# 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 3.556477576494217*${_u_distance}
variable latticeconst_converted equal 3.556477576494217*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.55647757649422
Lattice spacing in x,y,z = 3.55648 3.55648 3.55648
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.5648 35.5648 35.5648)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.000793934 secs

variable mass_converted equal 12.0107*${_u_mass}
variable mass_converted equal 12.0107*1

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_531038274471_000-files/b'FeTiClibrary.meam' Fe Ti C ./SM_531038274471_000-files/b'FeTiC.meam' C
mass          1 ${mass_converted}
mass          1 12.0107

# initial volume
variable      v equal vol      # assign formula
variable      V0 equal ${v}    # evaluate initial value
variable      V0 equal 44984.2231084184    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2231084184/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2231084184/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2231084184/(1*1*${_u_distance})
variable      V0_metal equal 44984.2231084184/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2231084184*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2231084184 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 273.15*${_u_temperature}
variable temp_converted equal 273.15*1
variable Tdamp_converted equal 0.1*${_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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 273.15 273.15 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  "273.15 - 0.2"
variable      T_up  equal  "273.15 + 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 = 6.8
  ghost atom cutoff = 6.8
  binsize = 3.4, bins = 11 11 11
  2 neighbor lists, perpetual/occasional/extra = 2 0 0
  (1) pair meam/c, perpetual
      attributes: full, newton on
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
  (2) pair meam/c, perpetual, half/full from (1)
      attributes: half, newton on
      pair build: halffull/newton
      stencil: none
      bin: none
Per MPI rank memory allocation (min/avg/max) = 50.98 | 50.98 | 50.98 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58677.576   -58677.576       -58960       -58960       273.15       273.15    44984.223    44984.223    6706.0641    6706.0641 
    1000    -58370.61    -58370.61    -58651.75    -58651.75     271.9078     271.9078    45234.422    45234.422    3918.1433    3918.1433 
Loop time of 424.77 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.203 ns/day, 117.992 hours/ns, 2.354 timesteps/s
39.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 423.68     | 423.68     | 423.68     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19965    | 0.19965    | 0.19965    |   0.0 |  0.05
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.7906     | 0.7906     | 0.7906     |   0.0 |  0.19
Other   |            | 0.0965     |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    952000 ave 952000 max 952000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.904e+06 ave 1.904e+06 max 1.904e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1904000
Ave neighs/atom = 238
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) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000    -58370.61    -58370.61    -58651.75    -58651.75     271.9078     271.9078    45234.422    45234.422    3918.1433    3918.1433 
    2000   -58399.619   -58399.619    -58674.07    -58674.07    265.43859    265.43859    45241.705    45241.705    1539.1594    1539.1594 
Loop time of 448.717 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.644 hours/ns, 2.229 timesteps/s
40.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 447.55     | 447.55     | 447.55     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26934    | 0.26934    | 0.26934    |   0.0 |  0.06
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.77106    | 0.77106    | 0.77106    |   0.0 |  0.17
Other   |            | 0.1265     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    974593 ave 974593 max 974593 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94919e+06 ave 1.94919e+06 max 1.94919e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1949186
Ave neighs/atom = 243.648
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) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58399.619   -58399.619    -58674.07    -58674.07    265.43859    265.43859    45241.705    45241.705    1539.1594    1539.1594 
    3000   -58387.729   -58387.729   -58670.219   -58670.219    273.21444    273.21444    45257.739    45257.739    501.11653    501.11653 
Loop time of 444.404 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.194 ns/day, 123.445 hours/ns, 2.250 timesteps/s
40.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 443.29     | 443.29     | 443.29     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.23919    | 0.23919    | 0.23919    |   0.0 |  0.05
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.82478    | 0.82478    | 0.82478    |   0.0 |  0.19
Other   |            | 0.04665    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972981 ave 972981 max 972981 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94596e+06 ave 1.94596e+06 max 1.94596e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945962
Ave neighs/atom = 243.245
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) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58387.729   -58387.729   -58670.219   -58670.219    273.21444    273.21444    45257.739    45257.739    501.11653    501.11653 
