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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 2.860195450484753*${_u_distance}
variable latticeconst_converted equal 2.860195450484753*1
lattice       bcc  ${latticeconst_converted}
lattice       bcc  2.86019545048475
Lattice spacing in x,y,z = 2.8601955 2.8601955 2.8601955
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.601955 28.601955 28.601955)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 2000 atoms
  create_atoms CPU = 0.000 seconds

variable mass_converted equal 55.845*${_u_mass}
variable mass_converted equal 55.845*1

kim_interactions Fe
#=== BEGIN kim_interactions ==================================
pair_style kim Tersoff_LAMMPS_MuellerErhartAlbe_2007_Fe__MO_137964310702_003
pair_coeff * * Fe
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 55.845

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 23398.4524481263    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23398.4524481263/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 23398.4524481263/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 23398.4524481263/(1*1*${_u_distance})
variable      V0_metal equal 23398.4524481263/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 23398.4524481263*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 23398.4524481263 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 313.15*${_u_temperature}
variable temp_converted equal 313.15*1
variable Tdamp_converted equal 0.1*${_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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 313.15 313.15 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  "313.15 - 0.2"
variable      T_up  equal  "313.15 + 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 = 5.35
  ghost atom cutoff = 5.35
  binsize = 2.675, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, ghost, cut 5.35
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -8479.0886   -8479.0886   -8560.0037   -8560.0037       313.15       313.15    23398.452    23398.452    3693.7128    3693.7128 
    1000    -8404.047    -8404.047   -8487.5096   -8487.5096    323.00901    323.00901     23460.09     23460.09    2610.8045    2610.8045 
Loop time of 74.5903 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.158 ns/day, 20.720 hours/ns, 13.407 timesteps/s
90.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.479     | 74.479     | 74.479     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019343   | 0.019343   | 0.019343   |   0.0 |  0.03
Output  | 5.56e-05   | 5.56e-05   | 5.56e-05   |   0.0 |  0.00
Modify  | 0.082034   | 0.082034   | 0.082034   |   0.0 |  0.11
Other   |            | 0.009785   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -8404.047    -8404.047   -8487.5096   -8487.5096    323.00901    323.00901     23460.09     23460.09    2610.8045    2610.8045 
    2000   -8398.8832   -8398.8832   -8480.3243   -8480.3243    315.18534    315.18534    23496.805    23496.805   -1178.7123   -1178.7123 
Loop time of 78.9805 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.094 ns/day, 21.939 hours/ns, 12.661 timesteps/s
85.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.848     | 78.848     | 78.848     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039339   | 0.039339   | 0.039339   |   0.0 |  0.05
Output  | 3.13e-05   | 3.13e-05   | 3.13e-05   |   0.0 |  0.00
Modify  | 0.083454   | 0.083454   | 0.083454   |   0.0 |  0.11
Other   |            | 0.009729   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -8398.8832   -8398.8832   -8480.3243   -8480.3243    315.18534    315.18534    23496.805    23496.805   -1178.7123   -1178.7123 
    3000   -8404.9245   -8404.9245   -8484.7119   -8484.7119    308.78564    308.78564    23476.417    23476.417    797.20357    797.20357 
Loop time of 80.4295 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.074 ns/day, 22.342 hours/ns, 12.433 timesteps/s
86.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.314     | 80.314     | 80.314     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.020503   | 0.020503   | 0.020503   |   0.0 |  0.03
Output  | 3.38e-05   | 3.38e-05   | 3.38e-05   |   0.0 |  0.00
Modify  | 0.084545   | 0.084545   | 0.084545   |   0.0 |  0.11
Other   |            | 0.009984   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -8404.9245   -8404.9245   -8484.7119   -8484.7119    308.78564    308.78564    23476.417    23476.417    797.20357    797.20357 
    4000    -8399.522    -8399.522   -8482.1626   -8482.1626    319.82744    319.82744    23474.843    23474.843    957.64336    957.64336 
Loop time of 77.9295 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.109 ns/day, 21.647 hours/ns, 12.832 timesteps/s
