.35484 | 0.0 | 0.87 Other | | 0.02131 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8080 ave 8080 max 8080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278570 ave 278570 max 278570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278570 Ave neighs/atom = 69.6425 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.489454208292, Press = -0.217042549087078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17452.909 -17452.909 -17623.494 -17623.494 330.00835 330.00835 43964.959 43964.959 -771.79156 -771.79156 15000 -17449.239 -17449.239 -17620.849 -17620.849 331.99112 331.99112 43916.943 43916.943 1307.2966 1307.2966 Loop time of 39.6433 on 1 procs for 1000 steps with 4000 atoms Performance: 2.179 ns/day, 11.012 hours/ns, 25.225 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.023 | 39.023 | 39.023 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17379 | 0.17379 | 0.17379 | 0.0 | 0.44 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40542 | 0.40542 | 0.40542 | 0.0 | 1.02 Other | | 0.04148 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8079 ave 8079 max 8079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278403 ave 278403 max 278403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278403 Ave neighs/atom = 69.6008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.421831181644, Press = -2.41687740069929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17449.239 -17449.239 -17620.849 -17620.849 331.99112 331.99112 43916.943 43916.943 1307.2966 1307.2966 16000 -17456.843 -17456.843 -17626.437 -17626.437 328.0911 328.0911 43992.359 43992.359 -2043.6237 -2043.6237 Loop time of 40.5268 on 1 procs for 1000 steps with 4000 atoms Performance: 2.132 ns/day, 11.257 hours/ns, 24.675 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.195 | 40.195 | 40.195 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052902 | 0.052902 | 0.052902 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25791 | 0.25791 | 0.25791 | 0.0 | 0.64 Other | | 0.02137 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8033 ave 8033 max 8033 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278486 ave 278486 max 278486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278486 Ave neighs/atom = 69.6215 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.236712427242, Press = -4.234634333033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17456.843 -17456.843 -17626.437 -17626.437 328.0911 328.0911 43992.359 43992.359 -2043.6237 -2043.6237 17000 -17450.655 -17450.655 -17622.764 -17622.764 332.95703 332.95703 43892.396 43892.396 2238.8697 2238.8697 Loop time of 38.2607 on 1 procs for 1000 steps with 4000 atoms Performance: 2.258 ns/day, 10.628 hours/ns, 26.136 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.757 | 37.757 | 37.757 | 0.0 | 98.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093263 | 0.093263 | 0.093263 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38925 | 0.38925 | 0.38925 | 0.0 | 1.02 Other | | 0.0215 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278429 ave 278429 max 278429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278429 Ave neighs/atom = 69.6072 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.114267945111, Press = 5.55422873045846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17450.655 -17450.655 -17622.764 -17622.764 332.95703 332.95703 43892.396 43892.396 2238.8697 2238.8697 18000 -17452.374 -17452.374 -17625.404 -17625.404 334.73753 334.73753 43947.243 43947.243 -106.36467 -106.36467 Loop time of 38.0913 on 1 procs for 1000 steps with 4000 atoms Performance: 2.268 ns/day, 10.581 hours/ns, 26.253 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.648 | 37.648 | 37.648 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065198 | 0.065198 | 0.065198 | 0.0 | 0.17 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33603 | 0.33603 | 0.33603 | 0.0 | 0.88 Other | | 0.04195 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8083 ave 8083 max 8083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278509 ave 278509 max 278509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278509 Ave neighs/atom = 69.6273 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.082287751305, Press = -5.5241591974497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17452.374 -17452.374 -17625.404 -17625.404 334.73753 334.73753 43947.243 43947.243 -106.36467 -106.36467 19000 -17445.859 -17445.859 -17619.592 -17619.592 336.09739 336.09739 43971.731 43971.731 -795.19776 -795.19776 Loop time of 38.326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.254 ns/day, 10.646 hours/ns, 26.092 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.828 | 37.828 | 37.828 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.35378 | 0.35378 | 0.35378 | 0.0 | 0.92 Other | | 0.04158 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8032 ave 8032 max 8032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278484 ave 278484 max 278484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278484 Ave neighs/atom = 69.621 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.210471353215, Press = 0.342005387238775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17445.859 -17445.859 -17619.592 -17619.592 336.09739 336.09739 43971.731 43971.731 -795.19776 -795.19776 20000 -17450.689 -17450.689 -17623.301 -17623.301 333.92872 333.92872 43935.384 43935.384 519.53567 519.53567 Loop time of 38.1872 on 1 procs for 1000 steps with 4000 atoms Performance: 2.263 ns/day, 10.608 hours/ns, 26.187 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.644 | 37.644 | 37.644 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10399 | 0.10399 | 0.10399 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.41422 | 0.41422 | 0.41422 | 0.0 | 1.08 Other | | 0.02464 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8053 ave 8053 max 8053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278382 ave 278382 max 