# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for
# Simulator Models
variable _u_distance equal 1.0
variable _u_energy equal 1.0
variable _u_mass equal 1.0
variable _u_time equal 1.0
variable _u_pressure equal 1.0
variable _u_temperature equal 1.0

# This line may be swapped out by kim-lammps-preprocessor if running against a Simulator
# Model whose atom_style is not 'atomic'
atom_style atomic

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

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

# create a supercell with cubic lattice (fcc, bcc, sc, or diamond)
# using 10*10*10 conventional (orthogonal) unit cells
variable latticeconst_converted equal 3.9200811892747867*${_u_distance}
variable latticeconst_converted equal 3.9200811892747867*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.92008118927479
Lattice spacing in x,y,z = 3.92008 3.92008 3.92008
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00037694 secs

variable mass_converted equal 195.078*${_u_mass}
variable mass_converted equal 195.078*1

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouWadleyJohnson_2001NISTretabulation_Pt__MO_601539325066_000
pair_coeff    * * Pt
mass          1 ${mass_converted}
mass          1 195.078

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 60240.0308381353    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0308381353/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0308381353/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 60240.0308381353/(1*1*${_u_distance})
variable      V0_metal equal 60240.0308381353/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 60240.0308381353*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 60240.0308381353 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 = 8.19819
  ghost atom cutoff = 8.19819
  binsize = 4.0991, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 8.19819
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -22918.117   -22918.117   -23079.988   -23079.988       313.15       313.15    60240.031    60240.031    2870.3459    2870.3459 
    1000   -22729.813   -22729.813   -22897.242   -22897.242    323.90252    323.90252    60924.471    60924.471    1371.5455    1371.5455 
Loop time of 23.1833 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.727 ns/day, 6.440 hours/ns, 43.135 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.628     | 22.628     | 22.628     |   0.0 | 97.60
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13389    | 0.13389    | 0.13389    |   0.0 |  0.58
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33995    | 0.33995    | 0.33995    |   0.0 |  1.47
Other   |            | 0.08163    |            |       |  0.35

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:  560000 ave 560000 max 560000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 560000
Ave neighs/atom = 140
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -22729.813   -22729.813   -22897.242   -22897.242    323.90252    323.90252    60924.471    60924.471    1371.5455    1371.5455 
    2000   -22752.819   -22752.819   -22901.362   -22901.362    287.36793    287.36793    60987.396    60987.396    -2256.148    -2256.148 
Loop time of 24.1147 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.583 ns/day, 6.699 hours/ns, 41.469 timesteps/s
50.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.699     | 23.699     | 23.699     |   0.0 | 98.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.074139   | 0.074139   | 0.074139   |   0.0 |  0.31
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.29978    | 0.29978    | 0.29978    |   0.0 |  1.24
Other   |            | 0.04133    |            |       |  0.17

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:  573818 ave 573818 max 573818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573818
Ave neighs/atom = 143.454
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -22752.819   -22752.819   -22901.362   -22901.362    287.36793    287.36793    60987.396    60987.396    -2256.148    -2256.148 
    3000   -22739.472   -22739.472   -22903.189   -22903.189    316.72217    316.72217    60950.195    60950.195   -838.45826   -838.45826 
Loop time of 21.2137 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.073 ns/day, 5.893 hours/ns, 47.139 timesteps/s
56.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.775     | 20.775     | 20.775     |   0.0 | 97.93
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09411    | 0.09411    | 0.09411    |   0.0 |  0.44
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.30357    | 0.30357    | 0.30357    |   0.0 |  1.43
Other   |            | 0.0414     |            |       |  0.20

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:  572272 ave 572272 max 572272 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572272
Ave neighs/atom = 143.068
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -22739.472   -22739.472   -22903.189   -22903.189    316.72217    316.72217    60950.195    60950.195   -838.45826   -838.45826 
    4000   -22750.156   -22750.156     -22910.1     -22910.1    309.42334    309.42334    60899.256    60899.256    353.07523    353.07523 
Loop time of 22.9433 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.766 ns/day, 6.373 hours/ns, 43.586 timesteps/s
52.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.406     | 22.406     | 22.406     |   0.0 | 97.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13422    | 0.13422    | 0.13422    |   0.0 |  0.58
Output  | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 |   0.0 |  0.00
Modify  | 0.32109    | 0.32109    | 0.32109    |   0.0 |  1.40
Other   |            | 0.08159    |            |       |  0.36

