# 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 3.5196183800697343*${_u_distance}
variable latticeconst_converted equal 3.5196183800697343*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.51961838006973
Lattice spacing in x,y,z = 3.51962 3.51962 3.51962
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.1962 35.1962 35.1962)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.00048089 secs

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

# specify which KIM Model to use
pair_style    kim EAM_Dynamo_ZhouJohnsonWadley_2004_Ni__MO_110256178378_005
pair_coeff    * * Ni
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 43600.024267085    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*1*${_u_distance})
variable      V0_metal equal 43600.024267085/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43600.024267085*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43600.024267085 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 = 7.56501
  ghost atom cutoff = 7.56501
  binsize = 3.7825, bins = 10 10 10
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 7.56501
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17638.118   -17638.118   -17799.989   -17799.989       313.15       313.15    43600.024    43600.024     4005.815     4005.815 
    1000   -17459.378   -17459.378   -17632.511   -17632.511    334.93844    334.93844    44171.085    44171.085   -1869.4177   -1869.4177 
Loop time of 34.279 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.520 ns/day, 9.522 hours/ns, 29.172 timesteps/s
36.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 33.616     | 33.616     | 33.616     |   0.0 | 98.07
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062253   | 0.062253   | 0.062253   |   0.0 |  0.18
Output  | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 |   0.0 |  0.00
Modify  | 0.47943    | 0.47943    | 0.47943    |   0.0 |  1.40
Other   |            | 0.1215     |            |       |  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:  704000 ave 704000 max 704000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 704000
Ave neighs/atom = 176
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17459.378   -17459.378   -17632.511   -17632.511    334.93844    334.93844    44171.085    44171.085   -1869.4177   -1869.4177 
    2000   -17474.956   -17474.956   -17631.187   -17631.187     302.2404     302.2404    44105.734    44105.734    271.87182    271.87182 
Loop time of 34.7971 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.483 ns/day, 9.666 hours/ns, 28.738 timesteps/s
36.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.243     | 34.243     | 34.243     |   0.0 | 98.41
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.09279    | 0.09279    | 0.09279    |   0.0 |  0.27
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.41962    | 0.41962    | 0.41962    |   0.0 |  1.21
Other   |            | 0.0413     |            |       |  0.12

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:  668676 ave 668676 max 668676 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668676
Ave neighs/atom = 167.169
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17474.956   -17474.956   -17631.187   -17631.187     302.2404     302.2404    44105.734    44105.734    271.87182    271.87182 
    3000   -17467.295   -17467.295    -17631.44    -17631.44    317.54807    317.54807    44117.219    44117.219     121.6664     121.6664 
Loop time of 36.0798 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.395 ns/day, 10.022 hours/ns, 27.716 timesteps/s
35.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.468     | 35.468     | 35.468     |   0.0 | 98.31
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17887    | 0.17887    | 0.17887    |   0.0 |  0.50
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.39131    | 0.39131    | 0.39131    |   0.0 |  1.08
Other   |            | 0.04126    |            |       |  0.11

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:  670114 ave 670114 max 670114 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670114
Ave neighs/atom = 167.529
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17467.295   -17467.295    -17631.44    -17631.44    317.54807    317.54807    44117.219    44117.219     121.6664     121.6664 
    4000   -17470.737   -17470.737    -17634.77    -17634.77    317.33363    317.33363    44127.184    44127.184    -719.0545    -719.0545 
Loop time of 35.0695 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.464 ns/day, 9.742 hours/ns, 28.515 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.5       | 34.5       | 34.5       |   0.0 | 98.38
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15292    | 0.15292    | 0.15292    |   0.0 |  0.44
Output  | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 |   0.0 |  0.00
Modify  | 0.33547    | 0.33547    | 0.33547    |   0.0 |  0.96
Other   |            | 0.08124    |            |       |  0.23

