# 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 3.521391734480858*${_u_distance}
variable latticeconst_converted equal 3.521391734480858*1
lattice       fcc  ${latticeconst_converted}
lattice       fcc  3.52139173448086
Lattice spacing in x,y,z = 3.52139 3.52139 3.52139
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0 0 0) to (35.2139 35.2139 35.2139)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 4000 atoms
  create_atoms CPU = 0.000349045 secs

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

# specify which KIM Model to use
pair_style meam/c
pair_coeff * * ./SM_971529344487_000-files/b'library.VNiTi_maisel.meam' V Ni Ti ./SM_971529344487_000-files/b'VNiTi_maisel.meam' 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 43665.9608973572    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*1*${_u_distance})
variable      V0_metal equal 43665.9608973572/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 43665.9608973572*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 43665.9608973572 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 333.15*${_u_temperature}
variable temp_converted equal 333.15*1
variable Tdamp_converted equal 0.1*${_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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 333.15 333.15 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  "333.15 - 0.2"
variable      T_up  equal  "333.15 + 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
  ghost atom cutoff = 7
  binsize = 3.5, 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) = 18.72 | 18.72 | 18.72 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -17627.791   -17627.791       -17800       -17800       333.15       333.15    43665.961    43665.961    4212.4335    4212.4335 
    1000   -17443.958   -17443.958   -17617.631   -17617.631    335.98317    335.98317    44231.265    44231.265   -1099.1382   -1099.1382 
Loop time of 105.972 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.815 ns/day, 29.437 hours/ns, 9.436 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 105.61     | 105.61     | 105.61     |   0.0 | 99.66
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.060312   | 0.060312   | 0.060312   |   0.0 |  0.06
Output  | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 |   0.0 |  0.00
Modify  | 0.27869    | 0.27869    | 0.27869    |   0.0 |  0.26
Other   |            | 0.02029    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    5841 ave 5841 max 5841 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    268000 ave 268000 max 268000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  536000 ave 536000 max 536000 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 536000
Ave neighs/atom = 134
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -17443.958   -17443.958   -17617.631   -17617.631    335.98317    335.98317    44231.265    44231.265   -1099.1382   -1099.1382 
    2000   -17454.558   -17454.558   -17627.461   -17627.461    334.49271    334.49271    44205.753    44205.753   -961.70987   -961.70987 
Loop time of 107.894 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.801 ns/day, 29.970 hours/ns, 9.268 timesteps/s
67.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 107.61     | 107.61     | 107.61     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062412   | 0.062412   | 0.062412   |   0.0 |  0.06
Output  | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 |   0.0 |  0.00
Modify  | 0.20026    | 0.20026    | 0.20026    |   0.0 |  0.19
Other   |            | 0.02051    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6139 ave 6139 max 6139 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270533 ave 270533 max 270533 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541066 ave 541066 max 541066 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541066
Ave neighs/atom = 135.267
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -17454.558   -17454.558   -17627.461   -17627.461    334.49271    334.49271    44205.753    44205.753   -961.70987   -961.70987 
    3000   -17453.399   -17453.399   -17622.943   -17622.943    327.99346    327.99346    44171.573    44171.573    747.49908    747.49908 
Loop time of 111.475 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.775 ns/day, 30.965 hours/ns, 8.971 timesteps/s
65.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 111.18     | 111.18     | 111.18     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.052666   | 0.052666   | 0.052666   |   0.0 |  0.05
Output  | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 |   0.0 |  0.00
Modify  | 0.2216     | 0.2216     | 0.2216     |   0.0 |  0.20
Other   |            | 0.02081    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6162 ave 6162 max 6162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270452 ave 270452 max 270452 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540904 ave 540904 max 540904 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540904
Ave neighs/atom = 135.226
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -17453.399   -17453.399   -17622.943   -17622.943    327.99346    327.99346    44171.573    44171.573    747.49908    747.49908 
    4000   -17451.167   -17451.167   -17625.231   -17625.231    336.73855    336.73855    44179.489    44179.489    391.43276    391.43276 
Loop time of 109.551 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.431 hours/ns, 9.128 timesteps/s
66.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.31     | 109.31     | 109.31     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062571   | 0.062571   | 0.062571   |   0.0 |  0.06
Output  | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 |   0.0 |  0.00
Modify  | 0.15874    | 0.15874    | 0.15874    |   0.0 |  0.14
