# 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 4.063553899526596*${_u_distance}
variable latticeconst_converted equal 4.063553899526596*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  4.0635538995266
Lattice spacing in x,y,z = 4.06355 4.06355 4.06355
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (40.6355 40.6355 40.6355)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.0204999 secs

variable mass_converted equal 107.8682*${_u_mass}
variable mass_converted equal 107.8682*1

# specify which KIM Model to use
pair_style    kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_Ag__MO_303974873468_001
pair_coeff    * * Ag
mass          1 ${mass_converted}
mass          1 107.8682

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 67099.3130554549    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*${_u_distance})
variable      V0_metal equal 67099.3130554549/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 67099.3130554549*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 67099.3130554549 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 = 7.61876
  ghost atom cutoff = 7.61876
  binsize = 3.80938, bins = 11 11 11
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.61876
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -11679.596   -11679.596   -11841.467   -11841.467       313.15       313.15    67099.313    67099.313    2576.7297    2576.7297 
    1000   -11494.791   -11494.791   -11662.112   -11662.112    323.69274    323.69274    68728.969    68728.969    387.70672    387.70672 
Loop time of 75.905 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.138 ns/day, 21.085 hours/ns, 13.174 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 75.251     | 75.251     | 75.251     |   0.0 | 99.14
Neigh   | 0.032108   | 0.032108   | 0.032108   |   0.0 |  0.04
Comm    | 0.087972   | 0.087972   | 0.087972   |   0.0 |  0.12
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.43422    | 0.43422    | 0.43422    |   0.0 |  0.57
Other   |            | 0.1        |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  413570 ave 413570 max 413570 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413570
Ave neighs/atom = 103.392
Neighbor list builds = 1
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -11494.791   -11494.791   -11662.112   -11662.112    323.69274    323.69274    68728.969    68728.969    387.70672    387.70672 
    2000   -11518.574   -11518.574   -11674.387   -11674.387    301.43063    301.43063    68723.867    68723.867   -1154.2365   -1154.2365 
Loop time of 80.3305 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.076 ns/day, 22.314 hours/ns, 12.449 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.877     | 79.877     | 79.877     |   0.0 | 99.44
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099019   | 0.099019   | 0.099019   |   0.0 |  0.12
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.29436    | 0.29436    | 0.29436    |   0.0 |  0.37
Other   |            | 0.06032    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414398 ave 414398 max 414398 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414398
Ave neighs/atom = 103.6
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -11518.574   -11518.574   -11674.387   -11674.387    301.43063    301.43063    68723.867    68723.867   -1154.2365   -1154.2365 
    3000   -11504.919   -11504.919   -11670.925   -11670.925    321.14924    321.14924    68609.571    68609.571    1044.8979    1044.8979 
Loop time of 80.2389 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.077 ns/day, 22.289 hours/ns, 12.463 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.565     | 79.565     | 79.565     |   0.0 | 99.16
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099443   | 0.099443   | 0.099443   |   0.0 |  0.12
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.45446    | 0.45446    | 0.45446    |   0.0 |  0.57
Other   |            | 0.1201     |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  413026 ave 413026 max 413026 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413026
Ave neighs/atom = 103.257
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -11504.919   -11504.919   -11670.925   -11670.925    321.14924    321.14924    68609.571    68609.571    1044.8979    1044.8979 
    4000    -11510.57    -11510.57   -11673.405   -11673.405    315.01425    315.01425    68672.427    68672.427   -138.96843   -138.96843 
Loop time of 80.8422 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.069 ns/day, 22.456 hours/ns, 12.370 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 80.159     | 80.159     | 80.159     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12104    | 0.12104    | 0.12104    |   0.0 |  0.15
Output  | 4.22e-05   | 4.22e-05   | 4.22e-05   |   0.0 |  0.00
Modify  | 0.48172    | 0.48172    | 0.48172    |   0.0 |  0.60
Other   |            | 0.08045    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415850 ave 415850 max 415850 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415850
Ave neighs/atom = 103.963
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) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000    -11510.57    -11510.57   -11673.405   -11673.405    315.01425    315.01425    68672.427    68672.427   -138.96843   -138.96843 
    5000   -11510.553   -11510.553   -11673.766   -11673.766    315.74755    315.74755    68685.114    68685.114    -396.8606    -396.8606 
Loop time of 80.2013 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.077 ns/day, 22.278 hours/ns, 12.469 timesteps/s
33.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.559     | 79.559     | 79.559     |   0.0 | 99.20
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17848    | 0.17848    | 0.17848    |   0.0 |  0.22
Output  | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 |   0.0 |  0.00
Modify  | 0.42429    | 0.42429    | 0.42429    |   0.0 |  0.53
Other   |            | 0.0399     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  413920 ave 413920 max 413920 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413920
Ave neighs/atom = 103.48
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 = 312.62628409834, Press = 795.089157450304
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -11510.553   -11510.553   -11673.766   -11673.766    315.74755    315.74755    68685.114    68685.114    -396.8606    -396.8606 
    6000   -11508.716   -11508.716   -11672.826   -11672.826    317.48208    317.48208    68695.197    68695.197   -400.43126   -400.43126 
Loop time of 79.9809 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.080 ns/day, 22.217 hours/ns, 12.503 timesteps/s
33.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 79.402     | 79.402     | 79.402     |   0.0 | 99.28
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15862    | 0.15862    | 0.15862    |   0.0 |  0.20
Output  | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 |   0.0 |  0.00
Modify  | 0.38026    | 0.38026    | 0.38026    |   0.0 |  0.48
Other   |            | 0.03998    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  413808 ave 413808 max 413808 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 413808
Ave neighs/atom = 103.452
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 = 313.252447213316, Press = 49.2304438420589
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -11508.716   -11508.716   -11672.826   -11672.826    317.48208    317.48208    68695.197    68695.197   -400.43126   -400.43126 
    7000   -11511.859   -11511.859   -11674.109   -11674.109      313.885      313.885    68611.173    68611.173    575.78677    575.78677 
Loop time of 77.7524 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.111 ns/day, 21.598 hours/ns, 12.861 timesteps/s
34.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 77.124     | 77.124     | 77.124     |   0.0 | 99.19
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15821    | 0.15821    | 0.15821    |   0.0 |  0.20
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.45006    | 0.45006    | 0.45006    |   0.0 |  0.58
Other   |            | 0.01985    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414176 ave 414176 max 414176 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414176
Ave neighs/atom = 103.544
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 = 313.190098577581, Press = 18.8323058031446
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -11511.859   -11511.859   -11674.109   -11674.109      313.885      313.885    68611.173    68611.173    575.78677    575.78677 
    8000   -11508.765   -11508.765   -11669.017   -11669.017    310.01655    310.01655    68682.668    68682.668    161.86142    161.86142 
Loop time of 74.881 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.800 hours/ns, 13.355 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.241     | 74.241     | 74.241     |   0.0 | 99.15
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11885    | 0.11885    | 0.11885    |   0.0 |  0.16
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46097    | 0.46097    | 0.46097    |   0.0 |  0.62
Other   |            | 0.06006    |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415374 ave 415374 max 415374 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415374
Ave neighs/atom = 103.844
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 = 313.061913635638, Press = 11.4320650651364
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -11508.765   -11508.765   -11669.017   -11669.017    310.01655    310.01655    68682.668    68682.668    161.86142    161.86142 
    9000   -11511.314   -11511.314   -11673.111   -11673.111    313.00878    313.00878    68799.641    68799.641   -1886.0271   -1886.0271 
Loop time of 74.8888 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.154 ns/day, 20.802 hours/ns, 13.353 timesteps/s
35.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 74.215     | 74.215     | 74.215     |   0.0 | 99.10
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16284    | 0.16284    | 0.16284    |   0.0 |  0.22
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.49061    | 0.49061    | 0.49061    |   0.0 |  0.66
Other   |            | 0.02015    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414412 ave 414412 max 414412 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414412
Ave neighs/atom = 103.603
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 = 312.864983780179, Press = 8.08559783128233
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -11511.314   -11511.314   -11673.111   -11673.111    313.00878    313.00878    68799.641    68799.641   -1886.0271   -1886.0271 
   10000    -11505.48    -11505.48   -11668.056   -11668.056    314.51492    314.51492    68656.091    68656.091    720.09261    720.09261 
Loop time of 71.6996 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.205 ns/day, 19.917 hours/ns, 13.947 timesteps/s
37.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.261     | 71.261     | 71.261     |   0.0 | 99.39
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078185   | 0.078185   | 0.078185   |   0.0 |  0.11
Output  | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 |   0.0 |  0.00
Modify  | 0.33995    | 0.33995    | 0.33995    |   0.0 |  0.47
Other   |            | 0.01999    |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  411232 ave 411232 max 411232 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 411232
Ave neighs/atom = 102.808
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 = 313.005332964352, Press = 2.47456082058786
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000    -11505.48    -11505.48   -11668.056   -11668.056    314.51492    314.51492    68656.091    68656.091    720.09261    720.09261 
   11000   -11506.734   -11506.734   -11670.734   -11670.734    317.26978    317.26978    68638.571    68638.571    617.56842    617.56842 
Loop time of 72.6222 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.190 ns/day, 20.173 hours/ns, 13.770 timesteps/s
36.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.951     | 71.951     | 71.951     |   0.0 | 99.08
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15809    | 0.15809    | 0.15809    |   0.0 |  0.22
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.40991    | 0.40991    | 0.40991    |   0.0 |  0.56
Other   |            | 0.1028     |            |       |  0.14

