# periodic boundary conditions along all three dimensions
boundary p p p

# Set neighbor skin
variable neigh_skin equal 2.0*${_u_distance}
variable neigh_skin equal 2.0*1
neighbor ${neigh_skin} bin
neighbor 2 bin

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 4.939586490392685*${_u_distance}
variable latticeconst_converted equal 4.939586490392685*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.93958649039268
Lattice spacing in x,y,z = 4.93959 4.93959 4.93959
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (49.3959 49.3959 49.3959)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000452995 secs

variable mass_converted equal 207.2*${_u_mass}
variable mass_converted equal 207.2*1

kim_interactions Pb
#=== BEGIN kim_interactions ==================================
pair_style kim Morse_Shifted_GirifalcoWeizer_1959MedCutoff_Pb__MO_958424213898_004
pair_coeff * * Pb 
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 207.2

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 120523.513164844    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*1*${_u_distance})
variable      V0_metal equal 120523.513164844/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 120523.513164844*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 120523.513164844 Angstroms^3

# set the time step to 0.001 picoseconds
variable timestep_converted equal 0.001*${_u_time}
variable timestep_converted equal 0.001*1
timestep ${timestep_converted}
timestep 0.001

variable temp_converted equal 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 293.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 1

# compute the time averages of pressure, temperature, and volume, respectively
# ignore the first 5000 timesteps
variable      etotal_metal equal etotal/${_u_energy}
variable      etotal_metal equal etotal/1
variable      pe_metal equal pe/${_u_energy}
variable      pe_metal equal pe/1
variable      T_metal equal temp/${_u_temperature}
variable      T_metal equal temp/1
variable      V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*${_u_distance}*${_u_distance})
variable      V_metal equal vol/(1*1*${_u_distance})
variable      V_metal equal vol/(1*1*1)
variable      P_metal equal press/${_u_pressure}
variable      P_metal equal press/1
fix           avgmyTemp  all ave/time 5 20 100 v_T_metal  ave running start 5000
fix           avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000
fix           avgmyVol   all ave/time 5 20 100 v_V_metal   ave running start 5000

# extract fix quantities into variables so they can be used in if-else logic later.
variable      T equal f_avgmyTemp
variable      P equal f_avgmyPress
variable      V equal f_avgmyVol

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

# print to logfile every 1000 timesteps
thermo_style  custom step etotal v_etotal_metal pe v_pe_metal               temp v_T_metal vol v_V_metal press v_P_metal
thermo        1000

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 12.1546
  ghost atom cutoff = 12.1546
  binsize = 6.0773, bins = 9 9 9
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 12.1546
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 7.386 | 7.386 | 7.386 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -7916.0532   -7916.0532   -8067.5857   -8067.5857       293.15       293.15    120523.51    120523.51    1342.9279    1342.9279 
    1000   -7745.5086   -7745.5086   -7897.1546   -7897.1546    293.36949    293.36949    122474.76    122474.76    280.41369    280.41369 
Loop time of 17.5058 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.936 ns/day, 4.863 hours/ns, 57.124 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    | 17.295     | 17.295     | 17.295     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.048489   | 0.048489   | 0.048489   |   0.0 |  0.28
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.14442    | 0.14442    | 0.14442    |   0.0 |  0.82
Other   |            | 0.01749    |            |       |  0.10