278382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278382 Ave neighs/atom = 69.5955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.215570343443, Press = -1.07049714280256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17450.689 -17450.689 -17623.301 -17623.301 333.92872 333.92872 43935.384 43935.384 519.53567 519.53567 21000 -17443.125 -17443.125 -17620.127 -17620.127 342.42386 342.42386 43984.057 43984.057 -1157.082 -1157.082 Loop time of 39.906 on 1 procs for 1000 steps with 4000 atoms Performance: 2.165 ns/day, 11.085 hours/ns, 25.059 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.342 | 39.342 | 39.342 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12992 | 0.12992 | 0.12992 | 0.0 | 0.33 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37277 | 0.37277 | 0.37277 | 0.0 | 0.93 Other | | 0.06147 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8078 ave 8078 max 8078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278547 ave 278547 max 278547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278547 Ave neighs/atom = 69.6368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.304070547805, Press = -2.09458688271994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17443.125 -17443.125 -17620.127 -17620.127 342.42386 342.42386 43984.057 43984.057 -1157.082 -1157.082 22000 -17452.176 -17452.176 -17624.738 -17624.738 333.83385 333.83385 43925.732 43925.732 835.70144 835.70144 Loop time of 45.789 on 1 procs for 1000 steps with 4000 atoms Performance: 1.887 ns/day, 12.719 hours/ns, 21.839 timesteps/s 41.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.255 | 45.255 | 45.255 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16757 | 0.16757 | 0.16757 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32465 | 0.32465 | 0.32465 | 0.0 | 0.71 Other | | 0.04155 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8078 ave 8078 max 8078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278408 ave 278408 max 278408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278408 Ave neighs/atom = 69.602 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.364667855861, Press = 1.70624213817953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17452.176 -17452.176 -17624.738 -17624.738 333.83385 333.83385 43925.732 43925.732 835.70144 835.70144 23000 -17443.644 -17443.644 -17620.444 -17620.444 342.03306 342.03306 43948.86 43948.86 162.13321 162.13321 Loop time of 43.4919 on 1 procs for 1000 steps with 4000 atoms Performance: 1.987 ns/day, 12.081 hours/ns, 22.993 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.866 | 42.866 | 42.866 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15429 | 0.15429 | 0.15429 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41032 | 0.41032 | 0.41032 | 0.0 | 0.94 Other | | 0.06156 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8054 ave 8054 max 8054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278610 ave 278610 max 278610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278610 Ave neighs/atom = 69.6525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.46859201908, Press = -4.58877910055798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17443.644 -17443.644 -17620.444 -17620.444 342.03306 342.03306 43948.86 43948.86 162.13321 162.13321 24000 -17449.719 -17449.719 -17623.969 -17623.969 337.09966 337.09966 43985.267 43985.267 -1507.0445 -1507.0445 Loop time of 44.3875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.330 hours/ns, 22.529 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.949 | 43.949 | 43.949 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073471 | 0.073471 | 0.073471 | 0.0 | 0.17 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34393 | 0.34393 | 0.34393 | 0.0 | 0.77 Other | | 0.02138 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8089 ave 8089 max 8089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278428 ave 278428 max 278428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278428 Ave neighs/atom = 69.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.447791001921, Press = 1.07111671281614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17449.719 -17449.719 -17623.969 -17623.969 337.09966 337.09966 43985.267 43985.267 -1507.0445 -1507.0445 25000 -17450.134 -17450.134 -17623.117 -17623.117 334.64715 334.64715 43907.163 43907.163 1628.5814 1628.5814 Loop time of 41.191 on 1 procs for 1000 steps with 4000 atoms Performance: 2.098 ns/day, 11.442 hours/ns, 24.277 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.733 | 40.733 | 40.733 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1131 | 0.1131 | 0.1131 | 0.0 | 0.27 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30344 | 0.30344 | 0.30344 | 0.0 | 0.74 Other | | 0.04137 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8025 ave 8025 max 8025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278465 ave 278465 max 278465 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278465 Ave neighs/atom = 69.6162 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.380222216126, Press = -1.00440789007071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17450.134 -17450.134 -17623.117 -17623.117 334.64715 334.64715 43907.163 43907.163 1628.5814 1628.5814 26000 -17452.819 -17452.819 -17625.877 -17625.877 334.79232 334.79232 43991.819 43991.819 -1887.8793 -1887.8793 Loop time of 41.4751 on 1 procs for 1000 steps with 4000 atoms Performance: 2.083 ns/day, 11.521 hours/ns, 24.111 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.907 | 40.907 | 40.907 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11267 | 0.11267 | 0.11267 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41419 | 0.41419 | 0.41419 | 0.0 | 1.00 Other | | 0.04116 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8062 ave 8062 max 8062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278525 ave 278525 max 278525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278525 