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:  572334 ave 572334 max 572334 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572334
Ave neighs/atom = 143.083
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) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -22750.156   -22750.156     -22910.1     -22910.1    309.42334    309.42334    60899.256    60899.256    353.07523    353.07523 
    5000   -22748.312   -22748.312   -22909.125   -22909.125    311.10296    311.10296    60880.843    60880.843    1174.6631    1174.6631 
Loop time of 21.2673 on 1 procs for 1000 steps with 4000 atoms

Performance: 4.063 ns/day, 5.908 hours/ns, 47.021 timesteps/s
56.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 20.83      | 20.83      | 20.83      |   0.0 | 97.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.054282   | 0.054282   | 0.054282   |   0.0 |  0.26
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.36142    | 0.36142    | 0.36142    |   0.0 |  1.70
Other   |            | 0.02146    |            |       |  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:  572468 ave 572468 max 572468 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572468
Ave neighs/atom = 143.117
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 = 314.846944576975, Press = 265.784378552297
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -22748.312   -22748.312   -22909.125   -22909.125    311.10296    311.10296    60880.843    60880.843    1174.6631    1174.6631 
    6000   -22749.546   -22749.546   -22909.359   -22909.359    309.16802    309.16802    60918.486    60918.486   -449.76337   -449.76337 
Loop time of 22.6613 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.813 ns/day, 6.295 hours/ns, 44.128 timesteps/s
53.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 22.26      | 22.26      | 22.26      |   0.0 | 98.23
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073731   | 0.073731   | 0.073731   |   0.0 |  0.33
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.30582    | 0.30582    | 0.30582    |   0.0 |  1.35
Other   |            | 0.02137    |            |       |  0.09

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:  572940 ave 572940 max 572940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572940
Ave neighs/atom = 143.235
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 = 313.261102509559, Press = -23.0885452957409
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -22749.546   -22749.546   -22909.359   -22909.359    309.16802    309.16802    60918.486    60918.486   -449.76337   -449.76337 
    7000    -22743.89    -22743.89   -22908.956   -22908.956    319.33203    319.33203    60911.473    60911.473   -104.12886   -104.12886 
Loop time of 25.6518 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.368 ns/day, 7.126 hours/ns, 38.984 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.05      | 25.05      | 25.05      |   0.0 | 97.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13375    | 0.13375    | 0.13375    |   0.0 |  0.52
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.40696    | 0.40696    | 0.40696    |   0.0 |  1.59
Other   |            | 0.06154    |            |       |  0.24

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:  572686 ave 572686 max 572686 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572686
Ave neighs/atom = 143.172
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 = 313.189562878658, Press = -29.7161689364784
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000    -22743.89    -22743.89   -22908.956   -22908.956    319.33203    319.33203    60911.473    60911.473   -104.12886   -104.12886 
    8000   -22743.299   -22743.299    -22908.07    -22908.07    318.76055    318.76055     60859.83     60859.83    2153.2273    2153.2273 
Loop time of 25.0211 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.453 ns/day, 6.950 hours/ns, 39.966 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.619     | 24.619     | 24.619     |   0.0 | 98.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094239   | 0.094239   | 0.094239   |   0.0 |  0.38
Output  | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 |   0.0 |  0.00
Modify  | 0.26685    | 0.26685    | 0.26685    |   0.0 |  1.07
Other   |            | 0.04135    |            |       |  0.17

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:  572226 ave 572226 max 572226 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572226
Ave neighs/atom = 143.056
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 = 313.229652992643, Press = -11.0772124479466
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -22743.299   -22743.299    -22908.07    -22908.07    318.76055    318.76055     60859.83     60859.83    2153.2273    2153.2273 
    9000   -22747.178   -22747.178   -22910.336   -22910.336    315.64034    315.64034    60855.198    60855.198    2100.9032    2100.9032 
Loop time of 25.1092 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.441 ns/day, 6.975 hours/ns, 39.826 timesteps/s
47.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.567     | 24.567     | 24.567     |   0.0 | 97.84
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073308   | 0.073308   | 0.073308   |   0.0 |  0.29
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40724    | 0.40724    | 0.40724    |   0.0 |  1.62
Other   |            | 0.06158    |            |       |  0.25

