# 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 3.519999980926514*${_u_distance}
variable latticeconst_converted equal 3.519999980926514*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51999998092651
Lattice spacing in x,y,z = 3.52 3.52 3.52
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2 35.2 35.2)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000401974 secs

variable mass_converted equal 58.6934*${_u_mass}
variable mass_converted equal 58.6934*1

# specify which KIM Model to use
pair_style adp
pair_coeff * * ./SM_477692857359_000-files/b'Ni.adp' Ni
Reading potential file ./SM_477692857359_000-files/b'Ni.adp' with DATE: 2011-06-20
mass          1 ${mass_converted}
mass          1 58.6934

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 43614.2072910155    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*${_u_distance})
variable      V0_metal equal 43614.2072910155/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43614.2072910155*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43614.2072910155 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 = 7.168
  ghost atom cutoff = 7.168
  binsize = 3.584, bins = 10 10 10
  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) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.129   -17638.129       -17800       -17800       313.15       313.15    43614.207    43614.207    3964.1774    3964.1774 
    1000   -17463.339   -17463.339   -17629.935   -17629.935    322.28986    322.28986    43922.141    43922.141    361.97741    361.97741 
Loop time of 41.6753 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.073 ns/day, 11.576 hours/ns, 23.995 timesteps/s
44.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.179     | 41.179     | 41.179     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1139     | 0.1139     | 0.1139     |   0.0 |  0.27
Output  | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 |   0.0 |  0.00
Modify  | 0.36029    | 0.36029    | 0.36029    |   0.0 |  0.86
Other   |            | 0.022      |            |       |  0.05

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:    280000 ave 280000 max 280000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 280000
Ave neighs/atom = 70
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17463.339   -17463.339   -17629.935   -17629.935    322.28986    322.28986    43922.141    43922.141    361.97741    361.97741 
    2000   -17475.746   -17475.746   -17632.979   -17632.979    304.17812    304.17812    43958.748    43958.748   -1447.0106   -1447.0106 
Loop time of 41.3117 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.091 ns/day, 11.475 hours/ns, 24.206 timesteps/s
45.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.818     | 40.818     | 40.818     |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093417   | 0.093417   | 0.093417   |   0.0 |  0.23
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.35817    | 0.35817    | 0.35817    |   0.0 |  0.87
Other   |            | 0.04179    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8070 ave 8070 max 8070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278626 ave 278626 max 278626 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278626
Ave neighs/atom = 69.6565
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17475.746   -17475.746   -17632.979   -17632.979    304.17812    304.17812    43958.748    43958.748   -1447.0106   -1447.0106 
    3000   -17472.112   -17472.112   -17636.941   -17636.941    318.87218    318.87218     43948.94     43948.94    -954.6208    -954.6208 
Loop time of 42.3434 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.040 ns/day, 11.762 hours/ns, 23.616 timesteps/s
44.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.719     | 41.719     | 41.719     |   0.0 | 98.52
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17339    | 0.17339    | 0.17339    |   0.0 |  0.41
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.42942    | 0.42942    | 0.42942    |   0.0 |  1.01
Other   |            | 0.02173    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8074 ave 8074 max 8074 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278597 ave 278597 max 278597 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278597
Ave neighs/atom = 69.6492
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17472.112   -17472.112   -17636.941   -17636.941    318.87218    318.87218     43948.94     43948.94    -954.6208    -954.6208 
    4000   -17470.905   -17470.905   -17634.137   -17634.137    315.78386    315.78386    43905.314    43905.314    941.23138    941.23138 
Loop time of 41.3721 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.088 ns/day, 11.492 hours/ns, 24.171 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    | 40.846     | 40.846     | 40.846     |   0.0 | 98.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.093342   | 0.093342   | 0.093342   |   0.0 |  0.23
Output  | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 |   0.0 |  0.00
Modify  | 0.39049    | 0.39049    | 0.39049    |   0.0 |  0.94
Other   |            | 0.04192    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8070 ave 8070 max 8070 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278672 ave 278672 max 278672 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278672
Ave neighs/atom = 69.668
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17470.905   -17470.905   -17634.137   -17634.137    315.78386    315.78386    43905.314    43905.314    941.23138    941.23138 
    5000   -17475.235   -17475.235   -17636.039   -17636.039    311.08749    311.08749    43882.905    43882.905    1721.5649    1721.5649 
Loop time of 42.9526 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.012 ns/day, 11.931 hours/ns, 23.281 timesteps/s
43.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.248     | 42.248     | 42.248     |   0.0 | 98.36
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15308    | 0.15308    | 0.15308    |   0.0 |  0.36
Output  | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 |   0.0 |  0.00
Modify  | 0.42988    | 0.42988    | 0.42988    |   0.0 |  1.00
Other   |            | 0.122      |            |       |  0.28

