# 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 3.556477583944798*${_u_distance}
variable latticeconst_converted equal 3.556477583944798*1
lattice       diamond  ${latticeconst_converted}
lattice       diamond  3.5564775839448
Lattice spacing in x,y,z = 3.5564776 3.5564776 3.5564776
region        simbox  block 0 10 0 10 0 10 units lattice
create_box    1 simbox
Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564776 35.564776 35.564776)
  1 by 1 by 1 MPI processor grid
create_atoms  1 box
Created 8000 atoms
  create_atoms CPU = 0.001 seconds

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

kim_interactions C
#=== BEGIN kim_interactions ==================================
pair_style kim MEAM_LAMMPS_KimJungLee_2009_FeTiC__MO_110119204723_000
pair_coeff * * C
#=== END kim_interactions ====================================


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 44984.2233911352    
variable      V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2233911352/(${_u_distance}*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2233911352/(1*${_u_distance}*${_u_distance})
variable      V0_metal equal 44984.2233911352/(1*1*${_u_distance})
variable      V0_metal equal 44984.2233911352/(1*1*1)
variable      V0_metal_times1000 equal ${V0_metal}*1000
variable      V0_metal_times1000 equal 44984.2233911352*1000

print "Initial system volume: ${V0_metal} Angstroms^3"
Initial system volume: 44984.2233911352 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 293.15*${_u_temperature}
variable temp_converted equal 293.15*1
variable Tdamp_converted equal 0.1*${_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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 ${Tdamp_converted}               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso ${press_converted} ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 ${press_converted} ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 0.1               iso 0 0 ${Pdamp_converted}
fix           ensemble all npt temp 293.15 293.15 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  "293.15 - 0.2"
variable      T_up  equal  "293.15 + 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
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair kim, perpetual
      attributes: full, newton off, cut 6.8
      pair build: full/bin/atomonly
      stencil: full/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
       0   -58656.897   -58656.897       -58960       -58960       293.15       293.15    44984.223    44984.223    7197.0448    7197.0448 
    1000   -58327.354   -58327.354   -58630.405   -58630.405     293.0999     293.0999    45275.238    45275.238    1980.7023    1980.7023 
Loop time of 295.881 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.292 ns/day, 82.189 hours/ns, 3.380 timesteps/s
68.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 295.23     | 295.23     | 295.23     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12156    | 0.12156    | 0.12156    |   0.0 |  0.04
Output  | 6.23e-05   | 6.23e-05   | 6.23e-05   |   0.0 |  0.00
Modify  | 0.49757    | 0.49757    | 0.49757    |   0.0 |  0.17
Other   |            | 0.0354     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.90400e+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 = 238.00000
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    1000   -58327.354   -58327.354   -58630.405   -58630.405     293.0999     293.0999    45275.238    45275.238    1980.7023    1980.7023 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78649    284.78649    45288.184    45288.184    -1018.582    -1018.582 
Loop time of 309.276 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.279 ns/day, 85.910 hours/ns, 3.233 timesteps/s
66.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 308.5      | 308.5      | 308.5      |   0.0 | 99.75
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17301    | 0.17301    | 0.17301    |   0.0 |  0.06
Output  | 5.64e-05   | 5.64e-05   | 5.64e-05   |   0.0 |  0.00
Modify  | 0.54579    | 0.54579    | 0.54579    |   0.0 |  0.18
Other   |            | 0.05566    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94790e+06 ave  1.9479e+06 max  1.9479e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947896
Ave neighs/atom = 243.48700
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    2000   -58358.525   -58358.525   -58652.981   -58652.981    284.78649    284.78649    45288.184    45288.184    -1018.582    -1018.582 
    3000   -58345.617   -58345.617   -58648.989   -58648.989    293.41094    293.41094    45293.881    45293.881   -1006.3549   -1006.3549 
Loop time of 288.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.300 ns/day, 80.125 hours/ns, 3.467 timesteps/s
70.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 287.9      | 287.9      | 287.9      |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10197    | 0.10197    | 0.10197    |   0.0 |  0.04
Output  | 4.81e-05   | 4.81e-05   | 4.81e-05   |   0.0 |  0.00
Modify  | 0.39181    | 0.39181    | 0.39181    |   0.0 |  0.14
Other   |            | 0.05552    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94467e+06 ave 1.94467e+06 max 1.94467e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944670
Ave neighs/atom = 243.08375
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    3000   -58345.617   -58345.617   -58648.989   -58648.989    293.41094    293.41094    45293.881    45293.881   -1006.3549   -1006.3549 
    4000   -58348.227   -58348.227   -58652.772   -58652.772    294.54507    294.54507    45280.908    45280.908   -5.3432949   -5.3432949 
Loop time of 283.789 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.304 ns/day, 78.830 hours/ns, 3.524 timesteps/s
72.5% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 283.17     | 283.17     | 283.17     |   0.0 | 99.78
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10287    | 0.10287    | 0.10287    |   0.0 |  0.04
Output  | 5.8e-05    | 5.8e-05    | 5.8e-05    |   0.0 |  0.00
Modify  | 0.45686    | 0.45686    | 0.45686    |   0.0 |  0.16
Other   |            | 0.05565    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94422e+06 ave 1.94422e+06 max 1.94422e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944216
Ave neighs/atom = 243.02700
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) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    4000   -58348.227   -58348.227   -58652.772   -58652.772    294.54507    294.54507    45280.908    45280.908   -5.3432949   -5.3432949 
    5000   -58353.054   -58353.054   -58657.659   -58657.659    294.60312    294.60312    45255.571    45255.571    2129.7648    2129.7648 
Loop time of 272.921 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.317 ns/day, 75.811 hours/ns, 3.664 timesteps/s
74.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 272.28     | 272.28     | 272.28     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12177    | 0.12177    | 0.12177    |   0.0 |  0.04
Output  | 3.77e-05   | 3.77e-05   | 3.77e-05   |   0.0 |  0.00
Modify  | 0.45937    | 0.45937    | 0.45937    |   0.0 |  0.17
Other   |            | 0.05521    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94528e+06 ave 1.94528e+06 max 1.94528e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945278
Ave neighs/atom = 243.15975
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 = 292.764891907095, Press = -88.2008647235817
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    5000   -58353.054   -58353.054   -58657.659   -58657.659    294.60312    294.60312    45255.571    45255.571    2129.7648    2129.7648 
    6000   -58343.312   -58343.312   -58647.512   -58647.512    294.21072    294.21072    45256.379    45256.379    2631.0209    2631.0209 
Loop time of 271.161 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.322 hours/ns, 3.688 timesteps/s