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414704 ave 414704 max 414704 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414704
Ave neighs/atom = 103.676
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 = 313.080204099968, Press = 5.19185499851764
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -11506.734   -11506.734   -11670.734   -11670.734    317.26978    317.26978    68638.571    68638.571    617.56842    617.56842 
   12000   -11506.837   -11506.837   -11670.898   -11670.898    317.38792    317.38792    68676.362    68676.362    90.199026    90.199026 
Loop time of 72.2264 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.196 ns/day, 20.063 hours/ns, 13.845 timesteps/s
37.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 71.729     | 71.729     | 71.729     |   0.0 | 99.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.098131   | 0.098131   | 0.098131   |   0.0 |  0.14
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.35906    | 0.35906    | 0.35906    |   0.0 |  0.50
Other   |            | 0.03985    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  415064 ave 415064 max 415064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 415064
Ave neighs/atom = 103.766
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 = 313.018352655589, Press = 5.3655255468394
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -11506.837   -11506.837   -11670.898   -11670.898    317.38792    317.38792    68676.362    68676.362    90.199026    90.199026 
   13000   -11512.703   -11512.703   -11673.089   -11673.089    310.27835    310.27835    68706.006    68706.006   -631.59373   -631.59373 
Loop time of 71.4821 on 1 procs for 1000 steps with 4000 atoms

Performance: 1.209 ns/day, 19.856 hours/ns, 13.990 timesteps/s
37.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 70.993     | 70.993     | 70.993     |   0.0 | 99.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060235   | 0.060235   | 0.060235   |   0.0 |  0.08
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.38915    | 0.38915    | 0.38915    |   0.0 |  0.54
Other   |            | 0.03996    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 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:  414548 ave 414548 max 414548 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 414548
Ave neighs/atom = 103.637
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
68671.5704457127

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0