    4000   -58390.042   -58390.042   -58675.104   -58675.104    275.70193    275.70193    45260.751    45260.751   -179.36782   -179.36782 
Loop time of 482.754 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.179 ns/day, 134.098 hours/ns, 2.071 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    | 481.48     | 481.48     | 481.48     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.20966    | 0.20966    | 0.20966    |   0.0 |  0.04
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.92226    | 0.92226    | 0.92226    |   0.0 |  0.19
Other   |            | 0.1368     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972404 ave 972404 max 972404 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94481e+06 ave 1.94481e+06 max 1.94481e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944808
Ave neighs/atom = 243.101
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 0, Press = 0
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58390.042   -58390.042   -58675.104   -58675.104    275.70193    275.70193    45260.751    45260.751   -179.36782   -179.36782 
    5000    -58394.72    -58394.72   -58678.165   -58678.165    274.13733    274.13733    45262.869    45262.869    -569.6262    -569.6262 
Loop time of 502.521 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.172 ns/day, 139.589 hours/ns, 1.990 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    | 501.01     | 501.01     | 501.01     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26018    | 0.26018    | 0.26018    |   0.0 |  0.05
Output  | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 |   0.0 |  0.00
Modify  | 1.1138     | 1.1138     | 1.1138     |   0.0 |  0.22
Other   |            | 0.1372     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972176 ave 972176 max 972176 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94435e+06 ave 1.94435e+06 max 1.94435e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944352
Ave neighs/atom = 243.044
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 = 272.991602403112, Press = 685.163132614789
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000    -58394.72    -58394.72   -58678.165   -58678.165    274.13733    274.13733    45262.869    45262.869    -569.6262    -569.6262 
    6000   -58385.656   -58385.656   -58673.399   -58673.399    278.29442    278.29442    45288.299    45288.299   -2617.5683   -2617.5683 
Loop time of 504.341 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.171 ns/day, 140.095 hours/ns, 1.983 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    | 502.89     | 502.89     | 502.89     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22161    | 0.22161    | 0.22161    |   0.0 |  0.04
Output  | 0.020106   | 0.020106   | 0.020106   |   0.0 |  0.00
Modify  | 1.1529     | 1.1529     | 1.1529     |   0.0 |  0.23
Other   |            | 0.05752    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972240 ave 972240 max 972240 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94448e+06 ave 1.94448e+06 max 1.94448e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944480
Ave neighs/atom = 243.06
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 = 272.844045024423, Press = 76.7215366742504
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58385.656   -58385.656   -58673.399   -58673.399    278.29442    278.29442    45288.299    45288.299   -2617.5683   -2617.5683 
    7000   -58395.997   -58395.997    -58677.24    -58677.24    272.00756    272.00756    45293.407    45293.407   -3488.7294   -3488.7294 
Loop time of 502.377 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.172 ns/day, 139.549 hours/ns, 1.991 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    | 500.96     | 500.96     | 500.96     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1711     | 0.1711     | 0.1711     |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 1.0898     | 1.0898     | 1.0898     |   0.0 |  0.22
Other   |            | 0.1569     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971229 ave 971229 max 971229 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94246e+06 ave 1.94246e+06 max 1.94246e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1942458
Ave neighs/atom = 242.807
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 = 273.005754887333, Press = 26.2066519622441
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58395.997   -58395.997    -58677.24    -58677.24    272.00756    272.00756    45293.407    45293.407   -3488.7294   -3488.7294 
    8000   -58387.263   -58387.263   -58670.517   -58670.517    273.95356    273.95356    45281.574    45281.574   -1954.4377   -1954.4377 
Loop time of 492.229 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.176 ns/day, 136.730 hours/ns, 2.032 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 490.97     | 490.97     | 490.97     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.33243    | 0.33243    | 0.33243    |   0.0 |  0.07
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.82257    | 0.82257    | 0.82257    |   0.0 |  0.17
Other   |            | 0.1069     |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971161 ave 971161 max 971161 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94232e+06 ave 1.94232e+06 max 1.94232e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1942322
Ave neighs/atom = 242.79
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 = 273.117361940644, Press = 7.52660776573965
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -58387.263   -58387.263   -58670.517   -58670.517    273.95356    273.95356    45281.574    45281.574   -1954.4377   -1954.4377 