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:  670154 ave 670154 max 670154 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670154
Ave neighs/atom = 167.538
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17470.737   -17470.737    -17634.77    -17634.77    317.33363    317.33363    44127.184    44127.184    -719.0545    -719.0545 
    5000   -17468.815   -17468.815   -17631.489   -17631.489    314.70328    314.70328    44067.948    44067.948    1788.6995    1788.6995 
Loop time of 33.4981 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.579 ns/day, 9.305 hours/ns, 29.852 timesteps/s
38.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 32.866     | 32.866     | 32.866     |   0.0 | 98.11
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15197    | 0.15197    | 0.15197    |   0.0 |  0.45
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.41786    | 0.41786    | 0.41786    |   0.0 |  1.25
Other   |            | 0.0623     |            |       |  0.19

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:  669940 ave 669940 max 669940 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669940
Ave neighs/atom = 167.485
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 315.019223638187, Press = -152.147929334925
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17468.815   -17468.815   -17631.489   -17631.489    314.70328    314.70328    44067.948    44067.948    1788.6995    1788.6995 
    6000   -17470.041   -17470.041   -17627.079   -17627.079    303.80057    303.80057    44159.848    44159.848   -1352.0862   -1352.0862 
Loop time of 35.7503 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.417 ns/day, 9.931 hours/ns, 27.972 timesteps/s
35.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.272     | 35.272     | 35.272     |   0.0 | 98.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092816   | 0.092816   | 0.092816   |   0.0 |  0.26
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.34561    | 0.34561    | 0.34561    |   0.0 |  0.97
Other   |            | 0.03968    |            |       |  0.11

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:  671240 ave 671240 max 671240 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 671240
Ave neighs/atom = 167.81
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 = 312.649045529327, Press = -45.5451500983719
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17470.041   -17470.041   -17627.079   -17627.079    303.80057    303.80057    44159.848    44159.848   -1352.0862   -1352.0862 
    7000   -17471.577   -17471.577   -17632.218   -17632.218    310.77056    310.77056    44101.461    44101.461     422.2601     422.2601 
Loop time of 35.7734 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.415 ns/day, 9.937 hours/ns, 27.954 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    | 35.012     | 35.012     | 35.012     |   0.0 | 97.87
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21305    | 0.21305    | 0.21305    |   0.0 |  0.60
Output  | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 |   0.0 |  0.00
Modify  | 0.49654    | 0.49654    | 0.49654    |   0.0 |  1.39
Other   |            | 0.05146    |            |       |  0.14

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:  668320 ave 668320 max 668320 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 668320
Ave neighs/atom = 167.08
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 = 313.311003181852, Press = 25.4624106692666
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17471.577   -17471.577   -17632.218   -17632.218    310.77056    310.77056    44101.461    44101.461     422.2601     422.2601 
    8000   -17468.527   -17468.527   -17630.512   -17630.512    313.37099    313.37099    44087.474    44087.474    1166.4597    1166.4597 
Loop time of 36.9242 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.340 ns/day, 10.257 hours/ns, 27.083 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    | 36.354     | 36.354     | 36.354     |   0.0 | 98.46
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17387    | 0.17387    | 0.17387    |   0.0 |  0.47
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.37478    | 0.37478    | 0.37478    |   0.0 |  1.01
Other   |            | 0.02132    |            |       |  0.06

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:  670214 ave 670214 max 670214 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670214
Ave neighs/atom = 167.554
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 = 312.991598195635, Press = -16.8156931178722
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17468.527   -17468.527   -17630.512   -17630.512    313.37099    313.37099    44087.474    44087.474    1166.4597    1166.4597 
    9000    -17472.21    -17472.21   -17634.844   -17634.844    314.62633    314.62633    44146.526    44146.526   -1479.3021   -1479.3021 
Loop time of 35.2971 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.448 ns/day, 9.805 hours/ns, 28.331 timesteps/s
36.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.578     | 34.578     | 34.578     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14314    | 0.14314    | 0.14314    |   0.0 |  0.41
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.474      | 0.474      | 0.474      |   0.0 |  1.34
Other   |            | 0.1016     |            |       |  0.29