75.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 270.62     | 270.62     | 270.62     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.13248    | 0.13248    | 0.13248    |   0.0 |  0.05
Output  | 7.79e-05   | 7.79e-05   | 7.79e-05   |   0.0 |  0.00
Modify  | 0.37146    | 0.37146    | 0.37146    |   0.0 |  0.14
Other   |            | 0.03601    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94725e+06 ave 1.94725e+06 max 1.94725e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947250
Ave neighs/atom = 243.40625
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 = 292.778595548571, Press = -82.2523923216556
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    6000   -58343.312   -58343.312   -58647.512   -58647.512    294.21072    294.21072    45256.379    45256.379    2631.0209    2631.0209 
    7000   -58354.548   -58354.548   -58652.877   -58652.877    288.53305    288.53305    45296.749    45296.749   -1731.8066   -1731.8066 
Loop time of 276.451 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.313 ns/day, 76.792 hours/ns, 3.617 timesteps/s
74.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 275.82     | 275.82     | 275.82     |   0.0 | 99.77
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.1597     | 0.1597     | 0.1597     |   0.0 |  0.06
Output  | 4.74e-05   | 4.74e-05   | 4.74e-05   |   0.0 |  0.00
Modify  | 0.42444    | 0.42444    | 0.42444    |   0.0 |  0.15
Other   |            | 0.04563    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94730e+06 ave  1.9473e+06 max  1.9473e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947298
Ave neighs/atom = 243.41225
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 = 292.980364111481, Press = -58.8806212475741
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    7000   -58354.548   -58354.548   -58652.877   -58652.877    288.53305    288.53305    45296.749    45296.749   -1731.8066   -1731.8066 
    8000    -58345.16    -58345.16   -58649.522   -58649.522    294.36736    294.36736    45304.361    45304.361   -2065.2986   -2065.2986 
Loop time of 270.164 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.320 ns/day, 75.045 hours/ns, 3.701 timesteps/s
76.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 269.6      | 269.6      | 269.6      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.15351    | 0.15351    | 0.15351    |   0.0 |  0.06
Output  | 7.14e-05   | 7.14e-05   | 7.14e-05   |   0.0 |  0.00
Modify  | 0.3751     | 0.3751     | 0.3751     |   0.0 |  0.14
Other   |            | 0.0356     |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94394e+06 ave 1.94394e+06 max 1.94394e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943942
Ave neighs/atom = 242.99275
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 = 293.10494284245, Press = -10.6751395340542
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    8000    -58345.16    -58345.16   -58649.522   -58649.522    294.36736    294.36736    45304.361    45304.361   -2065.2986   -2065.2986 
    9000   -58350.582   -58350.582   -58655.274   -58655.274    294.68721    294.68721     45285.18     45285.18   -620.87965   -620.87965 
Loop time of 271.175 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.319 ns/day, 75.326 hours/ns, 3.688 timesteps/s
75.3% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 270.65     | 270.65     | 270.65     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12211    | 0.12211    | 0.12211    |   0.0 |  0.05
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.35107    | 0.35107    | 0.35107    |   0.0 |  0.13
Other   |            | 0.05562    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94452e+06 ave 1.94452e+06 max 1.94452e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944522
Ave neighs/atom = 243.06525
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 = 293.02681749319, Press = -0.429834445596357
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
    9000   -58350.582   -58350.582   -58655.274   -58655.274    294.68721    294.68721     45285.18     45285.18   -620.87965   -620.87965 
   10000   -58352.017   -58352.017   -58651.712   -58651.712    289.85346    289.85346    45267.112    45267.112    1315.7741    1315.7741 
Loop time of 246.75 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.350 ns/day, 68.542 hours/ns, 4.053 timesteps/s
82.8% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 246.16     | 246.16     | 246.16     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.14188    | 0.14188    | 0.14188    |   0.0 |  0.06
Output  | 4.21e-05   | 4.21e-05   | 4.21e-05   |   0.0 |  0.00
Modify  | 0.38999    | 0.38999    | 0.38999    |   0.0 |  0.16
Other   |            | 0.05523    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94475e+06 ave 1.94475e+06 max 1.94475e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944746
Ave neighs/atom = 243.09325
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 = 293.123191361199, Press = -0.461218283874938
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   10000   -58352.017   -58352.017   -58651.712   -58651.712    289.85346    289.85346    45267.112    45267.112    1315.7741    1315.7741 
   11000   -58343.511   -58343.511   -58648.765   -58648.765    295.23043    295.23043    45262.216    45262.216    2061.1641    2061.1641 
Loop time of 244.832 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.353 ns/day, 68.009 hours/ns, 4.084 timesteps/s
83.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244.34     | 244.34     | 244.34     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10347    | 0.10347    | 0.10347    |   0.0 |  0.04
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.35303    | 0.35303    | 0.35303    |   0.0 |  0.14
Other   |            | 0.03568    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94652e+06 ave 1.94652e+06 max 1.94652e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946516
Ave neighs/atom = 243.31450
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 = 293.084061880306, Press = -8.741796859525
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   11000   -58343.511   -58343.511   -58648.765   -58648.765    295.23043    295.23043    45262.216    45262.216    2061.1641    2061.1641 
   12000   -58351.824   -58351.824   -58651.929   -58651.929    290.25028    290.25028      45283.3      45283.3   -314.26961   -314.26961 
Loop time of 241.098 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.358 ns/day, 66.972 hours/ns, 4.148 timesteps/s
84.9% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 240.66     | 240.66     | 240.66     |   0.0 | 99.82
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.08275    | 0.08275    | 0.08275    |   0.0 |  0.03
Output  | 6.08e-05   | 6.08e-05   | 6.08e-05   |   0.0 |  0.00
Modify  | 0.32361    | 0.32361    | 0.32361    |   0.0 |  0.13
Other   |            | 0.03553    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94771e+06 ave 1.94771e+06 max 1.94771e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947712
Ave neighs/atom = 243.46400
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 = 293.200879715982, Press = -13.6411603010609
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   12000   -58351.824   -58351.824   -58651.929   -58651.929    290.25028    290.25028      45283.3      45283.3   -314.26961   -314.26961 
   13000   -58347.021   -58347.021   -58649.472   -58649.472    292.51894    292.51894    45314.993    45314.993   -3112.2525   -3112.2525 
Loop time of 249.887 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.413 hours/ns, 4.002 timesteps/s
82.2% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.29     | 249.29     | 249.29     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12285    | 0.12285    | 0.12285    |   0.0 |  0.05
Output  | 3.74e-05   | 3.74e-05   | 3.74e-05   |   0.0 |  0.00
Modify  | 0.39066    | 0.39066    | 0.39066    |   0.0 |  0.16
Other   |            | 0.08567    |            |       |  0.03