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:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  992000 ave 992000 max 992000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 992000
Ave neighs/atom = 248
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -7745.5086   -7745.5086   -7897.1546   -7897.1546    293.36949    293.36949    122474.76    122474.76    280.41369    280.41369 
    2000   -7772.2727   -7772.2727   -7917.2383   -7917.2383    280.44572    280.44572    122419.01    122419.01   -287.09347   -287.09347 
Loop time of 17.1998 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.023 ns/day, 4.778 hours/ns, 58.140 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    | 16.994     | 16.994     | 16.994     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.046487   | 0.046487   | 0.046487   |   0.0 |  0.27
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.1419     | 0.1419     | 0.1419     |   0.0 |  0.83
Other   |            | 0.01761    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8227 ave 8227 max 8227 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940966 ave 940966 max 940966 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940966
Ave neighs/atom = 235.242
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -7772.2727   -7772.2727   -7917.2383   -7917.2383    280.44572    280.44572    122419.01    122419.01   -287.09347   -287.09347 
    3000   -7756.9687   -7756.9687   -7909.8541   -7909.8541     295.7673     295.7673    122471.15    122471.15   -120.72959   -120.72959 
Loop time of 15.6174 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.532 ns/day, 4.338 hours/ns, 64.031 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    | 15.427     | 15.427     | 15.427     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0426     | 0.0426     | 0.0426     |   0.0 |  0.27
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.13225    | 0.13225    | 0.13225    |   0.0 |  0.85
Other   |            | 0.01506    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8201 ave 8201 max 8201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941402 ave 941402 max 941402 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941402
Ave neighs/atom = 235.351
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -7756.9687   -7756.9687   -7909.8541   -7909.8541     295.7673     295.7673    122471.15    122471.15   -120.72959   -120.72959 
    4000   -7759.7354   -7759.7354   -7913.2958   -7913.2958    297.07303    297.07303    122441.04    122441.04   -126.88095   -126.88095 
Loop time of 16.5075 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.234 ns/day, 4.585 hours/ns, 60.579 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    | 16.31      | 16.31      | 16.31      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044089   | 0.044089   | 0.044089   |   0.0 |  0.27
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.13714    | 0.13714    | 0.13714    |   0.0 |  0.83
Other   |            | 0.01584    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8225 ave 8225 max 8225 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940976 ave 940976 max 940976 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940976
Ave neighs/atom = 235.244
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -7759.7354   -7759.7354   -7913.2958   -7913.2958    297.07303    297.07303    122441.04    122441.04   -126.88095   -126.88095 
    5000   -7757.9239   -7757.9239   -7912.1067   -7912.1067    298.27711    298.27711    122382.05    122382.05    124.41813    124.41813 
Loop time of 16.5514 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.220 ns/day, 4.598 hours/ns, 60.418 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    | 16.352     | 16.352     | 16.352     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044301   | 0.044301   | 0.044301   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.13906    | 0.13906    | 0.13906    |   0.0 |  0.84
Other   |            | 0.01601    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8205 ave 8205 max 8205 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940928 ave 940928 max 940928 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940928
Ave neighs/atom = 235.232
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 296.05694922139, Press = 193.275475796799
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -7757.9239   -7757.9239   -7912.1067   -7912.1067    298.27711    298.27711    122382.05    122382.05    124.41813    124.41813 
    6000    -7764.981    -7764.981   -7913.1735   -7913.1735     286.6883     286.6883    122212.96    122212.96    590.56322    590.56322 
Loop time of 16.4026 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.267 ns/day, 4.556 hours/ns, 60.966 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    | 16.202     | 16.202     | 16.202     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.044086   | 0.044086   | 0.044086   |   0.0 |  0.27
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.14048    | 0.14048    | 0.14048    |   0.0 |  0.86
Other   |            | 0.01573    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8225 ave 8225 max 8225 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941672 ave 941672 max 941672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941672
Ave neighs/atom = 235.418
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.148658286949, Press = 10.2422427080456
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000    -7764.981    -7764.981   -7913.1735   -7913.1735     286.6883     286.6883    122212.96    122212.96    590.56322    590.56322 
    7000   -7763.2098   -7763.2098   -7913.0763   -7913.0763    289.92673    289.92673     122383.3     122383.3    23.123791    23.123791 