Other   |            | 0.02054    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6148 ave 6148 max 6148 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270622 ave 270622 max 270622 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541244 ave 541244 max 541244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541244
Ave neighs/atom = 135.311
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) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -17451.167   -17451.167   -17625.231   -17625.231    336.73855    336.73855    44179.489    44179.489    391.43276    391.43276 
    5000   -17456.257   -17456.257   -17628.396   -17628.396     333.0137     333.0137    44193.812    44193.812    -605.8283    -605.8283 
Loop time of 109.438 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.789 ns/day, 30.399 hours/ns, 9.138 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 109.14     | 109.14     | 109.14     |   0.0 | 99.73
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042542   | 0.042542   | 0.042542   |   0.0 |  0.04
Output  | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 |   0.0 |  0.00
Modify  | 0.23347    | 0.23347    | 0.23347    |   0.0 |  0.21
Other   |            | 0.02059    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6169 ave 6169 max 6169 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270622 ave 270622 max 270622 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541244 ave 541244 max 541244 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541244
Ave neighs/atom = 135.311
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 = 331.166240512578, Press = -562.092678549273
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -17456.257   -17456.257   -17628.396   -17628.396     333.0137     333.0137    44193.812    44193.812    -605.8283    -605.8283 
    6000   -17450.116   -17450.116   -17623.948   -17623.948     336.2898     336.2898     44234.89     44234.89    -1858.433    -1858.433 
Loop time of 103.006 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.839 ns/day, 28.613 hours/ns, 9.708 timesteps/s
70.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102.7      | 102.7      | 102.7      |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062138   | 0.062138   | 0.062138   |   0.0 |  0.06
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.18243    | 0.18243    | 0.18243    |   0.0 |  0.18
Other   |            | 0.06042    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6143 ave 6143 max 6143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270535 ave 270535 max 270535 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541070 ave 541070 max 541070 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541070
Ave neighs/atom = 135.268
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 = 332.563823113056, Press = 24.0124570255907
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -17450.116   -17450.116   -17623.948   -17623.948     336.2898     336.2898     44234.89     44234.89    -1858.433    -1858.433 
    7000   -17456.609   -17456.609    -17632.12    -17632.12    339.53748    339.53748    44120.874    44120.874    2212.4728    2212.4728 
Loop time of 107.235 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.806 ns/day, 29.787 hours/ns, 9.325 timesteps/s
67.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 106.89     | 106.89     | 106.89     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042653   | 0.042653   | 0.042653   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.27614    | 0.27614    | 0.27614    |   0.0 |  0.26
Other   |            | 0.02128    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6162 ave 6162 max 6162 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270472 ave 270472 max 270472 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540944 ave 540944 max 540944 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540944
Ave neighs/atom = 135.236
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 = 332.921266085802, Press = 16.8435369437385
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -17456.609   -17456.609    -17632.12    -17632.12    339.53748    339.53748    44120.874    44120.874    2212.4728    2212.4728 
    8000   -17451.369   -17451.369   -17626.328   -17626.328    338.46897    338.46897    44173.102    44173.102    492.69333    492.69333 
Loop time of 108.958 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.793 ns/day, 30.266 hours/ns, 9.178 timesteps/s
66.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 108.63     | 108.63     | 108.63     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082071   | 0.082071   | 0.082071   |   0.0 |  0.08
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.20272    | 0.20272    | 0.20272    |   0.0 |  0.19
Other   |            | 0.04041    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6122 ave 6122 max 6122 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270684 ave 270684 max 270684 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541368 ave 541368 max 541368 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541368
Ave neighs/atom = 135.342
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 = 332.945669816385, Press = -19.6739102707679
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000   -17451.369   -17451.369   -17626.328   -17626.328    338.46897    338.46897    44173.102    44173.102    492.69333    492.69333 
    9000   -17453.692   -17453.692   -17627.651   -17627.651    336.53704    336.53704    44216.726    44216.726   -1386.2907   -1386.2907 
Loop time of 104.631 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.826 ns/day, 29.064 hours/ns, 9.557 timesteps/s
69.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 104.3      | 104.3      | 104.3      |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042894   | 0.042894   | 0.042894   |   0.0 |  0.04