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8074 ave 8074 max 8074 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278683 ave 278683 max 278683 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278683
Ave neighs/atom = 69.6707
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 = 311.495518793824, Press = -429.303960208109
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17475.235   -17475.235   -17636.039   -17636.039    311.08749    311.08749    43882.905    43882.905    1721.5649    1721.5649 
    6000   -17470.721   -17470.721   -17633.229   -17633.229    314.38143    314.38143    43948.201    43948.201   -801.98495   -801.98495 
Loop time of 42.1349 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.051 ns/day, 11.704 hours/ns, 23.733 timesteps/s
45.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.653     | 41.653     | 41.653     |   0.0 | 98.86
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.094306   | 0.094306   | 0.094306   |   0.0 |  0.22
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32569    | 0.32569    | 0.32569    |   0.0 |  0.77
Other   |            | 0.06196    |            |       |  0.15

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8118 ave 8118 max 8118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278655 ave 278655 max 278655 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278655
Ave neighs/atom = 69.6637
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 = 312.605618787724, Press = -100.372981811329
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17470.721   -17470.721   -17633.229   -17633.229    314.38143    314.38143    43948.201    43948.201   -801.98495   -801.98495 
    7000   -17475.796   -17475.796   -17635.081   -17635.081    308.14813    308.14813    43983.798    43983.798   -2349.9618   -2349.9618 
Loop time of 41.1444 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.100 ns/day, 11.429 hours/ns, 24.305 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.725     | 40.725     | 40.725     |   0.0 | 98.98
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073138   | 0.073138   | 0.073138   |   0.0 |  0.18
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.32471    | 0.32471    | 0.32471    |   0.0 |  0.79
Other   |            | 0.02177    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8038 ave 8038 max 8038 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278565 ave 278565 max 278565 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278565
Ave neighs/atom = 69.6412
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 = 312.978553005363, Press = -7.98915288640816
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17475.796   -17475.796   -17635.081   -17635.081    308.14813    308.14813    43983.798    43983.798   -2349.9618   -2349.9618 
    8000   -17469.913   -17469.913   -17629.782   -17629.782    309.27765    309.27765    43919.579    43919.579     412.5496     412.5496 
Loop time of 41.4116 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.086 ns/day, 11.503 hours/ns, 24.148 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    | 41.012     | 41.012     | 41.012     |   0.0 | 99.03
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14336    | 0.14336    | 0.14336    |   0.0 |  0.35
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.21466    | 0.21466    | 0.21466    |   0.0 |  0.52
Other   |            | 0.04187    |            |       |  0.10

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8061 ave 8061 max 8061 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278513 ave 278513 max 278513 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278513
Ave neighs/atom = 69.6282
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 = 313.10441452983, Press = 3.67118510659007
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17469.913   -17469.913   -17629.782   -17629.782    309.27765    309.27765    43919.579    43919.579     412.5496     412.5496 
    9000   -17479.614   -17479.614   -17637.387   -17637.387    305.22294    305.22294    43890.054    43890.054    1213.3375    1213.3375 
Loop time of 40.9841 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.108 ns/day, 11.384 hours/ns, 24.400 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.474     | 40.474     | 40.474     |   0.0 | 98.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11336    | 0.11336    | 0.11336    |   0.0 |  0.28
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.37517    | 0.37517    | 0.37517    |   0.0 |  0.92
Other   |            | 0.0219     |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8048 ave 8048 max 8048 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278600 ave 278600 max 278600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278600
Ave neighs/atom = 69.65
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 = 312.563890738317, Press = -6.3045098183232
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17479.614   -17479.614   -17637.387   -17637.387    305.22294    305.22294    43890.054    43890.054    1213.3375    1213.3375 
   10000   -17469.886   -17469.886   -17634.846   -17634.846    319.12629    319.12629    43933.877    43933.877   -193.75362   -193.75362 
Loop time of 40.8263 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.116 ns/day, 11.341 hours/ns, 24.494 timesteps/s
46.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 40.226     | 40.226     | 40.226     |   0.0 | 98.53
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13362    | 0.13362    | 0.13362    |   0.0 |  0.33
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.39447    | 0.39447    | 0.39447    |   0.0 |  0.97
Other   |            | 0.07182    |            |       |  0.18