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94527e+06 ave 1.94527e+06 max 1.94527e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945268
Ave neighs/atom = 243.15850
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 = 293.292057126985, Press = -7.7842181498157
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   13000   -58347.021   -58347.021   -58649.472   -58649.472    292.51894    292.51894    45314.993    45314.993   -3112.2525   -3112.2525 
   14000   -58345.656   -58345.656   -58650.555   -58650.555    294.88719    294.88719    45303.859    45303.859   -2101.6268   -2101.6268 
Loop time of 246.343 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.351 ns/day, 68.429 hours/ns, 4.059 timesteps/s
83.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 245.75     | 245.75     | 245.75     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10424    | 0.10424    | 0.10424    |   0.0 |  0.04
Output  | 4.65e-05   | 4.65e-05   | 4.65e-05   |   0.0 |  0.00
Modify  | 0.45689    | 0.45689    | 0.45689    |   0.0 |  0.19
Other   |            | 0.03567    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94301e+06 ave 1.94301e+06 max 1.94301e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943006
Ave neighs/atom = 242.87575
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 = 293.219601290515, Press = 2.72799909339883
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   14000   -58345.656   -58345.656   -58650.555   -58650.555    294.88719    294.88719    45303.859    45303.859   -2101.6268   -2101.6268 
   15000   -58356.644   -58356.644   -58655.527   -58655.527    289.06789    289.06789     45262.55     45262.55    1324.0238    1324.0238 
Loop time of 249.733 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.346 ns/day, 69.370 hours/ns, 4.004 timesteps/s
82.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 249.2      | 249.2      | 249.2      |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.099251   | 0.099251   | 0.099251   |   0.0 |  0.04
Output  | 4.75e-05   | 4.75e-05   | 4.75e-05   |   0.0 |  0.00
Modify  | 0.3312     | 0.3312     | 0.3312     |   0.0 |  0.13
Other   |            | 0.1053     |            |       |  0.04