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.22489    | 0.22489    | 0.22489    |   0.0 |  0.21
Other   |            | 0.06102    |            |       |  0.06

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6213 ave 6213 max 6213 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270570 ave 270570 max 270570 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541140 ave 541140 max 541140 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541140
Ave neighs/atom = 135.285
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 = 332.891820496661, Press = -7.44307135041943
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -17453.692   -17453.692   -17627.651   -17627.651    336.53704    336.53704    44216.726    44216.726   -1386.2907   -1386.2907 
   10000   -17454.572   -17454.572   -17626.207   -17626.207      332.038      332.038    44187.125    44187.125   -115.63944   -115.63944 
Loop time of 101.598 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.850 ns/day, 28.222 hours/ns, 9.843 timesteps/s
71.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.27     | 101.27     | 101.27     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082089   | 0.082089   | 0.082089   |   0.0 |  0.08
Output  | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 |   0.0 |  0.00
Modify  | 0.20418    | 0.20418    | 0.20418    |   0.0 |  0.20
Other   |            | 0.04051    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6077 ave 6077 max 6077 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270505 ave 270505 max 270505 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541010 ave 541010 max 541010 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541010
Ave neighs/atom = 135.252
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 = 333.0012930514, Press = 1.01199287759647
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -17454.572   -17454.572   -17626.207   -17626.207      332.038      332.038    44187.125    44187.125   -115.63944   -115.63944 
   11000     -17449.6     -17449.6   -17621.646   -17621.646    332.83651    332.83651    44160.105    44160.105    1446.3358    1446.3358 
Loop time of 102.283 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.845 ns/day, 28.412 hours/ns, 9.777 timesteps/s
71.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 102        | 102        | 102        |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042823   | 0.042823   | 0.042823   |   0.0 |  0.04
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.22362    | 0.22362    | 0.22362    |   0.0 |  0.22
Other   |            | 0.0204     |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6187 ave 6187 max 6187 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270556 ave 270556 max 270556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541112 ave 541112 max 541112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541112
Ave neighs/atom = 135.278
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 = 333.286904810121, Press = -5.10650127355303
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000     -17449.6     -17449.6   -17621.646   -17621.646    332.83651    332.83651    44160.105    44160.105    1446.3358    1446.3358 
   12000   -17451.263   -17451.263    -17623.94    -17623.94    334.05585    334.05585    44227.469    44227.469   -1561.5997   -1561.5997 
Loop time of 101.437 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.852 ns/day, 28.177 hours/ns, 9.858 timesteps/s
71.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 101.13     | 101.13     | 101.13     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062532   | 0.062532   | 0.062532   |   0.0 |  0.06
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.22393    | 0.22393    | 0.22393    |   0.0 |  0.22
Other   |            | 0.02061    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6127 ave 6127 max 6127 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270621 ave 270621 max 270621 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541242 ave 541242 max 541242 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541242
Ave neighs/atom = 135.31
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 = 333.19210480355, Press = -14.9935933933555
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -17451.263   -17451.263    -17623.94    -17623.94    334.05585    334.05585    44227.469    44227.469   -1561.5997   -1561.5997 
   13000   -17454.402   -17454.402   -17628.014   -17628.014    335.86333    335.86333    44233.895    44233.895   -2153.1545   -2153.1545 
Loop time of 100.769 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.857 ns/day, 27.991 hours/ns, 9.924 timesteps/s
71.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 100.46     | 100.46     | 100.46     |   0.0 | 99.70
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.0621     | 0.0621     | 0.0621     |   0.0 |  0.06
Output  | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 |   0.0 |  0.00
Modify  | 0.2025     | 0.2025     | 0.2025     |   0.0 |  0.20
Other   |            | 0.04038    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6154 ave 6154 max 6154 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270524 ave 270524 max 270524 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541048 ave 541048 max 541048 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541048
Ave neighs/atom = 135.262
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 = 333.286400055618, Press = 2.18591826431122
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -17454.402   -17454.402   -17628.014   -17628.014    335.86333    335.86333    44233.895    44233.895   -2153.1545   -2153.1545 
   14000   -17449.296   -17449.296   -17623.096   -17623.096    336.22666    336.22666    44169.541    44169.541    1000.4938    1000.4938 