Loop time of 16.3011 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.300 ns/day, 4.528 hours/ns, 61.345 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    | 16.101     | 16.101     | 16.101     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043819   | 0.043819   | 0.043819   |   0.0 |  0.27
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.14027    | 0.14027    | 0.14027    |   0.0 |  0.86
Other   |            | 0.01575    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8204 ave 8204 max 8204 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  943724 ave 943724 max 943724 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943724
Ave neighs/atom = 235.931
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.510424522719, Press = 0.665297744803106
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -7763.2098   -7763.2098   -7913.0763   -7913.0763    289.92673    289.92673     122383.3     122383.3    23.123791    23.123791 
    8000   -7760.7703   -7760.7703   -7914.2415   -7914.2415    296.90038    296.90038    122325.06    122325.06    224.51616    224.51616 
Loop time of 16.4369 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.256 ns/day, 4.566 hours/ns, 60.839 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    | 16.237     | 16.237     | 16.237     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043726   | 0.043726   | 0.043726   |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.14031    | 0.14031    | 0.14031    |   0.0 |  0.85
Other   |            | 0.01576    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8213 ave 8213 max 8213 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941774 ave 941774 max 941774 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941774
Ave neighs/atom = 235.444
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.271253405514, Press = -3.45798611928608
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -7760.7703   -7760.7703   -7914.2415   -7914.2415    296.90038    296.90038    122325.06    122325.06    224.51616    224.51616 
    9000   -7765.8618   -7765.8618   -7914.7207   -7914.7207    287.97773    287.97773    122565.61    122565.61   -653.81984   -653.81984 
Loop time of 15.3615 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.624 ns/day, 4.267 hours/ns, 65.098 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    | 15.172     | 15.172     | 15.172     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041469   | 0.041469   | 0.041469   |   0.0 |  0.27
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.13355    | 0.13355    | 0.13355    |   0.0 |  0.87
Other   |            | 0.01446    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8213 ave 8213 max 8213 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942306 ave 942306 max 942306 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942306
Ave neighs/atom = 235.577
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.090487661149, Press = -2.78879965096393
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -7765.8618   -7765.8618   -7914.7207   -7914.7207    287.97773    287.97773    122565.61    122565.61   -653.81984   -653.81984 
   10000   -7756.1346   -7756.1346   -7907.1309   -7907.1309    292.11262    292.11262    122576.11    122576.11     -416.901     -416.901 
Loop time of 16.073 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.375 ns/day, 4.465 hours/ns, 62.216 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    | 15.877     | 15.877     | 15.877     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042729   | 0.042729   | 0.042729   |   0.0 |  0.27
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.1377     | 0.1377     | 0.1377     |   0.0 |  0.86
Other   |            | 0.01525    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8207 ave 8207 max 8207 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940160 ave 940160 max 940160 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940160
Ave neighs/atom = 235.04
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.136079396092, Press = 1.76287387839693
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -7756.1346   -7756.1346   -7907.1309   -7907.1309    292.11262    292.11262    122576.11    122576.11     -416.901     -416.901 
   11000    -7760.902    -7760.902   -7911.5024   -7911.5024    291.34677    291.34677    122468.31    122468.31   -184.38002   -184.38002 
Loop time of 15.3383 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.633 ns/day, 4.261 hours/ns, 65.196 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    | 15.149     | 15.149     | 15.149     |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04107    | 0.04107    | 0.04107    |   0.0 |  0.27
Output  | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 |   0.0 |  0.00
Modify  | 0.1335     | 0.1335     | 0.1335     |   0.0 |  0.87
Other   |            | 0.0142     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8205 ave 8205 max 8205 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940168 ave 940168 max 940168 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940168
Ave neighs/atom = 235.042
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.162157698232, Press = 2.04561613162214
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000    -7760.902    -7760.902   -7911.5024   -7911.5024    291.34677    291.34677    122468.31    122468.31   -184.38002   -184.38002 
   12000    -7758.955    -7758.955   -7909.7477   -7909.7477    291.71856    291.71856    122431.96    122431.96 -0.057350501 -0.057350501 
Loop time of 15.0417 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.744 ns/day, 4.178 hours/ns, 66.482 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    | 14.855     | 14.855     | 14.855     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040574   | 0.040574   | 0.040574   |   0.0 |  0.27