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94328e+06 ave 1.94328e+06 max 1.94328e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1943276
Ave neighs/atom = 242.90950
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 = 293.173553939264, Press = 3.01579612711577
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   15000   -58356.644   -58356.644   -58655.527   -58655.527    289.06789    289.06789     45262.55     45262.55    1324.0238    1324.0238 
   16000   -58346.097   -58346.097   -58649.405   -58649.405    293.34828    293.34828    45260.523    45260.523    2225.6692    2225.6692 
Loop time of 250.558 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.345 ns/day, 69.600 hours/ns, 3.991 timesteps/s
82.1% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 250.05     | 250.05     | 250.05     |   0.0 | 99.80
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.12239    | 0.12239    | 0.12239    |   0.0 |  0.05
Output  | 5.33e-05   | 5.33e-05   | 5.33e-05   |   0.0 |  0.00
Modify  | 0.35077    | 0.35077    | 0.35077    |   0.0 |  0.14
Other   |            | 0.03539    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94689e+06 ave 1.94689e+06 max 1.94689e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1946888
Ave neighs/atom = 243.36100
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 = 293.081190559406, Press = -2.45995666845166
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   16000   -58346.097   -58346.097   -58649.405   -58649.405    293.34828    293.34828    45260.523    45260.523    2225.6692    2225.6692 
   17000   -58351.105   -58351.105   -58653.395   -58653.395    292.36381    292.36381    45274.252    45274.252    461.67255    461.67255 
Loop time of 256.531 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.337 ns/day, 71.259 hours/ns, 3.898 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.92     | 255.92     | 255.92     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.11416    | 0.11416    | 0.11416    |   0.0 |  0.04
Output  | 4.67e-05   | 4.67e-05   | 4.67e-05   |   0.0 |  0.00
Modify  | 0.46577    | 0.46577    | 0.46577    |   0.0 |  0.18
Other   |            | 0.03608    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94712e+06 ave 1.94712e+06 max 1.94712e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1947124
Ave neighs/atom = 243.39050
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 = 293.089248897357, Press = -5.45629092023432
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   17000   -58351.105   -58351.105   -58653.395   -58653.395    292.36381    292.36381    45274.252    45274.252    461.67255    461.67255 
   18000    -58345.92    -58345.92   -58652.509   -58652.509     296.5215     296.5215    45294.441    45294.441   -1319.6569   -1319.6569 
Loop time of 255.33 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 70.925 hours/ns, 3.917 timesteps/s
80.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 254.73     | 254.73     | 254.73     |   0.0 | 99.76
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.17422    | 0.17422    | 0.17422    |   0.0 |  0.07
Output  | 4.62e-05   | 4.62e-05   | 4.62e-05   |   0.0 |  0.00
Modify  | 0.39431    | 0.39431    | 0.39431    |   0.0 |  0.15
Other   |            | 0.03566    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94566e+06 ave 1.94566e+06 max 1.94566e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945664
Ave neighs/atom = 243.20800
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 = 293.205764310764, Press = -4.85170687969502
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   18000    -58345.92    -58345.92   -58652.509   -58652.509     296.5215     296.5215    45294.441    45294.441   -1319.6569   -1319.6569 
   19000    -58347.36    -58347.36   -58649.277   -58649.277    292.00362    292.00362    45311.898    45311.898   -2831.4255   -2831.4255 
Loop time of 244.705 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.353 ns/day, 67.974 hours/ns, 4.087 timesteps/s
83.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 244.19     | 244.19     | 244.19     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10448    | 0.10448    | 0.10448    |   0.0 |  0.04
Output  | 4.54e-05   | 4.54e-05   | 4.54e-05   |   0.0 |  0.00
Modify  | 0.37177    | 0.37177    | 0.37177    |   0.0 |  0.15
Other   |            | 0.03533    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94422e+06 ave 1.94422e+06 max 1.94422e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1944216
Ave neighs/atom = 243.02700
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 = 293.224314623136, Press = -0.369076712160781
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   19000    -58347.36    -58347.36   -58649.277   -58649.277    292.00362    292.00362    45311.898    45311.898   -2831.4255   -2831.4255 
   20000   -58351.508   -58351.508   -58653.021   -58653.021    291.61145    291.61145    45277.229    45277.229    186.23137    186.23137 
Loop time of 257.739 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.335 ns/day, 71.594 hours/ns, 3.880 timesteps/s
79.4% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 257.19     | 257.19     | 257.19     |   0.0 | 99.79
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.10262    | 0.10262    | 0.10262    |   0.0 |  0.04
Output  | 4.56e-05   | 4.56e-05   | 4.56e-05   |   0.0 |  0.00
Modify  | 0.39199    | 0.39199    | 0.39199    |   0.0 |  0.15
Other   |            | 0.05342    |            |       |  0.02