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8100 ave 8100 max 8100 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278725 ave 278725 max 278725 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278725
Ave neighs/atom = 69.6813
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 = 312.633723160423, Press = -13.5104563829389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17469.886   -17469.886   -17634.846   -17634.846    319.12629    319.12629    43933.877    43933.877   -193.75362   -193.75362 
   11000   -17472.575   -17472.575   -17632.218   -17632.218    308.84071    308.84071    43978.206    43978.206    -1994.688    -1994.688 
Loop time of 41.422 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.086 ns/day, 11.506 hours/ns, 24.142 timesteps/s
45.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.011     | 41.011     | 41.011     |   0.0 | 99.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11402    | 0.11402    | 0.11402    |   0.0 |  0.28
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.27453    | 0.27453    | 0.27453    |   0.0 |  0.66
Other   |            | 0.02205    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8107 ave 8107 max 8107 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278715 ave 278715 max 278715 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278715
Ave neighs/atom = 69.6787
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 = 312.846955676795, Press = -6.6360406810258
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17472.575   -17472.575   -17632.218   -17632.218    308.84071    308.84071    43978.206    43978.206    -1994.688    -1994.688 
   12000   -17470.005   -17470.005    -17633.12    -17633.12    315.55757    315.55757     43952.36     43952.36   -967.82524   -967.82524 
Loop time of 40.1522 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.152 ns/day, 11.153 hours/ns, 24.905 timesteps/s
47.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.727     | 39.727     | 39.727     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.069975   | 0.069975   | 0.069975   |   0.0 |  0.17
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.33391    | 0.33391    | 0.33391    |   0.0 |  0.83
Other   |            | 0.02153    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8023 ave 8023 max 8023 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278526 ave 278526 max 278526 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278526
Ave neighs/atom = 69.6315
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 = 313.011105054874, Press = 12.2796333161153
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17470.005   -17470.005    -17633.12    -17633.12    315.55757    315.55757     43952.36     43952.36   -967.82524   -967.82524 
   13000   -17471.407   -17471.407   -17636.329   -17636.329    319.05374    319.05374     43885.77     43885.77    1548.0892    1548.0892 
Loop time of 39.8395 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.169 ns/day, 11.067 hours/ns, 25.101 timesteps/s
47.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.407     | 39.407     | 39.407     |   0.0 | 98.91
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073681   | 0.073681   | 0.073681   |   0.0 |  0.18
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.29565    | 0.29565    | 0.29565    |   0.0 |  0.74
Other   |            | 0.06293    |            |       |  0.16

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8084 ave 8084 max 8084 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278578 ave 278578 max 278578 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278578
Ave neighs/atom = 69.6445
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 = 313.332189447332, Press = -0.766022473075564
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17471.407   -17471.407   -17636.329   -17636.329    319.05374    319.05374     43885.77     43885.77    1548.0892    1548.0892 
   14000   -17476.976   -17476.976   -17636.018   -17636.018    307.67757    307.67757    43910.138    43910.138    414.75442    414.75442 
Loop time of 39.7495 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.174 ns/day, 11.042 hours/ns, 25.158 timesteps/s
47.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.26      | 39.26      | 39.26      |   0.0 | 98.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13325    | 0.13325    | 0.13325    |   0.0 |  0.34
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.33452    | 0.33452    | 0.33452    |   0.0 |  0.84
Other   |            | 0.02181    |            |       |  0.05

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8099 ave 8099 max 8099 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278705 ave 278705 max 278705 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278705
Ave neighs/atom = 69.6762
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 = 313.322088145475, Press = -6.24417579052773
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17476.976   -17476.976   -17636.018   -17636.018    307.67757    307.67757    43910.138    43910.138    414.75442    414.75442 
   15000    -17471.92    -17471.92   -17632.639   -17632.639    310.92331    310.92331    43950.889    43950.889   -913.84979   -913.84979 
Loop time of 39.4883 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.188 ns/day, 10.969 hours/ns, 25.324 timesteps/s
47.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 39.02      | 39.02      | 39.02      |   0.0 | 98.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.073386   | 0.073386   | 0.073386   |   0.0 |  0.19
Output  | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 |   0.0 |  0.00
Modify  | 0.34507    | 0.34507    | 0.34507    |   0.0 |  0.87
Other   |            | 0.04999    |            |       |  0.13

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8106 ave 8106 max 8106 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278606 ave 278606 max 278606 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278606
Ave neighs/atom = 69.6515
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 = 313.225517762108, Press = -4.24602274489996
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000    -17471.92    -17471.92   -17632.639   -17632.639    310.92331    310.92331    43950.889    43950.889   -913.84979   -913.84979 
   16000   -17474.632   -17474.632   -17634.971   -17634.971    310.18743    310.18743     43953.61     43953.61   -1055.4413   -1055.4413 
Loop time of 37.8337 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.284 ns/day, 10.509 hours/ns, 26.431 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    | 37.433     | 37.433     | 37.433     |   0.0 | 98.94
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11371    | 0.11371    | 0.11371    |   0.0 |  0.30
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.24506    | 0.24506    | 0.24506    |   0.0 |  0.65
Other   |            | 0.04198    |            |       |  0.11

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    8053 ave 8053 max 8053 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    278600 ave 278600 max 278600 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 278600
Ave neighs/atom = 69.65
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
43926.1778821542

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0