# 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 4.149889349937439*${_u_distance}
variable latticeconst_converted equal 4.149889349937439*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.14988934993744
Lattice spacing in x,y,z = 4.1498893 4.1498893 4.1498893
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 (41.498893 41.498893 41.498893)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.001 seconds

variable mass_converted equal 196.96655*${_u_mass}
variable mass_converted equal 196.96655*1

kim_interactions Au
#=== BEGIN kim_interactions ==================================
variable kim_periodic equal 1
pair_style adp
pair_coeff * * /tmp/kim-shared-library-parameter-file-directory-XXXXXXpNRTQH/Si_Au_Al.adp.txt Au
#=== END kim_interactions ====================================


mass          1 ${mass_converted}
mass          1 196.96655

# initial volume
variable      v equal vol        # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 71467.6581403221    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*1*${_u_distance})
variable      V0_metal equal 71467.6581403221/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 71467.6581403221*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 71467.6581403221 Angstroms^3

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

variable temp_converted equal 253.15*${_u_temperature}
variable temp_converted equal 253.15*1
variable Tdamp_converted equal 0.1*${_u_time}
variable Tdamp_converted equal 0.1*1
variable press_converted equal 0.0*${_u_pressure}
variable press_converted equal 0.0*1
variable Pdamp_converted equal 1*${_u_time}
variable Pdamp_converted equal 1*1

# create initial velocities consistent with the chosen temperature
velocity      all create ${temp_converted} 17 mom yes rot yes
velocity      all create 253.15 17 mom yes rot yes

# set NPT ensemble for all atoms
fix           ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 253.15 253.15 0.1               iso 0 0 1

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

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

# set error bounds for temperature and pressure in original metal units (K and bar)
variable      T_low equal  "253.15 - 0.2"
variable      T_up  equal  "253.15 + 0.2"
variable      P_low equal  "0.0 - 0.2"
variable      P_up  equal  "0.0 + 0.2"

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

# Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check
# whether the temperature and pressure have converged. If yes, break.
label top
variable a loop 2000
run 1000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 8.1961461
  ghost atom cutoff = 8.1961461
  binsize = 4.0980731, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair adp, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.859 | 6.859 | 6.859 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -15314.044   -15314.044     -15444.9     -15444.9       253.15       253.15    71467.658    71467.658    1955.7297    1955.7297 
    1000   -15182.196   -15182.196   -15318.794   -15318.794    264.25791    264.25791    72575.942    72575.942   -1435.4045   -1435.4045 
Loop time of 19.5277 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.424 ns/day, 5.424 hours/ns, 51.209 timesteps/s
81.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.229     | 19.229     | 19.229     |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.047788   | 0.047788   | 0.047788   |   0.0 |  0.24
Output  | 5.84e-05   | 5.84e-05   | 5.84e-05   |   0.0 |  0.00
Modify  | 0.18985    | 0.18985    | 0.18985    |   0.0 |  0.97
Other   |            | 0.06082    |            |       |  0.31