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.13189    | 0.13189    | 0.13189    |   0.0 |  0.88
Other   |            | 0.01417    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8206 ave 8206 max 8206 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941024 ave 941024 max 941024 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941024
Ave neighs/atom = 235.256
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.058431488217, Press = 1.85206774450145
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -7758.955    -7758.955   -7909.7477   -7909.7477    291.71856    291.71856    122431.96    122431.96 -0.057350501 -0.057350501 
   13000   -7757.4168   -7757.4168   -7913.5228   -7913.5228    301.99756    301.99756    122369.92    122369.92    140.67289    140.67289 
Loop time of 15.2663 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.660 ns/day, 4.241 hours/ns, 65.504 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    | 15.077     | 15.077     | 15.077     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041335   | 0.041335   | 0.041335   |   0.0 |  0.27
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.13371    | 0.13371    | 0.13371    |   0.0 |  0.88
Other   |            | 0.01433    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8206 ave 8206 max 8206 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941380 ave 941380 max 941380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941380
Ave neighs/atom = 235.345
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.268667104183, Press = 0.507547350170301
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -7757.4168   -7757.4168   -7913.5228   -7913.5228    301.99756    301.99756    122369.92    122369.92    140.67289    140.67289 
   14000   -7762.0131   -7762.0131   -7914.7702   -7914.7702      295.519      295.519    122369.21    122369.21    52.398786    52.398786 
Loop time of 14.9933 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.763 ns/day, 4.165 hours/ns, 66.697 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    | 14.807     | 14.807     | 14.807     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040472   | 0.040472   | 0.040472   |   0.0 |  0.27
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.13193    | 0.13193    | 0.13193    |   0.0 |  0.88
Other   |            | 0.01391    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8217 ave 8217 max 8217 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942042 ave 942042 max 942042 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942042
Ave neighs/atom = 235.511
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.395578366002, Press = -0.131839161781355
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -7762.0131   -7762.0131   -7914.7702   -7914.7702      295.519      295.519    122369.21    122369.21    52.398786    52.398786 
   15000   -7758.8874   -7758.8874    -7912.301    -7912.301    296.78904    296.78904    122586.03    122586.03    -586.6781    -586.6781 
Loop time of 14.5175 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.951 ns/day, 4.033 hours/ns, 68.882 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    | 14.336     | 14.336     | 14.336     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039518   | 0.039518   | 0.039518   |   0.0 |  0.27
Output  | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 |   0.0 |  0.00
Modify  | 0.12879    | 0.12879    | 0.12879    |   0.0 |  0.89
Other   |            | 0.01348    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8218 ave 8218 max 8218 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941688 ave 941688 max 941688 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941688
Ave neighs/atom = 235.422
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.371440262675, Press = -0.717737615578169
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -7758.8874   -7758.8874    -7912.301    -7912.301    296.78904    296.78904    122586.03    122586.03    -586.6781    -586.6781 
   16000   -7766.4657   -7766.4657   -7915.2801   -7915.2801    287.89159    287.89159    122491.23    122491.23   -406.58283   -406.58283 
Loop time of 14.3937 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.003 ns/day, 3.998 hours/ns, 69.475 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    | 14.211     | 14.211     | 14.211     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.040529   | 0.040529   | 0.040529   |   0.0 |  0.28
Output  | 2.718e-05  | 2.718e-05  | 2.718e-05  |   0.0 |  0.00
Modify  | 0.12837    | 0.12837    | 0.12837    |   0.0 |  0.89
Other   |            | 0.0133     |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8205 ave 8205 max 8205 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940094 ave 940094 max 940094 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940094
Ave neighs/atom = 235.024
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.304498340905, Press = 1.1528674932047
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -7766.4657   -7766.4657   -7915.2801   -7915.2801    287.89159    287.89159    122491.23    122491.23   -406.58283   -406.58283 
   17000   -7761.3951   -7761.3951   -7909.9543   -7909.9543    287.39788    287.39788    122418.88    122418.88    14.100163    14.100163 
Loop time of 14.2915 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.046 ns/day, 3.970 hours/ns, 69.972 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    | 14.112     | 14.112     | 14.112     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03878    | 0.03878    | 0.03878    |   0.0 |  0.27
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.1277     | 0.1277     | 0.1277     |   0.0 |  0.89