86.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.818     | 77.818     | 77.818     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019492   | 0.019492   | 0.019492   |   0.0 |  0.03
Output  | 3.85e-05   | 3.85e-05   | 3.85e-05   |   0.0 |  0.00
Modify  | 0.082385   | 0.082385   | 0.082385   |   0.0 |  0.11
Other   |            | 0.009803   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -8399.522    -8399.522   -8482.1626   -8482.1626    319.82744    319.82744    23474.843    23474.843    957.64336    957.64336 
    5000   -8402.0973   -8402.0973   -8482.6645   -8482.6645     311.8035     311.8035    23513.997    23513.997   -2246.2759   -2246.2759 
Loop time of 77.6557 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.113 ns/day, 21.571 hours/ns, 12.877 timesteps/s
85.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.525     | 77.525     | 77.525     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039086   | 0.039086   | 0.039086   |   0.0 |  0.05
Output  | 2.97e-05   | 2.97e-05   | 2.97e-05   |   0.0 |  0.00
Modify  | 0.081446   | 0.081446   | 0.081446   |   0.0 |  0.10
Other   |            | 0.009722   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 309.926705625877, Press = 33.9613237707028
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -8402.0973   -8402.0973   -8482.6645   -8482.6645     311.8035     311.8035    23513.997    23513.997   -2246.2759   -2246.2759 
    6000   -8402.2111   -8402.2111   -8481.2746   -8481.2746    305.98417    305.98417    23468.276    23468.276     1757.472     1757.472 
Loop time of 77.3912 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.116 ns/day, 21.498 hours/ns, 12.921 timesteps/s
85.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.278     | 77.278     | 77.278     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01889    | 0.01889    | 0.01889    |   0.0 |  0.02
Output  | 2.92e-05   | 2.92e-05   | 2.92e-05   |   0.0 |  0.00
Modify  | 0.0845     | 0.0845     | 0.0845     |   0.0 |  0.11
Other   |            | 0.009655   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 315.334933309807, Press = -83.5702024310664
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -8402.2111   -8402.2111   -8481.2746   -8481.2746    305.98417    305.98417    23468.276    23468.276     1757.472     1757.472 
    7000   -8400.1859   -8400.1859   -8478.9445   -8478.9445    304.80415    304.80415     23456.08     23456.08    2356.9924    2356.9924 
Loop time of 79.1633 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.091 ns/day, 21.990 hours/ns, 12.632 timesteps/s
84.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.01      | 79.01      | 79.01      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019357   | 0.019357   | 0.019357   |   0.0 |  0.02
Output  | 4.95e-05   | 4.95e-05   | 4.95e-05   |   0.0 |  0.00
Modify  | 0.12479    | 0.12479    | 0.12479    |   0.0 |  0.16
Other   |            | 0.009599   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.977970314407, Press = 33.5905336846168
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -8400.1859   -8400.1859   -8478.9445   -8478.9445    304.80415    304.80415     23456.08     23456.08    2356.9924    2356.9924 
    8000     -8403.65     -8403.65   -8481.6213   -8481.6213    301.75703    301.75703    23488.074    23488.074    -440.9969    -440.9969 
Loop time of 79.2353 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.090 ns/day, 22.010 hours/ns, 12.621 timesteps/s
84.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.081     | 79.081     | 79.081     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039501   | 0.039501   | 0.039501   |   0.0 |  0.05
Output  | 2.93e-05   | 2.93e-05   | 2.93e-05   |   0.0 |  0.00
Modify  | 0.10485    | 0.10485    | 0.10485    |   0.0 |  0.13
Other   |            | 0.009627   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 315.221940627458, Press = 26.8550190149521
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000     -8403.65     -8403.65   -8481.6213   -8481.6213    301.75703    301.75703    23488.074    23488.074    -440.9969    -440.9969 
    9000   -8402.2624   -8402.2624    -8481.999    -8481.999    308.58865    308.58865    23500.078    23500.078   -891.35254   -891.35254 
Loop time of 81.2071 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.064 ns/day, 22.558 hours/ns, 12.314 timesteps/s
81.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 81.089     | 81.089     | 81.089     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018921   | 0.018921   | 0.018921   |   0.0 |  0.02
Output  | 2.75e-05   | 2.75e-05   | 2.75e-05   |   0.0 |  0.00
Modify  | 0.089956   | 0.089956   | 0.089956   |   0.0 |  0.11