    9000   -58392.054   -58392.054   -58673.665   -58673.665    272.36453    272.36453    45269.479    45269.479   -1015.7871   -1015.7871 
Loop time of 498.69 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.173 ns/day, 138.525 hours/ns, 2.005 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    | 497.24     | 497.24     | 497.24     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.41168    | 0.41168    | 0.41168    |   0.0 |  0.08
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.8585     | 0.8585     | 0.8585     |   0.0 |  0.17
Other   |            | 0.1775     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971609 ave 971609 max 971609 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94322e+06 ave 1.94322e+06 max 1.94322e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943218
Ave neighs/atom = 242.902
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 = 273.036382156931, Press = 3.33400453249948
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58392.054   -58392.054   -58673.665   -58673.665    272.36453    272.36453    45269.479    45269.479   -1015.7871   -1015.7871 
   10000   -58393.887   -58393.887   -58676.444   -58676.444    273.27855    273.27855    45267.024    45267.024   -961.18279   -961.18279 
Loop time of 485.01 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.178 ns/day, 134.725 hours/ns, 2.062 timesteps/s
36.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 483.45     | 483.45     | 483.45     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17033    | 0.17033    | 0.17033    |   0.0 |  0.04
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 1.3153     | 1.3153     | 1.3153     |   0.0 |  0.27
Other   |            | 0.07322    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971986 ave 971986 max 971986 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94397e+06 ave 1.94397e+06 max 1.94397e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943972
Ave neighs/atom = 242.996
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 = 273.126670194593, Press = -0.272885902065402
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58393.887   -58393.887   -58676.444   -58676.444    273.27855    273.27855    45267.024    45267.024   -961.18279   -961.18279 
   11000   -58385.734   -58385.734   -58669.637   -58669.637    274.58054    274.58054    45266.257    45266.257   -320.35894   -320.35894 
Loop time of 463.374 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.186 ns/day, 128.715 hours/ns, 2.158 timesteps/s
38.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 462.3      | 462.3      | 462.3      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24141    | 0.24141    | 0.24141    |   0.0 |  0.05
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.75696    | 0.75696    | 0.75696    |   0.0 |  0.16
Other   |            | 0.07567    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972004 ave 972004 max 972004 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94401e+06 ave 1.94401e+06 max 1.94401e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944008
Ave neighs/atom = 243.001
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 = 273.109467634946, Press = -2.53246274204333
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58385.734   -58385.734   -58669.637   -58669.637    274.58054    274.58054    45266.257    45266.257   -320.35894   -320.35894 
   12000   -58392.596   -58392.596    -58674.27    -58674.27      272.425      272.425    45254.762    45254.762      456.247      456.247 
Loop time of 521.21 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.166 ns/day, 144.780 hours/ns, 1.919 timesteps/s
34.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 519.71     | 519.71     | 519.71     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18217    | 0.18217    | 0.18217    |   0.0 |  0.03
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 1.1826     | 1.1826     | 1.1826     |   0.0 |  0.23
Other   |            | 0.1375     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972223 ave 972223 max 972223 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94445e+06 ave 1.94445e+06 max 1.94445e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944446
Ave neighs/atom = 243.056
Neighbor list builds = 0
Dangerous builds = 0
if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable"
if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break"
print "flag: Temp = ${T}, Press = ${P}"
flag: Temp = 273.239327906951, Press = -3.89503601367065
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58392.596   -58392.596    -58674.27    -58674.27      272.425      272.425    45254.762    45254.762      456.247      456.247 
   13000    -58390.22    -58390.22   -58676.379   -58676.379    276.76299    276.76299    45245.427    45245.427    1307.8519    1307.8519 
Loop time of 532.145 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.162 ns/day, 147.818 hours/ns, 1.879 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    | 530.72     | 530.72     | 530.72     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.30355    | 0.30355    | 0.30355    |   0.0 |  0.06
Output  | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 |   0.0 |  0.00
Modify  | 1.0027     | 1.0027     | 1.0027     |   0.0 |  0.19
Other   |            | 0.1177     |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972567 ave 972567 max 972567 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94513e+06 ave 1.94513e+06 max 1.94513e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945134