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:  573142 ave 573142 max 573142 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573142
Ave neighs/atom = 143.286
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 = 312.98563212938, Press = -3.05570942125622
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -22747.178   -22747.178   -22910.336   -22910.336    315.64034    315.64034    60855.198    60855.198    2100.9032    2100.9032 
   10000   -22743.806   -22743.806     -22911.2     -22911.2     323.8348     323.8348    60901.824    60901.824   -136.82839   -136.82839 
Loop time of 26.2472 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.292 ns/day, 7.291 hours/ns, 38.099 timesteps/s
45.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.87      | 25.87      | 25.87      |   0.0 | 98.56
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12935    | 0.12935    | 0.12935    |   0.0 |  0.49
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.22631    | 0.22631    | 0.22631    |   0.0 |  0.86
Other   |            | 0.02112    |            |       |  0.08

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:  572736 ave 572736 max 572736 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572736
Ave neighs/atom = 143.184
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 = 313.172238124228, Press = -1.60043767983495
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -22743.806   -22743.806     -22911.2     -22911.2     323.8348     323.8348    60901.824    60901.824   -136.82839   -136.82839 
   11000   -22747.819   -22747.819   -22907.339   -22907.339    308.60356    308.60356     60884.46     60884.46    1144.8065    1144.8065 
Loop time of 24.763 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.489 ns/day, 6.879 hours/ns, 40.383 timesteps/s
48.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.222     | 24.222     | 24.222     |   0.0 | 97.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11371    | 0.11371    | 0.11371    |   0.0 |  0.46
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34527    | 0.34527    | 0.34527    |   0.0 |  1.39
Other   |            | 0.08148    |            |       |  0.33

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:  572214 ave 572214 max 572214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572214
Ave neighs/atom = 143.054
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 = 313.251943656756, Press = -6.31395802452634
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -22747.819   -22747.819   -22907.339   -22907.339    308.60356    308.60356     60884.46     60884.46    1144.8065    1144.8065 
   12000   -22745.455   -22745.455   -22907.268   -22907.268    313.03799    313.03799    60901.084    60901.084    457.15533    457.15533 
Loop time of 25.1462 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.436 ns/day, 6.985 hours/ns, 39.768 timesteps/s
48.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.614     | 24.614     | 24.614     |   0.0 | 97.88
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13414    | 0.13414    | 0.13414    |   0.0 |  0.53
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.35695    | 0.35695    | 0.35695    |   0.0 |  1.42
Other   |            | 0.04148    |            |       |  0.16

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:  572518 ave 572518 max 572518 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572518
Ave neighs/atom = 143.13
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 = 313.186632029079, Press = -3.29469975389178
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -22745.455   -22745.455   -22907.268   -22907.268    313.03799    313.03799    60901.084    60901.084    457.15533    457.15533 
   13000    -22741.33    -22741.33   -22902.002   -22902.002    310.83167    310.83167    60934.158    60934.158   -81.873609   -81.873609 
Loop time of 24.6093 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.511 ns/day, 6.836 hours/ns, 40.635 timesteps/s
49.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.026     | 24.026     | 24.026     |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1343     | 0.1343     | 0.1343     |   0.0 |  0.55
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.42722    | 0.42722    | 0.42722    |   0.0 |  1.74
Other   |            | 0.02141    |            |       |  0.09