Loop time of 100.207 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.862 ns/day, 27.835 hours/ns, 9.979 timesteps/s
72.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 99.86      | 99.86      | 99.86      |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082467   | 0.082467   | 0.082467   |   0.0 |  0.08
Output  | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 |   0.0 |  0.00
Modify  | 0.22418    | 0.22418    | 0.22418    |   0.0 |  0.22
Other   |            | 0.04077    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6144 ave 6144 max 6144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270434 ave 270434 max 270434 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540868 ave 540868 max 540868 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540868
Ave neighs/atom = 135.217
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 = 333.292163819089, Press = 1.67707559822529
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -17449.296   -17449.296   -17623.096   -17623.096    336.22666    336.22666    44169.541    44169.541    1000.4938    1000.4938 
   15000   -17453.241   -17453.241   -17625.876   -17625.876    333.97307    333.97307    44172.385    44172.385    577.53573    577.53573 
Loop time of 94.4294 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.915 ns/day, 26.230 hours/ns, 10.590 timesteps/s
77.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.162     | 94.162     | 94.162     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.043462   | 0.043462   | 0.043462   |   0.0 |  0.05
Output  | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 |   0.0 |  0.00
Modify  | 0.20356    | 0.20356    | 0.20356    |   0.0 |  0.22
Other   |            | 0.02063    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6183 ave 6183 max 6183 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270631 ave 270631 max 270631 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541262 ave 541262 max 541262 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541262
Ave neighs/atom = 135.315
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 = 333.477020794232, Press = -4.62371085931191
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -17453.241   -17453.241   -17625.876   -17625.876    333.97307    333.97307    44172.385    44172.385    577.53573    577.53573 
   16000   -17446.644   -17446.644   -17623.539   -17623.539    342.21639    342.21639    44229.498    44229.498   -1476.6312   -1476.6312 
Loop time of 94.9309 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.910 ns/day, 26.370 hours/ns, 10.534 timesteps/s
76.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 94.583     | 94.583     | 94.583     |   0.0 | 99.63
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042873   | 0.042873   | 0.042873   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26375    | 0.26375    | 0.26375    |   0.0 |  0.28
Other   |            | 0.0408     |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6152 ave 6152 max 6152 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270630 ave 270630 max 270630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541260 ave 541260 max 541260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541260
Ave neighs/atom = 135.315
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 = 333.534295124725, Press = -2.24782055297594
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -17446.644   -17446.644   -17623.539   -17623.539    342.21639    342.21639    44229.498    44229.498   -1476.6312   -1476.6312 
   17000   -17451.774   -17451.774   -17624.989   -17624.989    335.09609    335.09609    44187.347    44187.347    99.304072    99.304072 
Loop time of 94.1252 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.918 ns/day, 26.146 hours/ns, 10.624 timesteps/s
77.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 93.858     | 93.858     | 93.858     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062537   | 0.062537   | 0.062537   |   0.0 |  0.07
Output  | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 |   0.0 |  0.00
Modify  | 0.18447    | 0.18447    | 0.18447    |   0.0 |  0.20
Other   |            | 0.02064    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6164 ave 6164 max 6164 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270556 ave 270556 max 270556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541112 ave 541112 max 541112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541112
Ave neighs/atom = 135.278
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 = 333.631258366145, Press = 4.78399475452761
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -17451.774   -17451.774   -17624.989   -17624.989    335.09609    335.09609    44187.347    44187.347    99.304072    99.304072 
   18000   -17453.055   -17453.055   -17627.107   -17627.107    336.71464    336.71464    44108.218    44108.218    3146.6442    3146.6442 
Loop time of 118.061 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.732 ns/day, 32.795 hours/ns, 8.470 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 117.67     | 117.67     | 117.67     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.078923   | 0.078923   | 0.078923   |   0.0 |  0.07
Output  | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 |   0.0 |  0.00
Modify  | 0.20284    | 0.20284    | 0.20284    |   0.0 |  0.17
Other   |            | 0.111      |            |       |  0.09

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6160 ave 6160 max 6160 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270617 ave 270617 max 270617 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541234 ave 541234 max 541234 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541234
Ave neighs/atom = 135.309