Ave neighs/atom = 243.142
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 = 273.330291834357, Press = -4.23158145603879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000    -58390.22    -58390.22   -58676.379   -58676.379    276.76299    276.76299    45245.427    45245.427    1307.8519    1307.8519 
   14000   -58392.618   -58392.618   -58674.302   -58674.302    272.43484    272.43484    45235.457    45235.457    2300.4824    2300.4824 
Loop time of 526.132 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.164 ns/day, 146.148 hours/ns, 1.901 timesteps/s
33.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 524.66     | 524.66     | 524.66     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.3065     | 0.3065     | 0.3065     |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 1.0022     | 1.0022     | 1.0022     |   0.0 |  0.19
Other   |            | 0.1675     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972763 ave 972763 max 972763 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94553e+06 ave 1.94553e+06 max 1.94553e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945526
Ave neighs/atom = 243.191
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 = 273.29854278195, Press = -1.89822546234579
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58392.618   -58392.618   -58674.302   -58674.302    272.43484    272.43484    45235.457    45235.457    2300.4824    2300.4824 
   15000   -58389.033   -58389.033   -58669.607   -58669.607    271.36104    271.36104    45230.423    45230.423    3002.8312    3002.8312 
Loop time of 514.464 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.168 ns/day, 142.907 hours/ns, 1.944 timesteps/s
34.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 513.22     | 513.22     | 513.22     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.41878    | 0.41878    | 0.41878    |   0.0 |  0.08
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.76784    | 0.76784    | 0.76784    |   0.0 |  0.15
Other   |            | 0.05726    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973263 ave 973263 max 973263 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94653e+06 ave 1.94653e+06 max 1.94653e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946526
Ave neighs/atom = 243.316
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 = 273.305749086465, Press = 1.26820549186352
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58389.033   -58389.033   -58669.607   -58669.607    271.36104    271.36104    45230.423    45230.423    3002.8312    3002.8312 
   16000   -58397.972   -58397.972    -58677.19    -58677.19    270.04922    270.04922    45227.365    45227.365    2818.1872    2818.1872 
Loop time of 514.557 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.168 ns/day, 142.932 hours/ns, 1.943 timesteps/s
34.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 513.27     | 513.27     | 513.27     |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.26281    | 0.26281    | 0.26281    |   0.0 |  0.05
Output  | 6.485e-05  | 6.485e-05  | 6.485e-05  |   0.0 |  0.00
Modify  | 0.91206    | 0.91206    | 0.91206    |   0.0 |  0.18
Other   |            | 0.1075     |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973728 ave 973728 max 973728 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94746e+06 ave 1.94746e+06 max 1.94746e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947456
Ave neighs/atom = 243.432
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 = 273.197568917065, Press = 3.27923903483267
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58397.972   -58397.972    -58677.19    -58677.19    270.04922    270.04922    45227.365    45227.365    2818.1872    2818.1872 
   17000   -58392.843   -58392.843   -58672.095   -58672.095    270.08206    270.08206    45236.804    45236.804    2213.4811    2213.4811 
Loop time of 489.855 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.176 ns/day, 136.071 hours/ns, 2.041 timesteps/s
36.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 488.57     | 488.57     | 488.57     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.19244    | 0.19244    | 0.19244    |   0.0 |  0.04
Output  | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 |   0.0 |  0.00
Modify  | 1.0356     | 1.0356     | 1.0356     |   0.0 |  0.21
Other   |            | 0.05734    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973415 ave 973415 max 973415 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94683e+06 ave 1.94683e+06 max 1.94683e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946830
Ave neighs/atom = 243.354
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 = 273.193504885249, Press = 4.62633052685769
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58392.843   -58392.843   -58672.095   -58672.095    270.08206    270.08206    45236.804    45236.804    2213.4811    2213.4811 
   18000   -58386.955   -58386.955   -58672.546   -58672.546    276.21278    276.21278    45247.767    45247.767    1310.6963    1310.6963 
Loop time of 480.785 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.551 hours/ns, 2.080 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    | 479.49     | 479.49     | 479.49     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.22161    | 0.22161    | 0.22161    |   0.0 |  0.05
Output  | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 |   0.0 |  0.00
Modify  | 0.98036    | 0.98036    | 0.98036    |   0.0 |  0.20