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94292e+06 ave 1.94292e+06 max 1.94292e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1942918
Ave neighs/atom = 242.86475
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 = 293.312561975463, Press = 5.83297323594808
next a
jump SELF top
variable a loop 2000
run 1000
Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes
Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 
   20000   -58351.508   -58351.508   -58653.021   -58653.021    291.61145    291.61145    45277.229    45277.229    186.23137    186.23137 
   21000   -58345.001   -58345.001   -58652.818   -58652.818    297.70884    297.70884    45253.433    45253.433    2722.9679    2722.9679 
Loop time of 255.488 on 1 procs for 1000 steps with 8000 atoms

Performance: 0.338 ns/day, 70.969 hours/ns, 3.914 timesteps/s
80.0% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 255.01     | 255.01     | 255.01     |   0.0 | 99.81
Neigh   | 0          | 0          | 0          |   0.0 |  0.00
Comm    | 0.081816   | 0.081816   | 0.081816   |   0.0 |  0.03
Output  | 8.69e-05   | 8.69e-05   | 8.69e-05   |   0.0 |  0.00
Modify  | 0.36096    | 0.36096    | 0.36096    |   0.0 |  0.14
Other   |            | 0.03544    |            |       |  0.01

Nlocal:        8000.00 ave        8000 max        8000 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:        12817.0 ave       12817 max       12817 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         0.00000 ave           0 max           0 min
Histogram: 1 0 0 0 0 0 0 0 0 0
FullNghs:  1.94584e+06 ave 1.94584e+06 max 1.94584e+06 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1945844
Ave neighs/atom = 243.23050
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_T293.15.out"  else  "print 'not_converged'  file output/vol_T293.15.out"
print '${V}'  file output/vol_T293.15.out
45280.6357997823

print "LAMMPS calculation completed"
LAMMPS calculation completed
quit 0