Ave neighs/atom = 69.6312 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.31079065704, Press = -1.58136922490753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17452.819 -17452.819 -17625.877 -17625.877 334.79232 334.79232 43991.819 43991.819 -1887.8793 -1887.8793 27000 -17450.337 -17450.337 -17623.395 -17623.395 334.7928 334.7928 43908.934 43908.934 1409.4937 1409.4937 Loop time of 40.9447 on 1 procs for 1000 steps with 4000 atoms Performance: 2.110 ns/day, 11.374 hours/ns, 24.423 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.608 | 40.608 | 40.608 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052574 | 0.052574 | 0.052574 | 0.0 | 0.13 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.26282 | 0.26282 | 0.26282 | 0.0 | 0.64 Other | | 0.02116 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8050 ave 8050 max 8050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278404 ave 278404 max 278404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278404 Ave neighs/atom = 69.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.332948565932, Press = 1.98814676339466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17450.337 -17450.337 -17623.395 -17623.395 334.7928 334.7928 43908.934 43908.934 1409.4937 1409.4937 28000 -17454.527 -17454.527 -17625.207 -17625.207 330.19232 330.19232 43950.761 43950.761 -350.36766 -350.36766 Loop time of 39.8559 on 1 procs for 1000 steps with 4000 atoms Performance: 2.168 ns/day, 11.071 hours/ns, 25.090 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.337 | 39.337 | 39.337 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07323 | 0.07323 | 0.07323 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.40364 | 0.40364 | 0.40364 | 0.0 | 1.01 Other | | 0.04159 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8035 ave 8035 max 8035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278498 ave 278498 max 278498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278498 Ave neighs/atom = 69.6245 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.259883933486, Press = -4.31151809427601 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17454.527 -17454.527 -17625.207 -17625.207 330.19232 330.19232 43950.761 43950.761 -350.36766 -350.36766 29000 -17450.591 -17450.591 -17622.881 -17622.881 333.30612 333.30612 43979.073 43979.073 -1218.2902 -1218.2902 Loop time of 38.881 on 1 procs for 1000 steps with 4000 atoms Performance: 2.222 ns/day, 10.800 hours/ns, 25.720 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.505 | 38.505 | 38.505 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092671 | 0.092671 | 0.092671 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22219 | 0.22219 | 0.22219 | 0.0 | 0.57 Other | | 0.06107 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278510 ave 278510 max 278510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278510 Ave neighs/atom = 69.6275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.157485246898, Press = 1.15045955096516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17450.591 -17450.591 -17622.881 -17622.881 333.30612 333.30612 43979.073 43979.073 -1218.2902 -1218.2902 30000 -17454.752 -17454.752 -17624.341 -17624.341 328.08063 328.08063 43920.112 43920.112 855.3615 855.3615 Loop time of 37.6186 on 1 procs for 1000 steps with 4000 atoms Performance: 2.297 ns/day, 10.450 hours/ns, 26.583 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.103 | 37.103 | 37.103 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093742 | 0.093742 | 0.093742 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40027 | 0.40027 | 0.40027 | 0.0 | 1.06 Other | | 0.02146 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8029 ave 8029 max 8029 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278461 ave 278461 max 278461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278461 Ave neighs/atom = 69.6153 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.128443962885, Press = -1.04183987342202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17454.752 -17454.752 -17624.341 -17624.341 328.08063 328.08063 43920.112 43920.112 855.3615 855.3615 31000 -17452.337 -17452.337 -17622.511 -17622.511 329.21312 329.21312 43959.467 43959.467 -598.383 -598.383 Loop time of 38.5277 on 1 procs for 1000 steps with 4000 atoms Performance: 2.243 ns/day, 10.702 hours/ns, 25.955 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.211 | 38.211 | 38.211 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053379 | 0.053379 | 0.053379 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22207 | 0.22207 | 0.22207 | 0.0 | 0.58 Other | | 0.04154 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8073 ave 8073 max 8073 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278479 ave 278479 max 278479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278479 Ave neighs/atom = 69.6197 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.18734750496, Press = -0.800425975085429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17452.337 -17452.337 -17622.511 -17622.511 329.21312 329.21312 43959.467 43959.467 -598.383 -598.383 32000 -17450.666 -17450.666 -17625.137 -17625.137 337.52572 337.52572 43927.076 43927.076 654.35346 654.35346 Loop time of 40.0025 on 1 procs for 1000 steps with 4000 atoms Performance: 2.160 ns/day, 11.112 hours/ns, 24.998 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.514 | 39.514 | 39.514 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15312 | 0.15312 | 0.15312 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2945 | 0.2945 | 0.2945 | 0.0 | 0.74 Other | | 0.04126 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8055 ave 8055 max 8055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 278388 ave 278388 max 278388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278388 Ave neighs/atom = 69.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 43947.0368077366 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0