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5841.00 ave        5841 max        5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        268000.0 ave      268000 max      268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 268000
Ave neighs/atom = 67.000000
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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -15182.196   -15182.196   -15318.794   -15318.794    264.25791    264.25791    72575.942    72575.942   -1435.4045   -1435.4045 
    2000   -15198.115   -15198.115    -15323.82    -15323.82    243.18519    243.18519    72463.289    72463.289    148.56404    148.56404 
Loop time of 21.0338 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.108 ns/day, 5.843 hours/ns, 47.543 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.737     | 20.737     | 20.737     |   0.0 | 98.59
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054595   | 0.054595   | 0.054595   |   0.0 |  0.26
Output  | 5.08e-05   | 5.08e-05   | 5.08e-05   |   0.0 |  0.00
Modify  | 0.22138    | 0.22138    | 0.22138    |   0.0 |  1.05
Other   |            | 0.02079    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5991.00 ave        5991 max        5991 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269560.0 ave      269560 max      269560 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269560
Ave neighs/atom = 67.390000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -15198.115   -15198.115    -15323.82    -15323.82    243.18519    243.18519    72463.289    72463.289    148.56404    148.56404 
    3000   -15189.422   -15189.422   -15319.949   -15319.949    252.51188    252.51188    72528.591    72528.591    -580.1614    -580.1614 
Loop time of 22.0465 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.919 ns/day, 6.124 hours/ns, 45.359 timesteps/s
80.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.757     | 21.757     | 21.757     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062138   | 0.062138   | 0.062138   |   0.0 |  0.28
Output  | 4.18e-05   | 4.18e-05   | 4.18e-05   |   0.0 |  0.00
Modify  | 0.20572    | 0.20572    | 0.20572    |   0.0 |  0.93
Other   |            | 0.02202    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6010.00 ave        6010 max        6010 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269645.0 ave      269645 max      269645 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269645
Ave neighs/atom = 67.411250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -15189.422   -15189.422   -15319.949   -15319.949    252.51188    252.51188    72528.591    72528.591    -580.1614    -580.1614 
    4000    -15188.82    -15188.82    -15321.36    -15321.36    256.40805    256.40805    72512.676    72512.676   -475.36331   -475.36331 
Loop time of 20.2105 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.275 ns/day, 5.614 hours/ns, 49.479 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.972     | 19.972     | 19.972     |   0.0 | 98.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042125   | 0.042125   | 0.042125   |   0.0 |  0.21
Output  | 4.72e-05   | 4.72e-05   | 4.72e-05   |   0.0 |  0.00
Modify  | 0.17488    | 0.17488    | 0.17488    |   0.0 |  0.87
Other   |            | 0.02126    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6018.00 ave        6018 max        6018 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269600.0 ave      269600 max      269600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269600
Ave neighs/atom = 67.400000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${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) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -15188.82    -15188.82    -15321.36    -15321.36    256.40805    256.40805    72512.676    72512.676   -475.36331   -475.36331 
    5000    -15191.74    -15191.74    -15324.79    -15324.79    257.39471    257.39471    72503.554    72503.554    -738.8359    -738.8359 
Loop time of 19.6483 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.397 ns/day, 5.458 hours/ns, 50.895 timesteps/s
88.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.355     | 19.355     | 19.355     |   0.0 | 98.51
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04537    | 0.04537    | 0.04537    |   0.0 |  0.23
Output  | 6.38e-05   | 6.38e-05   | 6.38e-05   |   0.0 |  0.00
Modify  | 0.22605    | 0.22605    | 0.22605    |   0.0 |  1.15
Other   |            | 0.02168    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5974.00 ave        5974 max        5974 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269509.0 ave      269509 max      269509 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269509
Ave neighs/atom = 67.377250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 255.170575982292, Press = -6.20200134378013
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -15191.74    -15191.74    -15324.79    -15324.79    257.39471    257.39471    72503.554    72503.554    -738.8359    -738.8359 
    6000   -15192.123   -15192.123   -15325.572   -15325.572    258.16478    258.16478    72452.277    72452.277    280.96259    280.96259 
Loop time of 22.3114 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.872 ns/day, 6.198 hours/ns, 44.820 timesteps/s
79.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.02      | 22.02      | 22.02      |   0.0 | 98.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069071   | 0.069071   | 0.069071   |   0.0 |  0.31
Output  | 3.78e-05   | 3.78e-05   | 3.78e-05   |   0.0 |  0.00
Modify  | 0.20132    | 0.20132    | 0.20132    |   0.0 |  0.90
Other   |            | 0.02137    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5945.00 ave        5945 max        5945 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269514.0 ave      269514 max      269514 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269514
Ave neighs/atom = 67.378500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.029332642794, Press = 4.11149128657735
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -15192.123   -15192.123   -15325.572   -15325.572    258.16478    258.16478    72452.277    72452.277    280.96259    280.96259 
    7000   -15188.799   -15188.799   -15318.503   -15318.503    250.92175    250.92175    72498.893    72498.893    192.90258    192.90258 
Loop time of 19.842 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.354 ns/day, 5.512 hours/ns, 50.398 timesteps/s
88.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.6       | 19.6       | 19.6       |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042489   | 0.042489   | 0.042489   |   0.0 |  0.21
Output  | 3.58e-05   | 3.58e-05   | 3.58e-05   |   0.0 |  0.00
Modify  | 0.17883    | 0.17883    | 0.17883    |   0.0 |  0.90
Other   |            | 0.02103    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6028.00 ave        6028 max        6028 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269521.0 ave      269521 max      269521 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269521