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 = 333.556676605709, Press = -3.28117818477433
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000   -17453.055   -17453.055   -17627.107   -17627.107    336.71464    336.71464    44108.218    44108.218    3146.6442    3146.6442 
   19000   -17449.528   -17449.528   -17623.721   -17623.721    336.98863    336.98863    44215.568    44215.568   -901.63964   -901.63964 
Loop time of 126.43 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.683 ns/day, 35.119 hours/ns, 7.910 timesteps/s
57.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 126.01     | 126.01     | 126.01     |   0.0 | 99.67
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062586   | 0.062586   | 0.062586   |   0.0 |  0.05
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.31796    | 0.31796    | 0.31796    |   0.0 |  0.25
Other   |            | 0.0412     |            |       |  0.03

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6138 ave 6138 max 6138 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270730 ave 270730 max 270730 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541460 ave 541460 max 541460 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541460
Ave neighs/atom = 135.365
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 = 333.546040224288, Press = -3.64939533995132
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000   -17449.528   -17449.528   -17623.721   -17623.721    336.98863    336.98863    44215.568    44215.568   -901.63964   -901.63964 
   20000    -17452.09    -17452.09   -17623.052   -17623.052     330.7366     330.7366    44200.014    44200.014   -305.99468   -305.99468 
Loop time of 119.66 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.722 ns/day, 33.239 hours/ns, 8.357 timesteps/s
61.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.27     | 119.27     | 119.27     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10365    | 0.10365    | 0.10365    |   0.0 |  0.09
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.26059    | 0.26059    | 0.26059    |   0.0 |  0.22
Other   |            | 0.02279    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6144 ave 6144 max 6144 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270561 ave 270561 max 270561 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541122 ave 541122 max 541122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541122
Ave neighs/atom = 135.28
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 = 333.456886432738, Press = 0.542317642681254
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000    -17452.09    -17452.09   -17623.052   -17623.052     330.7366     330.7366    44200.014    44200.014   -305.99468   -305.99468 
   21000   -17460.331   -17460.331   -17629.829   -17629.829    327.90452    327.90452    44139.573    44139.573    1474.4656    1474.4656 
Loop time of 119.945 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.720 ns/day, 33.318 hours/ns, 8.337 timesteps/s
60.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.56     | 119.56     | 119.56     |   0.0 | 99.68
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.082366   | 0.082366   | 0.082366   |   0.0 |  0.07
Output  | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 |   0.0 |  0.00
Modify  | 0.28461    | 0.28461    | 0.28461    |   0.0 |  0.24
Other   |            | 0.02093    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6146 ave 6146 max 6146 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270561 ave 270561 max 270561 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541122 ave 541122 max 541122 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541122
Ave neighs/atom = 135.28
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 = 333.357675915385, Press = -0.0115562521608514
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   21000   -17460.331   -17460.331   -17629.829   -17629.829    327.90452    327.90452    44139.573    44139.573    1474.4656    1474.4656 
   22000   -17452.864   -17452.864   -17623.023   -17623.023    329.18545    329.18545    44176.807    44176.807    647.05903    647.05903 
Loop time of 121.995 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.708 ns/day, 33.887 hours/ns, 8.197 timesteps/s
59.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 121.56     | 121.56     | 121.56     |   0.0 | 99.65
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.063005   | 0.063005   | 0.063005   |   0.0 |  0.05
Output  | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 |   0.0 |  0.00
Modify  | 0.32419    | 0.32419    | 0.32419    |   0.0 |  0.27
Other   |            | 0.04538    |            |       |  0.04

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6131 ave 6131 max 6131 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270596 ave 270596 max 270596 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541192 ave 541192 max 541192 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541192
Ave neighs/atom = 135.298
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 = 333.296036718336, Press = -5.11041473048715
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   22000   -17452.864   -17452.864   -17623.023   -17623.023    329.18545    329.18545    44176.807    44176.807    647.05903    647.05903 
   23000   -17457.283   -17457.283   -17626.312   -17626.312    326.99847    326.99847    44287.599    44287.599   -4253.7805   -4253.7805 
Loop time of 118.417 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.730 ns/day, 32.894 hours/ns, 8.445 timesteps/s
61.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 118.05     | 118.05     | 118.05     |   0.0 | 99.69
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.04269    | 0.04269    | 0.04269    |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.30403    | 0.30403    | 0.30403    |   0.0 |  0.26