Other   |            | 0.009568   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 314.639607187766, Press = 7.74570754113734
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -8402.2624   -8402.2624    -8481.999    -8481.999    308.58865    308.58865    23500.078    23500.078   -891.35254   -891.35254 
   10000   -8404.1398   -8404.1398   -8484.6484   -8484.6484    311.57692    311.57692    23478.011    23478.011    809.06754    809.06754 
Loop time of 78.4964 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.101 ns/day, 21.805 hours/ns, 12.739 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 78.384     | 78.384     | 78.384     |   0.0 | 99.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01888    | 0.01888    | 0.01888    |   0.0 |  0.02
Output  | 2.88e-05   | 2.88e-05   | 2.88e-05   |   0.0 |  0.00
Modify  | 0.083911   | 0.083911   | 0.083911   |   0.0 |  0.11
Other   |            | 0.009501   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.602084934392, Press = 5.29214146069008
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -8404.1398   -8404.1398   -8484.6484   -8484.6484    311.57692    311.57692    23478.011    23478.011    809.06754    809.06754 
   11000   -8400.4968   -8400.4968   -8483.1238   -8483.1238    319.77495    319.77495    23492.322    23492.322   -112.44354   -112.44354 
Loop time of 77.9757 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.108 ns/day, 21.660 hours/ns, 12.825 timesteps/s
85.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.862     | 77.862     | 77.862     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019042   | 0.019042   | 0.019042   |   0.0 |  0.02
Output  | 2.05e-05   | 2.05e-05   | 2.05e-05   |   0.0 |  0.00
Modify  | 0.084562   | 0.084562   | 0.084562   |   0.0 |  0.11
Other   |            | 0.009817   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      115998.0 ave      115998 max      115998 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 115998
Ave neighs/atom = 57.999000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.487627953053, Press = 15.350208255176
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -8400.4968   -8400.4968   -8483.1238   -8483.1238    319.77495    319.77495    23492.322    23492.322   -112.44354   -112.44354 
   12000    -8401.094    -8401.094   -8481.5263   -8481.5263    311.28116    311.28116    23508.386    23508.386   -1568.3386   -1568.3386 
Loop time of 79.3256 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.089 ns/day, 22.035 hours/ns, 12.606 timesteps/s
84.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.138     | 79.138     | 79.138     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.01913    | 0.01913    | 0.01913    |   0.0 |  0.02
Output  | 2.65e-05   | 2.65e-05   | 2.65e-05   |   0.0 |  0.00
Modify  | 0.15841    | 0.15841    | 0.15841    |   0.0 |  0.20
Other   |            | 0.009749   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.171749021399, Press = 1.74535982290041
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -8401.094    -8401.094   -8481.5263   -8481.5263    311.28116    311.28116    23508.386    23508.386   -1568.3386   -1568.3386 
   13000   -8403.4525   -8403.4525   -8482.5505   -8482.5505    306.11726    306.11726    23479.083    23479.083     489.8442     489.8442 
Loop time of 80.0778 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.079 ns/day, 22.244 hours/ns, 12.488 timesteps/s
83.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.944     | 79.944     | 79.944     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019012   | 0.019012   | 0.019012   |   0.0 |  0.02
Output  | 2.63e-05   | 2.63e-05   | 2.63e-05   |   0.0 |  0.00
Modify  | 0.10496    | 0.10496    | 0.10496    |   0.0 |  0.13
Other   |            | 0.009603   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.979522619457, Press = -1.63989465468059
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -8403.4525   -8403.4525   -8482.5505   -8482.5505    306.11726    306.11726    23479.083    23479.083     489.8442     489.8442 
   14000   -8400.0125   -8400.0125   -8482.8144   -8482.8144    320.45214    320.45214    23470.118    23470.118    1468.3379    1468.3379 
Loop time of 79.7524 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.083 ns/day, 22.153 hours/ns, 12.539 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.607     | 79.607     | 79.607     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.019333   | 0.019333   | 0.019333   |   0.0 |  0.02
Output  | 2.96e-05   | 2.96e-05   | 2.96e-05   |   0.0 |  0.00
Modify  | 0.10701    | 0.10701    | 0.10701    |   0.0 |  0.13
Other   |            | 0.0186     |            |       |  0.02