Other   |            | 0.01306    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8201 ave 8201 max 8201 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  940810 ave 940810 max 940810 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 940810
Ave neighs/atom = 235.202
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.187058611779, Press = 1.79961354058164
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -7761.3951   -7761.3951   -7909.9543   -7909.9543    287.39788    287.39788    122418.88    122418.88    14.100163    14.100163 
   18000   -7757.7862   -7757.7862   -7911.1297   -7911.1297    296.65333    296.65333     122451.9     122451.9   -90.589357   -90.589357 
Loop time of 14.5372 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.943 ns/day, 4.038 hours/ns, 68.789 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    | 14.354     | 14.354     | 14.354     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039674   | 0.039674   | 0.039674   |   0.0 |  0.27
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.12954    | 0.12954    | 0.12954    |   0.0 |  0.89
Other   |            | 0.01348    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8214 ave 8214 max 8214 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941502 ave 941502 max 941502 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941502
Ave neighs/atom = 235.375
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.235038636799, Press = 1.42176062355739
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -7757.7862   -7757.7862   -7911.1297   -7911.1297    296.65333    296.65333     122451.9     122451.9   -90.589357   -90.589357 
   19000   -7763.6035   -7763.6035   -7913.8602   -7913.8602    290.68178    290.68178    122304.11    122304.11     291.4282     291.4282 
Loop time of 14.3852 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.006 ns/day, 3.996 hours/ns, 69.516 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    | 14.202     | 14.202     | 14.202     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039691   | 0.039691   | 0.039691   |   0.0 |  0.28
Output  | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 |   0.0 |  0.00
Modify  | 0.12995    | 0.12995    | 0.12995    |   0.0 |  0.90
Other   |            | 0.01363    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8219 ave 8219 max 8219 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941248 ave 941248 max 941248 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941248
Ave neighs/atom = 235.312
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.308029582659, Press = 2.45323954392185
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -7763.6035   -7763.6035   -7913.8602   -7913.8602    290.68178    290.68178    122304.11    122304.11     291.4282     291.4282 
   20000   -7764.7547   -7764.7547   -7915.0678   -7915.0678    290.79095    290.79095    122219.74    122219.74    540.93748    540.93748 
Loop time of 14.4175 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.993 ns/day, 4.005 hours/ns, 69.360 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    | 14.235     | 14.235     | 14.235     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039898   | 0.039898   | 0.039898   |   0.0 |  0.28
Output  | 2.408e-05  | 2.408e-05  | 2.408e-05  |   0.0 |  0.00
Modify  | 0.12925    | 0.12925    | 0.12925    |   0.0 |  0.90
Other   |            | 0.01374    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8220 ave 8220 max 8220 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942562 ave 942562 max 942562 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942562
Ave neighs/atom = 235.641
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.226272314172, Press = 0.765729258251856
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -7764.7547   -7764.7547   -7915.0678   -7915.0678    290.79095    290.79095    122219.74    122219.74    540.93748    540.93748 
   21000   -7765.0252   -7765.0252   -7915.9265   -7915.9265    291.92879    291.92879    122247.29    122247.29    421.78998    421.78998 
Loop time of 14.4917 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.962 ns/day, 4.025 hours/ns, 69.005 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    | 14.309     | 14.309     | 14.309     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039802   | 0.039802   | 0.039802   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12972    | 0.12972    | 0.12972    |   0.0 |  0.90
Other   |            | 0.01357    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8208 ave 8208 max 8208 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  943270 ave 943270 max 943270 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943270
Ave neighs/atom = 235.817
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.188659314456, Press = 0.239390864794685
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -7765.0252   -7765.0252   -7915.9265   -7915.9265    291.92879    291.92879    122247.29    122247.29    421.78998    421.78998 
   22000   -7758.5247   -7758.5247   -7909.7073   -7909.7073    292.47302    292.47302    122395.28    122395.28    126.72362    126.72362 
Loop time of 14.4093 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.996 ns/day, 4.003 hours/ns, 69.399 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    | 14.228     | 14.228     | 14.228     |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039212   | 0.039212   | 0.039212   |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12895    | 0.12895    | 0.12895    |   0.0 |  0.89
Other   |            | 0.01344    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8212 ave 8212 max 8212 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942850 ave 942850 max 942850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942850
Ave neighs/atom = 235.713