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:  572406 ave 572406 max 572406 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572406
Ave neighs/atom = 143.101
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 = 313.257099458954, Press = -3.01150175175405
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -22741.33    -22741.33   -22902.002   -22902.002    310.83167    310.83167    60934.158    60934.158   -81.873609   -81.873609 
   14000   -22744.714   -22744.714   -22908.944   -22908.944    317.71543    317.71543    60891.013    60891.013    787.33044    787.33044 
Loop time of 25.9569 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.329 ns/day, 7.210 hours/ns, 38.525 timesteps/s
46.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.443     | 25.443     | 25.443     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069796   | 0.069796   | 0.069796   |   0.0 |  0.27
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.40278    | 0.40278    | 0.40278    |   0.0 |  1.55
Other   |            | 0.04155    |            |       |  0.16

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:  572552 ave 572552 max 572552 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572552
Ave neighs/atom = 143.138
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 = 313.423725594949, Press = -0.761838543509349
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -22744.714   -22744.714   -22908.944   -22908.944    317.71543    317.71543    60891.013    60891.013    787.33044    787.33044 
   15000   -22746.537   -22746.537   -22910.904   -22910.904    317.97807    317.97807    60906.639    60906.639   -275.04241   -275.04241 
Loop time of 24.4202 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.538 ns/day, 6.783 hours/ns, 40.950 timesteps/s
49.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 23.84      | 23.84      | 23.84      |   0.0 | 97.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13402    | 0.13402    | 0.13402    |   0.0 |  0.55
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.36432    | 0.36432    | 0.36432    |   0.0 |  1.49
Other   |            | 0.08147    |            |       |  0.33

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:  572214 ave 572214 max 572214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572214
Ave neighs/atom = 143.054
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 = 313.352476989823, Press = 0.99763741831259
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -22746.537   -22746.537   -22910.904   -22910.904    317.97807    317.97807    60906.639    60906.639   -275.04241   -275.04241 
   16000   -22741.975   -22741.975   -22904.941   -22904.941    315.26941    315.26941    60956.339    60956.339   -1239.8819   -1239.8819 
Loop time of 24.9637 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.461 ns/day, 6.934 hours/ns, 40.058 timesteps/s
48.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.453     | 24.453     | 24.453     |   0.0 | 97.95
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14364    | 0.14364    | 0.14364    |   0.0 |  0.58
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.28576    | 0.28576    | 0.28576    |   0.0 |  1.14
Other   |            | 0.08138    |            |       |  0.33

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:  571922 ave 571922 max 571922 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 571922
Ave neighs/atom = 142.981
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 = 313.374414963455, Press = -2.17151079305464
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -22741.975   -22741.975   -22904.941   -22904.941    315.26941    315.26941    60956.339    60956.339   -1239.8819   -1239.8819 
   17000   -22747.035   -22747.035    -22909.16    -22909.16    313.64123    313.64123    60823.362    60823.362    3617.9058    3617.9058 
Loop time of 24.5271 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.523 ns/day, 6.813 hours/ns, 40.771 timesteps/s
49.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 24.044     | 24.044     | 24.044     |   0.0 | 98.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093504   | 0.093504   | 0.093504   |   0.0 |  0.38
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.34669    | 0.34669    | 0.34669    |   0.0 |  1.41
Other   |            | 0.04257    |            |       |  0.17

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:  572440 ave 572440 max 572440 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 572440
Ave neighs/atom = 143.11
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 = 313.42864522827, Press = -1.93950735404794
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -22747.035   -22747.035    -22909.16    -22909.16    313.64123    313.64123    60823.362    60823.362    3617.9058    3617.9058 
   18000   -22750.456   -22750.456   -22913.568   -22913.568    315.55158    315.55158    60882.737    60882.737    381.56978    381.56978 
Loop time of 25.7131 on 1 procs for 1000 steps with 4000 atoms

Performance: 3.360 ns/day, 7.143 hours/ns, 38.891 timesteps/s
46.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 25.312     | 25.312     | 25.312     |   0.0 | 98.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11373    | 0.11373    | 0.11373    |   0.0 |  0.44
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.26636    | 0.26636    | 0.26636    |   0.0 |  1.04
Other   |            | 0.0215     |            |       |  0.08

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:  573292 ave 573292 max 573292 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 573292
Ave neighs/atom = 143.323
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_T313.15.out"  else  "print 'not_converged'  file output/vol_T313.15.out"
print '${V}'  file output/vol_T313.15.out
60912.9068962348

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0