Ave neighs/atom = 67.380250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.104095489409, Press = 10.7330388696089
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -15188.799   -15188.799   -15318.503   -15318.503    250.92175    250.92175    72498.893    72498.893    192.90258    192.90258 
    8000   -15193.755   -15193.755   -15324.258   -15324.258    252.46705    252.46705    72444.388    72444.388    587.55222    587.55222 
Loop time of 19.8061 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.362 ns/day, 5.502 hours/ns, 50.489 timesteps/s
87.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.568     | 19.568     | 19.568     |   0.0 | 98.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04168    | 0.04168    | 0.04168    |   0.0 |  0.21
Output  | 3.56e-05   | 3.56e-05   | 3.56e-05   |   0.0 |  0.00
Modify  | 0.17602    | 0.17602    | 0.17602    |   0.0 |  0.89
Other   |            | 0.02085    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5999.00 ave        5999 max        5999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269481.0 ave      269481 max      269481 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269481
Ave neighs/atom = 67.370250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.846837201488, Press = 13.4448853692477
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -15193.755   -15193.755   -15324.258   -15324.258    252.46705    252.46705    72444.388    72444.388    587.55222    587.55222 
    9000   -15195.036   -15195.036   -15322.659   -15322.659    246.89619    246.89619    72418.839    72418.839    1350.0594    1350.0594 
Loop time of 20.3848 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.238 ns/day, 5.662 hours/ns, 49.056 timesteps/s
85.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.102     | 20.102     | 20.102     |   0.0 | 98.61
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042128   | 0.042128   | 0.042128   |   0.0 |  0.21
Output  | 3.87e-05   | 3.87e-05   | 3.87e-05   |   0.0 |  0.00
Modify  | 0.22021    | 0.22021    | 0.22021    |   0.0 |  1.08
Other   |            | 0.0209     |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5985.00 ave        5985 max        5985 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269673.0 ave      269673 max      269673 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269673
Ave neighs/atom = 67.418250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.79132027699, Press = 10.4302980164072
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -15195.036   -15195.036   -15322.659   -15322.659    246.89619    246.89619    72418.839    72418.839    1350.0594    1350.0594 
   10000   -15188.157   -15188.157   -15321.848   -15321.848    258.63381    258.63381    72494.212    72494.212   -54.355152   -54.355152 
Loop time of 19.9654 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.327 ns/day, 5.546 hours/ns, 50.087 timesteps/s
87.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 19.721     | 19.721     | 19.721     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042577   | 0.042577   | 0.042577   |   0.0 |  0.21
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.18044    | 0.18044    | 0.18044    |   0.0 |  0.90
Other   |            | 0.02125    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6023.00 ave        6023 max        6023 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269669.0 ave      269669 max      269669 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269669
Ave neighs/atom = 67.417250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.90677624816, Press = 8.63633304433485
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -15188.157   -15188.157   -15321.848   -15321.848    258.63381    258.63381    72494.212    72494.212   -54.355152   -54.355152 
   11000   -15192.702   -15192.702   -15324.404   -15324.404    254.78632    254.78632    72453.239    72453.239    390.37021    390.37021 
Loop time of 21.933 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.939 ns/day, 6.093 hours/ns, 45.593 timesteps/s
80.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.644     | 21.644     | 21.644     |   0.0 | 98.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043269   | 0.043269   | 0.043269   |   0.0 |  0.20
Output  | 3.71e-05   | 3.71e-05   | 3.71e-05   |   0.0 |  0.00
Modify  | 0.22377    | 0.22377    | 0.22377    |   0.0 |  1.02
Other   |            | 0.02193    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6009.00 ave        6009 max        6009 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269518.0 ave      269518 max      269518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269518
Ave neighs/atom = 67.379500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.949958431239, Press = 4.73417704558752
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -15192.702   -15192.702   -15324.404   -15324.404    254.78632    254.78632    72453.239    72453.239    390.37021    390.37021 
   12000   -15189.462   -15189.462   -15320.071   -15320.071    252.67332    252.67332    72469.795    72469.795    591.52137    591.52137 
Loop time of 21.2626 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.063 ns/day, 5.906 hours/ns, 47.031 timesteps/s
81.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 21.004     | 21.004     | 21.004     |   0.0 | 98.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.053743   | 0.053743   | 0.053743   |   0.0 |  0.25
Output  | 3.68e-05   | 3.68e-05   | 3.68e-05   |   0.0 |  0.00
Modify  | 0.1821     | 0.1821     | 0.1821     |   0.0 |  0.86
Other   |            | 0.02271    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6014.00 ave        6014 max        6014 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269520.0 ave      269520 max      269520 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269520
Ave neighs/atom = 67.380000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.863829924942, Press = 7.10727700504817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -15189.462   -15189.462   -15320.071   -15320.071    252.67332    252.67332    72469.795    72469.795    591.52137    591.52137 
   13000   -15191.682   -15191.682   -15322.753   -15322.753    253.56601    253.56601    72484.507    72484.507   -57.417303   -57.417303 
Loop time of 19.9754 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.325 ns/day, 5.549 hours/ns, 50.062 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    | 19.702     | 19.702     | 19.702     |   0.0 | 98.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043189   | 0.043189   | 0.043189   |   0.0 |  0.22
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.2093     | 0.2093     | 0.2093     |   0.0 |  1.05
Other   |            | 0.02089    |            |       |  0.10