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:  670614 ave 670614 max 670614 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670614
Ave neighs/atom = 167.654
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 = 313.18416715003, Press = -3.26070801269003
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000    -17472.21    -17472.21   -17634.844   -17634.844    314.62633    314.62633    44146.526    44146.526   -1479.3021   -1479.3021 
   10000   -17467.612   -17467.612   -17630.906   -17630.906    315.90345    315.90345    44109.547    44109.547    318.40374    318.40374 
Loop time of 35.3596 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.443 ns/day, 9.822 hours/ns, 28.281 timesteps/s
36.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.625     | 34.625     | 34.625     |   0.0 | 97.92
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19366    | 0.19366    | 0.19366    |   0.0 |  0.55
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 0.47966    | 0.47966    | 0.47966    |   0.0 |  1.36
Other   |            | 0.06105    |            |       |  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:  669210 ave 669210 max 669210 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669210
Ave neighs/atom = 167.303
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 = 313.102688550706, Press = -0.256061353290433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17467.612   -17467.612   -17630.906   -17630.906    315.90345    315.90345    44109.547    44109.547    318.40374    318.40374 
   11000   -17468.745   -17468.745   -17630.522   -17630.522    312.96909    312.96909    44119.949    44119.949   -12.274535   -12.274535 
Loop time of 36.6382 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.358 ns/day, 10.177 hours/ns, 27.294 timesteps/s
34.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.948     | 35.948     | 35.948     |   0.0 | 98.12
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1733     | 0.1733     | 0.1733     |   0.0 |  0.47
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.47602    | 0.47602    | 0.47602    |   0.0 |  1.30
Other   |            | 0.04125    |            |       |  0.11

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:  670742 ave 670742 max 670742 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670742
Ave neighs/atom = 167.685
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 = 312.893479775375, Press = -5.6617962525034
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -17468.745   -17468.745   -17630.522   -17630.522    312.96909    312.96909    44119.949    44119.949   -12.274535   -12.274535 
   12000    -17465.28    -17465.28    -17630.32    -17630.32    319.28164    319.28164    44129.888    44129.888   -340.76332   -340.76332 
Loop time of 35.7082 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.420 ns/day, 9.919 hours/ns, 28.005 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    | 34.996     | 34.996     | 34.996     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19444    | 0.19444    | 0.19444    |   0.0 |  0.54
Output  | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 |   0.0 |  0.00
Modify  | 0.45591    | 0.45591    | 0.45591    |   0.0 |  1.28
Other   |            | 0.06134    |            |       |  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:  670254 ave 670254 max 670254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670254
Ave neighs/atom = 167.564
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 = 312.907476249015, Press = 1.32164172765859
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000    -17465.28    -17465.28    -17630.32    -17630.32    319.28164    319.28164    44129.888    44129.888   -340.76332   -340.76332 
   13000   -17470.467   -17470.467   -17635.259   -17635.259    318.80139    318.80139    44046.047    44046.047    2328.1576    2328.1576 
Loop time of 34.6205 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.496 ns/day, 9.617 hours/ns, 28.885 timesteps/s
36.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.04      | 34.04      | 34.04      |   0.0 | 98.32
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12304    | 0.12304    | 0.12304    |   0.0 |  0.36
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.3455     | 0.3455     | 0.3455     |   0.0 |  1.00
Other   |            | 0.1115     |            |       |  0.32

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:  669464 ave 669464 max 669464 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669464
Ave neighs/atom = 167.366
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 = 313.160854816446, Press = -3.92130561737199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17470.467   -17470.467   -17635.259   -17635.259    318.80139    318.80139    44046.047    44046.047    2328.1576    2328.1576 
   14000   -17467.917   -17467.917   -17628.879   -17628.879    311.39131    311.39131    44172.563    44172.563   -1865.4631   -1865.4631 
Loop time of 35.5171 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.433 ns/day, 9.866 hours/ns, 28.155 timesteps/s
36.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 34.791     | 34.791     | 34.791     |   0.0 | 97.96
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19367    | 0.19367    | 0.19367    |   0.0 |  0.55
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.51085    | 0.51085    | 0.51085    |   0.0 |  1.44
Other   |            | 0.02122    |            |       |  0.06