Other   |            | 0.09746    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    973512 ave 973512 max 973512 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94702e+06 ave 1.94702e+06 max 1.94702e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947024
Ave neighs/atom = 243.378
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 = 273.211261552146, Press = 5.61813739995307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -58386.955   -58386.955   -58672.546   -58672.546    276.21278    276.21278    45247.767    45247.767    1310.6963    1310.6963 
   19000   -58391.482   -58391.482   -58677.289   -58677.289    276.42205    276.42205    45254.066    45254.066    379.10237    379.10237 
Loop time of 472.2 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.183 ns/day, 131.167 hours/ns, 2.118 timesteps/s
37.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 470.86     | 470.86     | 470.86     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.29211    | 0.29211    | 0.29211    |   0.0 |  0.06
Output  | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 |   0.0 |  0.00
Modify  | 0.9345     | 0.9345     | 0.9345     |   0.0 |  0.20
Other   |            | 0.1176     |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972796 ave 972796 max 972796 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94559e+06 ave 1.94559e+06 max 1.94559e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945592
Ave neighs/atom = 243.199
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 = 273.25713460773, Press = 5.77357551588183
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -58391.482   -58391.482   -58677.289   -58677.289    276.42205    276.42205    45254.066    45254.066    379.10237    379.10237 
   20000   -58388.777   -58388.777   -58677.469   -58677.469    279.21253    279.21253    45266.857    45266.857   -852.53185   -852.53185 
Loop time of 476.45 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.181 ns/day, 132.347 hours/ns, 2.099 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    | 475.05     | 475.05     | 475.05     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.25088    | 0.25088    | 0.25088    |   0.0 |  0.05
Output  | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 |   0.0 |  0.00
Modify  | 1.0108     | 1.0108     | 1.0108     |   0.0 |  0.21
Other   |            | 0.1374     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972447 ave 972447 max 972447 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94489e+06 ave 1.94489e+06 max 1.94489e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944894
Ave neighs/atom = 243.112
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 = 273.186778852943, Press = 6.29034177531787
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58388.777   -58388.777   -58677.469   -58677.469    279.21253    279.21253    45266.857    45266.857   -852.53185   -852.53185 
   21000   -58395.289   -58395.289   -58674.774   -58674.774    270.30796    270.30796    45276.095    45276.095   -1735.1415   -1735.1415 
Loop time of 479.931 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.180 ns/day, 133.314 hours/ns, 2.084 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    | 478.61     | 478.61     | 478.61     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.16226    | 0.16226    | 0.16226    |   0.0 |  0.03
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 1.1037     | 1.1037     | 1.1037     |   0.0 |  0.23
Other   |            | 0.05758    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971748 ave 971748 max 971748 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.9435e+06 ave 1.9435e+06 max 1.9435e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943496
Ave neighs/atom = 242.937
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 = 273.138676380301, Press = 5.05712665808307
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -58395.289   -58395.289   -58674.774   -58674.774    270.30796    270.30796    45276.095    45276.095   -1735.1415   -1735.1415 
   22000   -58386.741   -58386.741   -58669.371   -58669.371    273.34866    273.34866    45280.451    45280.451   -1793.8182   -1793.8182 
Loop time of 448.286 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.193 ns/day, 124.524 hours/ns, 2.231 timesteps/s
39.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 447.2      | 447.2      | 447.2      |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1816     | 0.1816     | 0.1816     |   0.0 |  0.04
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.80502    | 0.80502    | 0.80502    |   0.0 |  0.18
Other   |            | 0.09708    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971632 ave 971632 max 971632 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94326e+06 ave 1.94326e+06 max 1.94326e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943264
Ave neighs/atom = 242.908
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 = 273.140128666077, Press = 2.84956071838115
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -58386.741   -58386.741   -58669.371   -58669.371    273.34866    273.34866    45280.451    45280.451   -1793.8182   -1793.8182 
   23000   -58392.434   -58392.434   -58674.691   -58674.691    272.98833    272.98833    45270.405    45270.405   -1153.0294   -1153.0294 
Loop time of 420.184 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.206 ns/day, 116.718 hours/ns, 2.380 timesteps/s
42.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 419.19     | 419.19     | 419.19     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.18077    | 0.18077    | 0.18077    |   0.0 |  0.04