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6040.00 ave        6040 max        6040 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269594.0 ave      269594 max      269594 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269594
Ave neighs/atom = 67.398500
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.988100425686, Press = 3.62289990807706
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -15191.682   -15191.682   -15322.753   -15322.753    253.56601    253.56601    72484.507    72484.507   -57.417303   -57.417303 
   14000   -15191.591   -15191.591     -15321.3     -15321.3    250.93037    250.93037     72504.36     72504.36   -313.34859   -313.34859 
Loop time of 20.9273 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.129 ns/day, 5.813 hours/ns, 47.785 timesteps/s
83.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.638     | 20.638     | 20.638     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043185   | 0.043185   | 0.043185   |   0.0 |  0.21
Output  | 3.62e-05   | 3.62e-05   | 3.62e-05   |   0.0 |  0.00
Modify  | 0.2045     | 0.2045     | 0.2045     |   0.0 |  0.98
Other   |            | 0.04109    |            |       |  0.20

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5999.00 ave        5999 max        5999 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269563.0 ave      269563 max      269563 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269563
Ave neighs/atom = 67.390750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.999359556681, Press = 5.46042137359406
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -15191.591   -15191.591     -15321.3     -15321.3    250.93037    250.93037     72504.36     72504.36   -313.34859   -313.34859 
   15000   -15193.946   -15193.946   -15322.974   -15322.974    249.61259    249.61259     72529.36     72529.36   -1175.7387   -1175.7387 
Loop time of 19.1425 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.514 ns/day, 5.317 hours/ns, 52.240 timesteps/s
90.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 18.85      | 18.85      | 18.85      |   0.0 | 98.47
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062061   | 0.062061   | 0.062061   |   0.0 |  0.32
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.20939    | 0.20939    | 0.20939    |   0.0 |  1.09
Other   |            | 0.02108    |            |       |  0.11