Other   |            | 0.02078    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6118 ave 6118 max 6118 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270604 ave 270604 max 270604 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541208 ave 541208 max 541208 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541208
Ave neighs/atom = 135.302
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 = 333.234711608739, Press = -0.372325920209547
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   23000   -17457.283   -17457.283   -17626.312   -17626.312    326.99847    326.99847    44287.599    44287.599   -4253.7805   -4253.7805 
   24000   -17451.254   -17451.254   -17626.594   -17626.594    339.20674    339.20674    44176.515    44176.515    397.97414    397.97414 
Loop time of 119.426 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.723 ns/day, 33.174 hours/ns, 8.373 timesteps/s
60.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 119.08     | 119.08     | 119.08     |   0.0 | 99.71
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.062556   | 0.062556   | 0.062556   |   0.0 |  0.05
Output  | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 |   0.0 |  0.00
Modify  | 0.18313    | 0.18313    | 0.18313    |   0.0 |  0.15
Other   |            | 0.1007     |            |       |  0.08

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6143 ave 6143 max 6143 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270393 ave 270393 max 270393 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  540786 ave 540786 max 540786 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 540786
Ave neighs/atom = 135.196
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 = 333.193929065301, Press = 2.91689499978885
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   24000   -17451.254   -17451.254   -17626.594   -17626.594    339.20674    339.20674    44176.515    44176.515    397.97414    397.97414 
   25000   -17454.353   -17454.353   -17627.899   -17627.899     335.7366     335.7366    44147.006    44147.006    1347.5174    1347.5174 
Loop time of 116.804 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.740 ns/day, 32.446 hours/ns, 8.561 timesteps/s
62.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 116.48     | 116.48     | 116.48     |   0.0 | 99.72
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042697   | 0.042697   | 0.042697   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.26425    | 0.26425    | 0.26425    |   0.0 |  0.23
Other   |            | 0.02064    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6129 ave 6129 max 6129 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270630 ave 270630 max 270630 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541260 ave 541260 max 541260 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541260
Ave neighs/atom = 135.315
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 = 333.079386543188, Press = -1.29251779003879
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   25000   -17454.353   -17454.353   -17627.899   -17627.899     335.7366     335.7366    44147.006    44147.006    1347.5174    1347.5174 
   26000    -17457.64    -17457.64   -17629.819   -17629.819    333.09156    333.09156    44202.964    44202.964   -1159.8485   -1159.8485 
Loop time of 115.655 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.747 ns/day, 32.126 hours/ns, 8.646 timesteps/s
63.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 115.36     | 115.36     | 115.36     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.042841   | 0.042841   | 0.042841   |   0.0 |  0.04
Output  | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 |   0.0 |  0.00
Modify  | 0.23502    | 0.23502    | 0.23502    |   0.0 |  0.20
Other   |            | 0.02084    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6174 ave 6174 max 6174 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270690 ave 270690 max 270690 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541380 ave 541380 max 541380 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541380
Ave neighs/atom = 135.345
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 = 333.052278625976, Press = -2.37930143604113
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 18.78 | 18.78 | 18.78 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   26000    -17457.64    -17457.64   -17629.819   -17629.819    333.09156    333.09156    44202.964    44202.964   -1159.8485   -1159.8485 
   27000   -17451.824   -17451.824   -17627.738   -17627.738    340.31631    340.31631    44211.782    44211.782   -1199.0018   -1199.0018 
Loop time of 112.929 on 1 procs for 1000 steps with 4000 atoms

Performance: 0.765 ns/day, 31.369 hours/ns, 8.855 timesteps/s
64.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 112.63     | 112.63     | 112.63     |   0.0 | 99.74
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.092777   | 0.092777   | 0.092777   |   0.0 |  0.08
Output  | 3.314e-05  | 3.314e-05  | 3.314e-05  |   0.0 |  0.00
Modify  | 0.18298    | 0.18298    | 0.18298    |   0.0 |  0.16
Other   |            | 0.02066    |            |       |  0.02

Nlocal:    4000 ave 4000 max 4000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    6134 ave 6134 max 6134 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    270556 ave 270556 max 270556 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  541112 ave 541112 max 541112 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 541112
Ave neighs/atom = 135.278
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_T333.15.out"  else  "print 'not_converged'  file output/vol_T333.15.out"
print '${V}'  file output/vol_T333.15.out
44186.7307047451

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0