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.66996    | 0.66996    | 0.66996    |   0.0 |  0.16
Other   |            | 0.1479     |            |       |  0.04

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971780 ave 971780 max 971780 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94356e+06 ave 1.94356e+06 max 1.94356e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943560
Ave neighs/atom = 242.945
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 = 273.175518066813, Press = 1.55118264609993
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -58392.434   -58392.434   -58674.691   -58674.691    272.98833    272.98833    45270.405    45270.405   -1153.0294   -1153.0294 
   24000   -58391.331   -58391.331   -58677.212   -58677.212    276.49356    276.49356    45267.927    45267.927   -906.28607   -906.28607 
Loop time of 394.12 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.219 ns/day, 109.478 hours/ns, 2.537 timesteps/s
44.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 393.1      | 393.1      | 393.1      |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17139    | 0.17139    | 0.17139    |   0.0 |  0.04
Output  | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 |   0.0 |  0.00
Modify  | 0.77137    | 0.77137    | 0.77137    |   0.0 |  0.20
Other   |            | 0.07723    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971627 ave 971627 max 971627 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94325e+06 ave 1.94325e+06 max 1.94325e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943254
Ave neighs/atom = 242.907
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 = 273.172720670867, Press = 1.27606056849199
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -58391.331   -58391.331   -58677.212   -58677.212    276.49356    276.49356    45267.927    45267.927   -906.28607   -906.28607 
   25000   -58393.464   -58393.464   -58676.035   -58676.035    273.29266    273.29266    45266.434    45266.434   -789.77538   -789.77538 
Loop time of 428.42 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.202 ns/day, 119.005 hours/ns, 2.334 timesteps/s
42.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 427.29     | 427.29     | 427.29     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.24924    | 0.24924    | 0.24924    |   0.0 |  0.06
Output  | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 |   0.0 |  0.00
Modify  | 0.81927    | 0.81927    | 0.81927    |   0.0 |  0.19
Other   |            | 0.06003    |            |       |  0.01

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    971875 ave 971875 max 971875 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94375e+06 ave 1.94375e+06 max 1.94375e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943750
Ave neighs/atom = 242.969
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 = 273.111069544487, Press = 1.00607812474797
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -58393.464   -58393.464   -58676.035   -58676.035    273.29266    273.29266    45266.434    45266.434   -789.77538   -789.77538 
   26000   -58391.829   -58391.829   -58671.836   -58671.836    270.81231    270.81231    45265.908    45265.908   -482.12871   -482.12871 
Loop time of 465.055 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.186 ns/day, 129.182 hours/ns, 2.150 timesteps/s
39.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 463.9      | 463.9      | 463.9      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21183    | 0.21183    | 0.21183    |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.82565    | 0.82565    | 0.82565    |   0.0 |  0.18
Other   |            | 0.1214     |            |       |  0.03

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972041 ave 972041 max 972041 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94408e+06 ave 1.94408e+06 max 1.94408e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944082
Ave neighs/atom = 243.01
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 = 273.11003239531, Press = 0.5644218343389
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 51.5 | 51.5 | 51.5 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000   -58391.829   -58391.829   -58671.836   -58671.836    270.81231    270.81231    45265.908    45265.908   -482.12871   -482.12871 
   27000   -58394.716   -58394.716   -58674.559   -58674.559    270.65393    270.65393    45263.893    45263.893   -559.55111   -559.55111 
Loop time of 442.703 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.195 ns/day, 122.973 hours/ns, 2.259 timesteps/s
41.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 441.7      | 441.7      | 441.7      |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.21195    | 0.21195    | 0.21195    |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.70504    | 0.70504    | 0.70504    |   0.0 |  0.16
Other   |            | 0.08074    |            |       |  0.02

Nlocal:    8000 ave 8000 max 8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    12817 ave 12817 max 12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    972055 ave 972055 max 972055 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94411e+06 ave 1.94411e+06 max 1.94411e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944110
Ave neighs/atom = 243.014
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_T273.15.out"  else  "print 'not_converged'  file output/vol_T273.15.out"
print '${V}'  file output/vol_T273.15.out
45259.7123606825

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0