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.773336091063, Press = 11.4052705763705
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -8400.0125   -8400.0125   -8482.8144   -8482.8144    320.45214    320.45214    23470.118    23470.118    1468.3379    1468.3379 
   15000   -8400.4559   -8400.4559   -8481.4987   -8481.4987    313.64409    313.64409    23523.954    23523.954   -2955.2668   -2955.2668 
Loop time of 79.1838 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.091 ns/day, 21.996 hours/ns, 12.629 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.067     | 79.067     | 79.067     |   0.0 | 99.85
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018995   | 0.018995   | 0.018995   |   0.0 |  0.02
Output  | 2.91e-05   | 2.91e-05   | 2.91e-05   |   0.0 |  0.00
Modify  | 0.088289   | 0.088289   | 0.088289   |   0.0 |  0.11
Other   |            | 0.009619   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 312.741767863394, Press = 8.01366625144653
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -8400.4559   -8400.4559   -8481.4987   -8481.4987    313.64409    313.64409    23523.954    23523.954   -2955.2668   -2955.2668 
   16000   -8402.6253   -8402.6253    -8483.085    -8483.085    311.38735    311.38735    23505.004    23505.004   -1680.2034   -1680.2034 
Loop time of 77.3863 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.116 ns/day, 21.496 hours/ns, 12.922 timesteps/s
85.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.254     | 77.254     | 77.254     |   0.0 | 99.83
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018919   | 0.018919   | 0.018919   |   0.0 |  0.02
Output  | 3.24e-05   | 3.24e-05   | 3.24e-05   |   0.0 |  0.00
Modify  | 0.10373    | 0.10373    | 0.10373    |   0.0 |  0.13
Other   |            | 0.009747   |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 313.023952321934, Press = 0.44835613674264
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 4.082 | 4.082 | 4.082 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -8402.6253   -8402.6253    -8483.085    -8483.085    311.38735    311.38735    23505.004    23505.004   -1680.2034   -1680.2034 
   17000   -8398.4271   -8398.4271   -8481.1116   -8481.1116    319.99755    319.99755    23487.954    23487.954    -133.3669    -133.3669 
Loop time of 76.7059 on 1 procs for 1000 steps with 2000 atoms

Performance: 1.126 ns/day, 21.307 hours/ns, 13.037 timesteps/s
86.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 76.549     | 76.549     | 76.549     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.018969   | 0.018969   | 0.018969   |   0.0 |  0.02
Output  | 2.8e-05    | 2.8e-05    | 2.8e-05    |   0.0 |  0.00
Modify  | 0.12847    | 0.12847    | 0.12847    |   0.0 |  0.17
Other   |            | 0.00957    |            |       |  0.01

Nlocal:        2000.00 ave        2000 max        2000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        2941.00 ave        2941 max        2941 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:      116000.0 ave      116000 max      116000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 116000
Ave neighs/atom = 58.000000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
23488.4906200424

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0