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6003.00 ave        6003 max        6003 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269504.0 ave      269504 max      269504 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269504
Ave neighs/atom = 67.376000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 252.979233639577, Press = 2.84020044996435
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -15193.946   -15193.946   -15322.974   -15322.974    249.61259    249.61259     72529.36     72529.36   -1175.7387   -1175.7387 
   16000   -15189.859   -15189.859   -15322.861   -15322.861    257.30247    257.30247    72525.911    72525.911   -985.85487   -985.85487 
Loop time of 17.5762 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.916 ns/day, 4.882 hours/ns, 56.895 timesteps/s
98.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 17.334     | 17.334     | 17.334     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04085    | 0.04085    | 0.04085    |   0.0 |  0.23
Output  | 3.7e-05    | 3.7e-05    | 3.7e-05    |   0.0 |  0.00
Modify  | 0.18088    | 0.18088    | 0.18088    |   0.0 |  1.03
Other   |            | 0.02063    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5990.00 ave        5990 max        5990 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269500.0 ave      269500 max      269500 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269500
Ave neighs/atom = 67.375000
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.043000122287, Press = 0.26950995203844
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -15189.859   -15189.859   -15322.861   -15322.861    257.30247    257.30247    72525.911    72525.911   -985.85487   -985.85487 
   17000   -15191.325   -15191.325   -15322.526   -15322.526    253.81687    253.81687    72474.449    72474.449    282.79222    282.79222 
Loop time of 16.9522 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.097 ns/day, 4.709 hours/ns, 58.989 timesteps/s
99.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.718     | 16.718     | 16.718     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.041267   | 0.041267   | 0.041267   |   0.0 |  0.24
Output  | 4.34e-05   | 4.34e-05   | 4.34e-05   |   0.0 |  0.00
Modify  | 0.17223    | 0.17223    | 0.17223    |   0.0 |  1.02
Other   |            | 0.0208     |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        5992.00 ave        5992 max        5992 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269587.0 ave      269587 max      269587 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269587
Ave neighs/atom = 67.396750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.16875280701, Press = 0.58405933001561
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -15191.325   -15191.325   -15322.526   -15322.526    253.81687    253.81687    72474.449    72474.449    282.79222    282.79222 
   18000   -15191.232   -15191.232   -15321.639   -15321.639    252.28063    252.28063      72489.2      72489.2    28.306405    28.306405 
Loop time of 16.7334 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.163 ns/day, 4.648 hours/ns, 59.761 timesteps/s
98.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.502     | 16.502     | 16.502     |   0.0 | 98.62
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039714   | 0.039714   | 0.039714   |   0.0 |  0.24
Output  | 3.59e-05   | 3.59e-05   | 3.59e-05   |   0.0 |  0.00
Modify  | 0.17092    | 0.17092    | 0.17092    |   0.0 |  1.02
Other   |            | 0.02047    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6004.00 ave        6004 max        6004 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269549.0 ave      269549 max      269549 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269549
Ave neighs/atom = 67.387250
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 253.163723749468, Press = -0.276982924404586
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.860 | 6.860 | 6.860 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -15191.232   -15191.232   -15321.639   -15321.639    252.28063    252.28063      72489.2      72489.2    28.306405    28.306405 
   19000   -15191.991   -15191.991   -15322.291   -15322.291    252.07427    252.07427    72503.649    72503.649   -514.95926   -514.95926 
Loop time of 16.5072 on 1 procs for 1000 steps with 4000 atoms

Performance: 5.234 ns/day, 4.585 hours/ns, 60.580 timesteps/s
99.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 16.277     | 16.277     | 16.277     |   0.0 | 98.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.039951   | 0.039951   | 0.039951   |   0.0 |  0.24
Output  | 2.98e-05   | 2.98e-05   | 2.98e-05   |   0.0 |  0.00
Modify  | 0.17035    | 0.17035    | 0.17035    |   0.0 |  1.03
Other   |            | 0.02025    |            |       |  0.12

Nlocal:        4000.00 ave        4000 max        4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        6027.00 ave        6027 max        6027 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:        269567.0 ave      269567 max      269567 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 269567
Ave neighs/atom = 67.391750
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
jump SELF break

# Write final averaged volume to file if temperature and volume have converged; otherwise wirte a
# flag to indicate non-convergence.
variable      myStep equal step
if "${myStep} < 2000000" then "print '${V}'  file output/vol_T253.15.out"  else  "print 'not_converged'  file output/vol_T253.15.out"
print '${V}'  file output/vol_T253.15.out
72487.4247301934

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0