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.206610419936, Press = 0.777633769112232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -7758.5247   -7758.5247   -7909.7073   -7909.7073    292.47302    292.47302    122395.28    122395.28    126.72362    126.72362 
   23000   -7759.4089   -7759.4089   -7912.8173   -7912.8173    296.77907    296.77907    122268.63    122268.63    468.87748    468.87748 
Loop time of 14.1688 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.098 ns/day, 3.936 hours/ns, 70.578 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    | 13.99      | 13.99      | 13.99      |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038537   | 0.038537   | 0.038537   |   0.0 |  0.27
Output  | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 |   0.0 |  0.00
Modify  | 0.12761    | 0.12761    | 0.12761    |   0.0 |  0.90
Other   |            | 0.01309    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8204 ave 8204 max 8204 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941626 ave 941626 max 941626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941626
Ave neighs/atom = 235.406
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.223673684354, Press = 0.480591564005578
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -7759.4089   -7759.4089   -7912.8173   -7912.8173    296.77907    296.77907    122268.63    122268.63    468.87748    468.87748 
   24000   -7757.9604   -7757.9604   -7911.3566   -7911.3566    296.75535    296.75535    122149.94    122149.94    924.09959    924.09959 
Loop time of 14.8539 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.817 ns/day, 4.126 hours/ns, 67.322 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    | 14.669     | 14.669     | 14.669     |   0.0 | 98.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039952   | 0.039952   | 0.039952   |   0.0 |  0.27
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.13116    | 0.13116    | 0.13116    |   0.0 |  0.88
Other   |            | 0.01378    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8212 ave 8212 max 8212 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  942734 ave 942734 max 942734 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 942734
Ave neighs/atom = 235.684
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.343398647342, Press = -0.614983386431432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -7757.9604   -7757.9604   -7911.3566   -7911.3566    296.75535    296.75535    122149.94    122149.94    924.09959    924.09959 
   25000   -7764.8247   -7764.8247   -7911.7879   -7911.7879    284.31026    284.31026    122376.43    122376.43    72.977751    72.977751 
Loop time of 14.1791 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.093 ns/day, 3.939 hours/ns, 70.526 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    | 14         | 14         | 14         |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.03868    | 0.03868    | 0.03868    |   0.0 |  0.27
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.12746    | 0.12746    | 0.12746    |   0.0 |  0.90
Other   |            | 0.01309    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8206 ave 8206 max 8206 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  943972 ave 943972 max 943972 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 943972
Ave neighs/atom = 235.993
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.290895230494, Press = -0.726279661803402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -7764.8247   -7764.8247   -7911.7879   -7911.7879    284.31026    284.31026    122376.43    122376.43    72.977751    72.977751 
   26000   -7762.0244   -7762.0244   -7913.4954   -7913.4954    293.03091    293.03091    122458.99    122458.99   -230.60919   -230.60919 
Loop time of 14.3105 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.038 ns/day, 3.975 hours/ns, 69.879 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    | 14.13      | 14.13      | 14.13      |   0.0 | 98.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.038918   | 0.038918   | 0.038918   |   0.0 |  0.27
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.12837    | 0.12837    | 0.12837    |   0.0 |  0.90
Other   |            | 0.01324    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8213 ave 8213 max 8213 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941710 ave 941710 max 941710 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941710
Ave neighs/atom = 235.428
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 293.252485851391, Press = 0.224973169058626
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.387 | 7.387 | 7.387 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -7762.0244   -7762.0244   -7913.4954   -7913.4954    293.03091    293.03091    122458.99    122458.99   -230.60919   -230.60919 
   27000   -7761.7449   -7761.7449   -7910.0829   -7910.0829    286.96978    286.96978     122505.7     122505.7   -290.63534   -290.63534 
Loop time of 14.2367 on 1 procs for 1000 steps with 4000 atoms

Performance: 6.069 ns/day, 3.955 hours/ns, 70.241 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    | 14.056     | 14.056     | 14.056     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039094   | 0.039094   | 0.039094   |   0.0 |  0.27
Output  | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 |   0.0 |  0.00
Modify  | 0.12856    | 0.12856    | 0.12856    |   0.0 |  0.90
Other   |            | 0.01327    |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8223 ave 8223 max 8223 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    0 ave 0 max 0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  941294 ave 941294 max 941294 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 941294
Ave neighs/atom = 235.323
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
122410.782727343

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0