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:  672254 ave 672254 max 672254 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 672254
Ave neighs/atom = 168.064
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 = 313.143490200184, Press = -5.42004694560646
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17467.917   -17467.917   -17628.879   -17628.879    311.39131    311.39131    44172.563    44172.563   -1865.4631   -1865.4631 
   15000   -17470.203   -17470.203   -17630.684   -17630.684    310.46095    310.46095    44103.889    44103.889    474.60984    474.60984 
Loop time of 36.0573 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.396 ns/day, 10.016 hours/ns, 27.734 timesteps/s
35.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 35.325     | 35.325     | 35.325     |   0.0 | 97.97
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21446    | 0.21446    | 0.21446    |   0.0 |  0.59
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.47652    | 0.47652    | 0.47652    |   0.0 |  1.32
Other   |            | 0.0414     |            |       |  0.11

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:  667954 ave 667954 max 667954 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 667954
Ave neighs/atom = 166.988
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 = 313.344530275852, Press = 2.74052874990469
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17470.203   -17470.203   -17630.684   -17630.684    310.46095    310.46095    44103.889    44103.889    474.60984    474.60984 
   16000   -17465.661   -17465.661   -17630.147   -17630.147    318.20954    318.20954    44109.411    44109.411    496.86987    496.86987 
Loop time of 38.3142 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.255 ns/day, 10.643 hours/ns, 26.100 timesteps/s
33.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 37.599     | 37.599     | 37.599     |   0.0 | 98.13
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17277    | 0.17277    | 0.17277    |   0.0 |  0.45
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.46054    | 0.46054    | 0.46054    |   0.0 |  1.20
Other   |            | 0.08164    |            |       |  0.21

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:  669818 ave 669818 max 669818 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669818
Ave neighs/atom = 167.454
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 = 313.415669330186, Press = -3.6546681413429
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17465.661   -17465.661   -17630.147   -17630.147    318.20954    318.20954    44109.411    44109.411    496.86987    496.86987 
   17000   -17469.338   -17469.338   -17630.527   -17630.527    311.83015    311.83015    44140.501    44140.501   -880.95291   -880.95291 
Loop time of 43.0537 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.007 ns/day, 11.959 hours/ns, 23.227 timesteps/s
29.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 42.203     | 42.203     | 42.203     |   0.0 | 98.02
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26325    | 0.26325    | 0.26325    |   0.0 |  0.61
Output  | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 |   0.0 |  0.00
Modify  | 0.52594    | 0.52594    | 0.52594    |   0.0 |  1.22
Other   |            | 0.06143    |            |       |  0.14

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:  670064 ave 670064 max 670064 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 670064
Ave neighs/atom = 167.516
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 = 313.398930998848, Press = -0.738919710736576
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 6.243 | 6.243 | 6.243 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17469.338   -17469.338   -17630.527   -17630.527    311.83015    311.83015    44140.501    44140.501   -880.95291   -880.95291 
   18000   -17473.915   -17473.915   -17635.359   -17635.359    312.32266    312.32266     44096.41     44096.41     306.6017     306.6017 
Loop time of 42.2768 on 1 procs for 1000 steps with 4000 atoms

Performance: 2.044 ns/day, 11.744 hours/ns, 23.654 timesteps/s
30.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 41.436     | 41.436     | 41.436     |   0.0 | 98.01
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24314    | 0.24314    | 0.24314    |   0.0 |  0.58
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.54548    | 0.54548    | 0.54548    |   0.0 |  1.29
Other   |            | 0.05192    |            |       |  0.12

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:  669186 ave 669186 max 669186 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 669186
Ave neighs/atom = 167.297
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
44113.9328581307

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0